Molecule

Mercaptopurine

AlkaPlorer ID: AK001572

Synonym: None

IUPAC Name: 3,7-dihydropurine-6-thione

Structure

SMILES: SC1=NC=NC2=C1N=CN2

InChI: InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)

InChIKey: GLVAUDGFNGKCSF-UHFFFAOYSA-N

Reference

Phenylethanoid Glycosides from <i>Lantana fucata</i> with <i>in Vitro</i> Anti-inflammatory Activity

PubChem CID: 667490

CAS: 1194-62-3

LOTUS: LTS0233990

COCONUT: CNP0166130

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Origanum dictamnus	Origanum	Lamiaceae	Lamiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 152.18200000000002

TPSA？: 54.46

MolLogP？: 0.6416

Number of H-Donors: 2

Number of H-Acceptors: 4

RingCount: 2

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Acinetobacter baumannii	Acinetobacter baumannii	Inhibition	19.41	%	10.6019/CHEMBL4513141
Agaricus bisporus	Tyrosinase	Ki	16000.0	nM	10.1016/j.ejmech.2020.112275
Bacillus anthracis	Bacillus anthracis	IC50	400000.0	nM	10.1128/aac.01029-10
Bacillus anthracis	Bacillus anthracis	IC50	nan	None	10.1128/aac.01029-10
Bacillus subtilis	4'-phosphopantetheinyl transferase ffp	Potency	39810.7	nM	None
Bos taurus	Progesterone receptor	IC50	nan	None	None
Bos taurus	Progesterone receptor	Ki	nan	None	None
Candida albicans	Candida albicans	Inhibition	11.25	%	10.6019/CHEMBL4513141
Cavia porcellus	Leukotriene C4 synthase	IC50	nan	None	None
Cavia porcellus	Leukotriene C4 synthase	Ki	nan	None	None
Cavia porcellus	Serotonin 4 (5-HT4) receptor	IC50	nan	None	None
Cavia porcellus	Serotonin 4 (5-HT4) receptor	Ki	nan	None	None
Chikungunya virus	Chikungunya virus	Activity	47.0	U/ml	10.1016/j.bmc.2017.06.049
Chlorocebus sabaeus	Vero	IC50	67500.0	nM	10.1021/np900047p
Chlorocebus sabaeus	Vero	IC50	67600.0	nM	10.1016/j.ejmech.2012.05.032
Chlorocebus sabaeus	Vero	IC50	67600.0	nM	10.1016/j.ejmech.2017.09.004
Chlorocebus sabaeus	Vero	IC50	117000.0	nM	10.1016/j.ejmech.2017.09.004
Chlorocebus sabaeus	Vero	IC50	118600.0	nM	10.1021/np900047p
Chlorocebus sabaeus	Vero	Ratio IC50	48.3	None	10.1016/j.ejmech.2012.05.032
Cricetulus griseus	CHO	ED50	50.0	uM	10.1021/ml300227d
Cricetulus griseus	CHO	Log CR	-0.3	None	10.1021/jm00169a014
Cricetulus griseus	CHO	Potency	7079.5	nM	None
Cricetulus griseus	CHO	Potency	7943.3	nM	None
Cryptococcus neoformans	Cryptococcus neoformans	Inhibition	-0.87	%	10.6019/CHEMBL4513141
Eimeria tenella	Eimeria tenella	MEC	20.0	mg l-1	10.1021/jm00343a007
Enterococcus faecalis	Enterococcus faecalis	Activity	128.0	ug ml-1	10.1128/aac.00678-07
Escherichia coli	Escherichia coli	Activity	128.0	ug ml-1	10.1128/aac.00678-07
Escherichia coli	Escherichia coli	Inhibition	6.85	%	10.6019/CHEMBL4513141
Escherichia coli K-12	Beta-lactamase AmpC	Potency	35481.3	nM	None
Giardia intestinalis	Putative fructose-1,6-bisphosphate aldolase	Potency	5610.1	nM	None
Giardia intestinalis	Putative fructose-1,6-bisphosphate aldolase	Potency	7943.3	nM	None
Giardia intestinalis	Putative fructose-1,6-bisphosphate aldolase	Potency	39810.7	nM	None
Helicobacter pylori	Helicobacter pylori	Activity	nan	None	10.1021/acs.jmedchem.0c02184
Homo sapiens	15-hydroxyprostaglandin dehydrogenase [NAD+]	Potency	28183.8	nM	None
Homo sapiens	786-0	GI50	2027.68	nM	None
Homo sapiens	A498	GI50	58748.94	nM	None
Homo sapiens	A549	GI50	30130.06	nM	None
Homo sapiens	A549	IC50	47000.0	nM	10.1016/j.ejmech.2012.05.032
Homo sapiens	A549	IC50	47000.0	nM	10.1016/j.ejmech.2017.09.004
Homo sapiens	A549	IC50	47000.0	nM	10.1021/np900047p
Homo sapiens	A549	IC50	49300.0	nM	10.1021/np900047p
Homo sapiens	A549	IC50	49400.0	nM	10.1016/j.ejmech.2017.09.004
Homo sapiens	Acetylcholinesterase	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Acetylcholinesterase	IC50	nan	None	None
Homo sapiens	Acetylcholinesterase	Ki	nan	None	None
Homo sapiens	ACHN	GI50	6266.14	nM	None
Homo sapiens	Adenosine A1 receptor	IC50	nan	None	None
Homo sapiens	Adenosine A1 receptor	Ki	nan	None	None
Homo sapiens	Adenosine A2a receptor	IC50	nan	None	None
Homo sapiens	Adenosine A2a receptor	Ki	nan	None	None
Homo sapiens	Adenosine A3 receptor	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Adenosine A3 receptor	IC50	nan	None	None
Homo sapiens	Adenosine A3 receptor	Ki	nan	None	None
Homo sapiens	Aldehyde dehydrogenase 1A1	Potency	7943.3	nM	None
Homo sapiens	Alpha-1a adrenergic receptor	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Alpha-1d adrenergic receptor	IC50	nan	None	None
Homo sapiens	Alpha-1d adrenergic receptor	Ki	nan	None	None
Homo sapiens	Alpha-2a adrenergic receptor	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Alpha-2a adrenergic receptor	IC50	nan	None	None
Homo sapiens	Alpha-2a adrenergic receptor	Ki	nan	None	None
Homo sapiens	Alpha-2b adrenergic receptor	IC50	nan	None	None
Homo sapiens	Alpha-2b adrenergic receptor	Ki	nan	None	None
Homo sapiens	Alpha-2c adrenergic receptor	IC50	nan	None	None
Homo sapiens	Alpha-2c adrenergic receptor	Ki	nan	None	None
Homo sapiens	Androgen Receptor	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Angiotensin II type 2 (AT-2) receptor	IC50	nan	None	None
Homo sapiens	Angiotensin II type 2 (AT-2) receptor	Ki	nan	None	None
Homo sapiens	Ataxin-2	Potency	3548.1	nM	None
Homo sapiens	Beta-1 adrenergic receptor	IC50	nan	None	None
Homo sapiens	Beta-1 adrenergic receptor	Ki	nan	None	None
Homo sapiens	Beta-2 adrenergic receptor	IC50	nan	None	None
Homo sapiens	Beta-2 adrenergic receptor	Ki	nan	None	None
Homo sapiens	Beta-3 adrenergic receptor	IC50	nan	None	None
Homo sapiens	Beta-3 adrenergic receptor	Ki	nan	None	None
Homo sapiens	Bile salt export pump	AC50	300000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Bile salt export pump	IC50	133000.0	nM	10.1093/toxsci/kft176
Homo sapiens	BJ	EC50	4326.0	nM	None
Homo sapiens	BJ	EC50	133300.0	nM	None
Homo sapiens	BJ	EC50	150000.0	nM	None
Homo sapiens	Bradykinin B2 receptor	IC50	nan	None	None
Homo sapiens	Bradykinin B2 receptor	Ki	nan	None	None
Homo sapiens	Bromodomain adjacent to zinc finger domain protein 2B	Potency	50118.7	nM	None
Homo sapiens	BT-549	GI50	100230.52	nM	None
Homo sapiens	CAKI-1	GI50	3213.66	nM	None
Homo sapiens	Calcitonin receptor	IC50	nan	None	None
Homo sapiens	Calcitonin receptor	Ki	nan	None	None
Homo sapiens	Canalicular multispecific organic anion transporter 1	IC50	nan	None	10.1093/toxsci/kft176
Homo sapiens	Canalicular multispecific organic anion transporter 2	IC50	nan	None	10.1093/toxsci/kft176
Homo sapiens	Cannabinoid CB1 receptor	IC50	nan	None	None
Homo sapiens	Cannabinoid CB1 receptor	Ki	nan	None	None
Homo sapiens	Carbonic anhydrase II	IC50	nan	None	None
Homo sapiens	Carbonic anhydrase II	Ki	nan	None	None
Homo sapiens	Caspase-1	IC50	nan	None	None
Homo sapiens	Caspase-1	Ki	nan	None	None
Homo sapiens	Cathepsin G	IC50	nan	None	None
Homo sapiens	Cathepsin G	Ki	nan	None	None
Homo sapiens	C-C chemokine receptor type 2	IC50	nan	None	None
Homo sapiens	C-C chemokine receptor type 2	Ki	nan	None	None
Homo sapiens	C-C chemokine receptor type 4	IC50	nan	None	None
Homo sapiens	C-C chemokine receptor type 4	Ki	nan	None	None
Homo sapiens	C-C chemokine receptor type 5	IC50	nan	None	None
Homo sapiens	C-C chemokine receptor type 5	Ki	nan	None	None
Homo sapiens	CCRF-CEM	CC50	1000.0	nM	10.1016/j.ejmech.2011.06.018
Homo sapiens	CCRF-CEM	GI50	1264.74	nM	None
Homo sapiens	CCRF-CEM	IC50	1000.0	nM	10.1016/j.ejmech.2006.11.013
Homo sapiens	CCRF-SB	CC50	1100.0	nM	10.1016/j.ejmech.2011.06.018
Homo sapiens	CCRF-SB	IC50	1000.0	nM	10.1016/j.ejmech.2006.11.013
Homo sapiens	Cellular tumor antigen p53	Potency	7943.3	nM	None
Homo sapiens	Cellular tumor antigen p53	Potency	10000.0	nM	None
Homo sapiens	Cholecystokinin A receptor	IC50	nan	None	None
Homo sapiens	Cholecystokinin A receptor	Ki	nan	None	None
Homo sapiens	COLO 205	GI50	4943.11	nM	None
Homo sapiens	Cyclooxygenase-1	AC50	14623.1	nM	10.1038/s41467-023-40064-9
Homo sapiens	Cyclooxygenase-1	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Cyclooxygenase-1	IC50	16242.0	nM	None
Homo sapiens	Cyclooxygenase-1	Ki	nan	None	None
Homo sapiens	Cyclooxygenase-2	IC50	nan	None	None
Homo sapiens	Cyclooxygenase-2	Ki	nan	None	None
Homo sapiens	Cysteinyl leukotriene receptor 1	IC50	nan	None	None
Homo sapiens	Cysteinyl leukotriene receptor 1	Ki	nan	None	None
Homo sapiens	Cytochrome P450 1A2	IC50	nan	None	None
Homo sapiens	Cytochrome P450 1A2	Inhibition	nan	%	10.1021/tx300075j
Homo sapiens	Cytochrome P450 1A2	Ki	nan	None	None
Homo sapiens	Cytochrome P450 2A6	IC50	nan	None	None
Homo sapiens	Cytochrome P450 2A6	Ki	nan	None	None
Homo sapiens	Cytochrome P450 2C19	IC50	nan	None	None
Homo sapiens	Cytochrome P450 2C19	Inhibition	nan	%	10.1021/tx300075j
Homo sapiens	Cytochrome P450 2C19	Ki	nan	None	None
Homo sapiens	Cytochrome P450 2C9	IC50	nan	None	None
Homo sapiens	Cytochrome P450 2C9	Inhibition	nan	%	10.1021/tx300075j
Homo sapiens	Cytochrome P450 2C9	Ki	nan	None	None
Homo sapiens	Cytochrome P450 2D6	FC	1.0	None	10.1016/j.bmcl.2016.06.088
Homo sapiens	Cytochrome P450 2D6	IC50	nan	None	None
Homo sapiens	Cytochrome P450 2D6	Inhibition	nan	%	10.1021/tx300075j
Homo sapiens	Cytochrome P450 2D6	Ki	nan	None	None
Homo sapiens	Cytochrome P450 2E1	IC50	nan	None	None
Homo sapiens	Cytochrome P450 2E1	Ki	nan	None	None
Homo sapiens	Cytochrome P450 3A4	FC	1.0	None	10.1016/j.bmcl.2016.06.088
Homo sapiens	Cytochrome P450 3A4	IC50	nan	None	None
Homo sapiens	Cytochrome P450 3A4	Inhibition	nan	%	10.1021/tx300075j
Homo sapiens	Cytochrome P450 3A4	Ki	nan	None	None
Homo sapiens	DAN-G	IC50	4060.0	nM	10.1124/dmd.110.033613
Homo sapiens	Daudi	Activity	nan	None	10.1016/j.ejmech.2008.03.027
Homo sapiens	Daudi	IC50	200000.0	nM	10.1016/j.ejmech.2008.03.027
Homo sapiens	Delta opioid receptor	IC50	nan	None	None
Homo sapiens	Delta opioid receptor	Ki	nan	None	None
Homo sapiens	DLD-1	GI50	2079.7	nM	None
Homo sapiens	DMS-114	GI50	1674.94	nM	None
Homo sapiens	DMS-273	GI50	425.6	nM	None
Homo sapiens	Dopamine D1 receptor	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Dopamine D1 receptor	IC50	nan	None	None
Homo sapiens	Dopamine D1 receptor	Ki	nan	None	None
Homo sapiens	Dopamine D2 receptor	IC50	nan	None	None
Homo sapiens	Dopamine D2 receptor	Ki	nan	None	None
Homo sapiens	Dopamine D3 receptor	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Dopamine D3 receptor	IC50	nan	None	None
Homo sapiens	Dopamine D3 receptor	Ki	nan	None	None
Homo sapiens	Dopamine D4 receptor	IC50	nan	None	None
Homo sapiens	Dopamine D4 receptor	Ki	nan	None	None
Homo sapiens	Dopamine transporter	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Dopamine transporter	IC50	nan	None	None
Homo sapiens	Dopamine transporter	Ki	nan	None	None
Homo sapiens	DU-145	CC50	2000.0	nM	10.1016/j.ejmech.2011.06.018
Homo sapiens	DU-145	GI50	2506.11	nM	None
Homo sapiens	DU-145	IC50	2000.0	nM	10.1016/j.ejmech.2006.11.013
Homo sapiens	EKVX	GI50	263026.8	nM	None
Homo sapiens	Endothelin receptor ET-A	IC50	nan	None	None
Homo sapiens	Endothelin receptor ET-A	Ki	nan	None	None
Homo sapiens	Epidermal growth factor receptor erbB1	IC50	nan	None	None
Homo sapiens	Epidermal growth factor receptor erbB1	Ki	nan	None	None
Homo sapiens	Estrogen receptor alpha	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Estrogen receptor alpha	IC50	nan	None	None
Homo sapiens	Estrogen receptor alpha	Ki	nan	None	None
Homo sapiens	Estrogen receptor beta	IC50	nan	None	None
Homo sapiens	Estrogen receptor beta	Ki	nan	None	None
Homo sapiens	Gamma-aminobutyric acid receptor subunit alpha-1/alpha-2/beta-2/gamma-2	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Glucocorticoid receptor	IC50	nan	None	None
Homo sapiens	Glucocorticoid receptor	Ki	nan	None	None
Homo sapiens	HCC 2998	GI50	3507.52	nM	None
Homo sapiens	HCT-116	GI50	2365.92	nM	None
Homo sapiens	HCT-15	GI50	4570.88	nM	None
Homo sapiens	HEK293	IC50	0.00071	ug.mL-1	10.1021/np800610p
Homo sapiens	HEK293	IC50	7.0	nM	10.1021/np050493r
Homo sapiens	HEK293	IC50	7.0	nM	10.1021/np060257w
Homo sapiens	HEK293	IC50	7.0	nM	10.1021/np8000464
Homo sapiens	HEK293	IC50	7.0	nM	10.1021/np990231n
Homo sapiens	HeLa	Activity	75.0	%	10.1016/j.ejmech.2008.03.027
Homo sapiens	HeLa	Activity	nan	None	10.1016/j.ejmech.2008.03.027
Homo sapiens	HeLa	ED50	0.1	ug ml-1	10.1021/jm00191a007
Homo sapiens	HeLa	ED50	0.1	ug ml-1	10.1021/jm00193a011
Homo sapiens	HeLa	ED50	0.1	ug ml-1	10.1021/jm00204a014
Homo sapiens	HeLa	IC50	2900.0	nM	10.1016/j.ejmech.2012.05.032
Homo sapiens	HeLa	IC50	2900.0	nM	10.1016/j.ejmech.2017.09.004
Homo sapiens	HeLa	IC50	2900.0	nM	10.1021/np900047p
Homo sapiens	HeLa	IC50	4100.0	nM	10.1016/j.ejmech.2017.09.004
Homo sapiens	HeLa	IC50	4100.0	nM	10.1021/np900047p
Homo sapiens	HeLa	IC50	200000.0	nM	10.1016/j.ejmech.2008.03.027
Homo sapiens	Hemoglobin beta chain	Potency	3162.3	nM	None
Homo sapiens	Hemoglobin beta chain	Potency	6309.6	nM	None
Homo sapiens	HEp-2	IC50	317800.0	nM	10.1021/np900047p
Homo sapiens	HEp-2	IC50	431000.0	nM	10.1021/np900047p
Homo sapiens	HepG2	CC50	8000.0	nM	10.1016/j.ejmech.2011.06.018
Homo sapiens	HepG2	IC50	8000.0	nM	10.1016/j.ejmech.2006.11.013
Homo sapiens	HepG2	Potency	3162.3	nM	None
Homo sapiens	HERG	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	HERG	IC50	nan	None	None
Homo sapiens	HERG	Ki	nan	None	None
Homo sapiens	Histamine H1 receptor	IC50	nan	None	None
Homo sapiens	Histamine H1 receptor	Ki	nan	None	None
Homo sapiens	Histamine H2 receptor	IC50	nan	None	None
Homo sapiens	Histamine H2 receptor	Ki	nan	None	None
Homo sapiens	Histamine H3 receptor	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Histone acetyltransferase GCN5	Potency	39810.7	nM	None
Homo sapiens	Histone deacetylase 6	Inhibition	-30.05	%	10.6019/CHEMBL4808148
Homo sapiens	Histone deacetylase 6	Inhibition	0.77	%	10.6019/CHEMBL4808148
Homo sapiens	Histone-lysine N-methyltransferase, H3 lysine-9 specific 3	Potency	7079.5	nM	None
Homo sapiens	HL-60	GI50	2437.81	nM	None
Homo sapiens	HMG-CoA reductase	IC50	nan	None	None
Homo sapiens	HMG-CoA reductase	Ki	nan	None	None
Homo sapiens	Homo sapiens	Activity	2.0	%	10.1136/gut.39.1.63
Homo sapiens	Homo sapiens	CL	15.0	mL.min-1.kg-1	10.1021/jm900403j
Homo sapiens	Homo sapiens	CL_renal	0.68	mL.min-1.kg-1	10.1021/jm900403j
Homo sapiens	Homo sapiens	Cmax	131.42	nM	None
Homo sapiens	Homo sapiens	DILI_Concern	nan	None	10.1016/j.drudis.2016.02.015
Homo sapiens	Homo sapiens	DILI_severity_class	8.0	None	10.1016/j.drudis.2016.02.015
Homo sapiens	Homo sapiens	F	60.0	%	None
Homo sapiens	Homo sapiens	Tmax	1.0	hr	None
Homo sapiens	HOP-18	GI50	191866.87	nM	None
Homo sapiens	HOP-62	GI50	1749.85	nM	None
Homo sapiens	HOP-92	GI50	2944.42	nM	None
Homo sapiens	Hs-578T	GI50	14157.94	nM	None
Homo sapiens	HT-29	Activity	nan	None	10.1016/j.ejmech.2008.03.027
Homo sapiens	HT-29	GI50	4017.91	nM	None
Homo sapiens	HT-29	IC50	0.87	ug.mL-1	10.1021/np50112a002
Homo sapiens	HT-29	IC50	200000.0	nM	10.1016/j.ejmech.2008.03.027
Homo sapiens	Hypoxanthine-guanine phosphoribosyltransferase	Km	1150.0	nM	10.1021/jm061012j
Homo sapiens	Hypoxanthine-guanine phosphoribosyltransferase	Km	3000.0	nM	10.1021/jm061012j
Homo sapiens	IGR-1	IC50	1.1	ug.mL-1	10.1021/np960657r
Homo sapiens	IGR-1	IC50	12.3	ug.mL-1	10.1021/np960657r
Homo sapiens	IGR-1	IC50	51.7	ug.mL-1	10.1021/np960657r
Homo sapiens	IGROV-1	GI50	9484.18	nM	None
Homo sapiens	Indoleamine 2,3-dioxygenase	IC50	nan	None	10.1016/j.ejmech.2014.06.078
Homo sapiens	Indoleamine 2,3-dioxygenase	Inhibition	0.5	%	10.1016/j.ejmech.2014.06.078
Homo sapiens	Interleukin-8 receptor A	IC50	nan	None	None
Homo sapiens	Interleukin-8 receptor A	Ki	nan	None	None
Homo sapiens	Interleukin-8 receptor B	IC50	nan	None	None
Homo sapiens	Interleukin-8 receptor B	Ki	nan	None	None
Homo sapiens	Isocitrate dehydrogenase [NADP] cytoplasmic	Potency	2592.9	nM	None
Homo sapiens	Jurkat	IC50	200000.0	nM	10.1016/j.ejmech.2008.03.027
Homo sapiens	K562	GI50	350.75	nM	None
Homo sapiens	K562	IC50	0.4	ug.mL-1	10.1016/s0960-894x(01)00803-4
Homo sapiens	K562	IC50	0.6	ug.mL-1	10.1016/s0960-894x(03)00011-8
Homo sapiens	K562	IC50	8.5	ug.mL-1	10.1016/s0960-894x(01)00803-4
Homo sapiens	K562	IC50	10.0	ug.mL-1	10.1016/s0960-894x(03)00011-8
Homo sapiens	K562	Inhibition	80.0	%	10.1016/s0960-894x(03)00011-8
Homo sapiens	Kappa opioid receptor	IC50	nan	None	None
Homo sapiens	Kappa opioid receptor	Ki	nan	None	None
Homo sapiens	KB	ED50	0.1	ug ml-1	10.1021/jm00204a014
Homo sapiens	KB	ED50	0.54	ug ml-1	10.1021/np50100a013
Homo sapiens	KB	IC50	0.55	ug.mL-1	10.1021/np50112a002
Homo sapiens	KM12	GI50	7568.33	nM	None
Homo sapiens	KM-20L2	GI50	1923.09	nM	None
Homo sapiens	Leukocyte common antigen	IC50	nan	None	None
Homo sapiens	Leukocyte common antigen	Ki	nan	None	None
Homo sapiens	Leukocyte elastase	IC50	nan	None	None
Homo sapiens	Leukocyte elastase	Ki	nan	None	None
Homo sapiens	Liver microsomes	Activity	nan	None	10.1021/tx300075j
Homo sapiens	Liver microsomes	Stability	nan	%	10.1021/tx300075j
Homo sapiens	LOX IMVI	GI50	382.82	nM	None
Homo sapiens	LXFL 529	GI50	653130.55	nM	None
Homo sapiens	Lysine-specific demethylase 4A	Potency	6309.6	nM	None
Homo sapiens	Lysine-specific demethylase 4D-like	Potency	19952.6	nM	None
Homo sapiens	M14	GI50	674.53	nM	None
Homo sapiens	M19-MEL	GI50	69023.98	nM	None
Homo sapiens	Malme-3M	GI50	3664.38	nM	None
Homo sapiens	MAP kinase ERK1	IC50	nan	None	None
Homo sapiens	MAP kinase ERK1	Ki	nan	None	None
Homo sapiens	MAP kinase ERK2	IC50	nan	None	None
Homo sapiens	MAP kinase ERK2	Ki	nan	None	None
Homo sapiens	MAP kinase p38 alpha	IC50	nan	None	None
Homo sapiens	MAP kinase p38 alpha	Ki	nan	None	None
Homo sapiens	Matrix metalloproteinase-1	IC50	nan	None	None
Homo sapiens	Matrix metalloproteinase-1	Ki	nan	None	None
Homo sapiens	Matrix metalloproteinase 9	IC50	nan	None	None
Homo sapiens	Matrix metalloproteinase 9	Ki	nan	None	None
Homo sapiens	MCF7	CC50	3200.0	nM	10.1016/j.ejmech.2011.06.018
Homo sapiens	MCF7	GI50	1644.37	nM	None
Homo sapiens	MCF7	IC50	1400.0	nM	10.1016/j.ejmech.2012.05.032
Homo sapiens	MCF7	IC50	1400.0	nM	10.1016/j.ejmech.2017.09.004
Homo sapiens	MCF7	IC50	1400.0	nM	10.1021/np900047p
Homo sapiens	MCF7	IC50	2790.0	nM	10.1021/ml300227d
Homo sapiens	MCF7	IC50	3000.0	nM	10.1016/j.ejmech.2006.11.013
Homo sapiens	MCF7	IC50	5800.0	nM	10.1016/j.ejmech.2017.09.004
Homo sapiens	MCF7	IC50	5800.0	nM	10.1021/np900047p
Homo sapiens	MDA-MB-231	GI50	24434.31	nM	None
Homo sapiens	MDA-MB-435	GI50	1435.49	nM	None
Homo sapiens	MDA-N	GI50	1782.38	nM	None
Homo sapiens	Melanocortin receptor 3	IC50	nan	None	None
Homo sapiens	Melanocortin receptor 3	Ki	nan	None	None
Homo sapiens	Melanocortin receptor 4	IC50	nan	None	None
Homo sapiens	Melanocortin receptor 4	Ki	nan	None	None
Homo sapiens	Melanocortin receptor 5	IC50	nan	None	None
Homo sapiens	Melanocortin receptor 5	Ki	nan	None	None
Homo sapiens	MOLT-4	GI50	1614.36	nM	None
Homo sapiens	MOLT-4	IC50	50500.0	nM	10.1016/j.ejmech.2008.03.027
Homo sapiens	Monoamine oxidase A	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Monoamine oxidase A	IC50	nan	None	None
Homo sapiens	Monoamine oxidase A	Ki	nan	None	None
Homo sapiens	MT4	CC50	100.0	nM	10.1016/j.ejmech.2011.06.018
Homo sapiens	MT4	IC50	100.0	nM	10.1016/j.ejmech.2006.11.013
Homo sapiens	Multidrug resistance-associated protein 4	Activity	nan	None	10.1074/jbc.m104833200
Homo sapiens	Multidrug resistance-associated protein 4	IC50	nan	None	10.1093/toxsci/kft176
Homo sapiens	Multidrug resistance-associated protein 5	Activity	nan	None	10.1073/pnas.120159197
Homo sapiens	Mu opioid receptor	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Mu opioid receptor	IC50	nan	None	None
Homo sapiens	Mu opioid receptor	Ki	nan	None	None
Homo sapiens	Muscarinic acetylcholine receptor M1	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Muscarinic acetylcholine receptor M1	IC50	nan	None	None
Homo sapiens	Muscarinic acetylcholine receptor M1	Ki	nan	None	None
Homo sapiens	Muscarinic acetylcholine receptor M2	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Muscarinic acetylcholine receptor M2	IC50	nan	None	None
Homo sapiens	Muscarinic acetylcholine receptor M2	Ki	nan	None	None
Homo sapiens	Muscarinic acetylcholine receptor M3	IC50	nan	None	None
Homo sapiens	Muscarinic acetylcholine receptor M3	Ki	nan	None	None
Homo sapiens	Muscarinic acetylcholine receptor M4	IC50	nan	None	None
Homo sapiens	Muscarinic acetylcholine receptor M4	Ki	nan	None	None
Homo sapiens	Muscarinic acetylcholine receptor M5	IC50	nan	None	None
Homo sapiens	Muscarinic acetylcholine receptor M5	Ki	nan	None	None
Homo sapiens	NCI/ADR-RES	GI50	3556.31	nM	None
Homo sapiens	NCI-H226	GI50	58479.01	nM	None
Homo sapiens	NCI-H23	GI50	3890.45	nM	None
Homo sapiens	NCI-H322M	GI50	9462.37	nM	None
Homo sapiens	NCI-H460	GI50	5533.5	nM	None
Homo sapiens	NCI-H522	GI50	1618.08	nM	None
Homo sapiens	NCI-N87	Activity	80.0	%	10.1016/j.ejmech.2008.03.027
Homo sapiens	NCI-N87	Activity	nan	None	10.1016/j.ejmech.2008.03.027
Homo sapiens	Neurokinin 1 receptor	IC50	nan	None	None
Homo sapiens	Neurokinin 1 receptor	Ki	nan	None	None
Homo sapiens	Neurokinin 2 receptor	IC50	nan	None	None
Homo sapiens	Neurokinin 2 receptor	Ki	nan	None	None
Homo sapiens	Neuropeptide Y receptor type 1	IC50	nan	None	None
Homo sapiens	Neuropeptide Y receptor type 1	Ki	nan	None	None
Homo sapiens	Neuropeptide Y receptor type 2	IC50	nan	None	None
Homo sapiens	Neuropeptide Y receptor type 2	Ki	nan	None	None
Homo sapiens	Norepinephrine transporter	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Norepinephrine transporter	IC50	nan	None	None
Homo sapiens	Norepinephrine transporter	Ki	nan	None	None
Homo sapiens	OVCAR-3	GI50	857.04	nM	None
Homo sapiens	OVCAR-4	GI50	8053.78	nM	None
Homo sapiens	OVCAR-5	GI50	8629.79	nM	None
Homo sapiens	OVCAR-8	GI50	2540.97	nM	None
Homo sapiens	PBMC	IC50	149.5	nM	10.1016/j.ejmech.2008.03.027
Homo sapiens	PC-3	GI50	4385.31	nM	None
Homo sapiens	Phosphodiesterase 3A	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Phosphodiesterase 4A	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Phosphodiesterase 5A	IC50	nan	None	None
Homo sapiens	Phosphodiesterase 5A	Ki	nan	None	None
Homo sapiens	Platelet activating factor receptor	IC50	nan	None	None
Homo sapiens	Platelet activating factor receptor	Ki	nan	None	None
Homo sapiens	Progesterone receptor	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Protein kinase C alpha	IC50	nan	None	None
Homo sapiens	Protein kinase C alpha	Ki	nan	None	None
Homo sapiens	Receptor protein-tyrosine kinase erbB-2	IC50	nan	None	None
Homo sapiens	Receptor protein-tyrosine kinase erbB-2	Ki	nan	None	None
Homo sapiens	REH	IC50	2940.0	nM	10.1039/C8MD00463C
Homo sapiens	RPMI-8226	GI50	1757.92	nM	None
Homo sapiens	RXF 393	GI50	29512.09	nM	None
Homo sapiens	RXF 631	GI50	10423.17	nM	None
Homo sapiens	Serine/threonine protein phosphatase 2B catalytic subunit, alpha isoform	IC50	nan	None	None
Homo sapiens	Serine/threonine protein phosphatase 2B catalytic subunit, alpha isoform	Ki	nan	None	None
Homo sapiens	Serotonin 1a (5-HT1a) receptor	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Serotonin 2a (5-HT2a) receptor	IC50	nan	None	None
Homo sapiens	Serotonin 2a (5-HT2a) receptor	Ki	nan	None	None
Homo sapiens	Serotonin 2b (5-HT2b) receptor	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Serotonin 2b (5-HT2b) receptor	IC50	nan	None	None
Homo sapiens	Serotonin 2b (5-HT2b) receptor	Ki	nan	None	None
Homo sapiens	Serotonin 2c (5-HT2c) receptor	IC50	nan	None	None
Homo sapiens	Serotonin 2c (5-HT2c) receptor	Ki	nan	None	None
Homo sapiens	Serotonin 6 (5-HT6) receptor	IC50	nan	None	None
Homo sapiens	Serotonin 6 (5-HT6) receptor	Ki	nan	None	None
Homo sapiens	Serotonin transporter	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Serotonin transporter	IC50	nan	None	None
Homo sapiens	Serotonin transporter	Ki	nan	None	None
Homo sapiens	SF-268	GI50	4111.5	nM	None
Homo sapiens	SF-295	GI50	5807.64	nM	None
Homo sapiens	SF-539	GI50	2488.86	nM	None
Homo sapiens	Sigma opioid receptor	IC50	nan	None	None
Homo sapiens	Sigma opioid receptor	Ki	nan	None	None
Homo sapiens	SK-MEL-2	GI50	5970.35	nM	None
Homo sapiens	SK-MEL-28	CC50	15000.0	nM	10.1016/j.ejmech.2011.06.018
Homo sapiens	SK-MEL-28	GI50	372391.71	nM	None
Homo sapiens	SK-MEL-28	IC50	15000.0	nM	10.1016/j.ejmech.2006.11.013
Homo sapiens	SK-MEL-5	GI50	8356.03	nM	None
Homo sapiens	SK-MES-1	CC50	58000.0	nM	10.1016/j.ejmech.2011.06.018
Homo sapiens	SK-MES-1	IC50	58000.0	nM	10.1016/j.ejmech.2006.11.013
Homo sapiens	SK-OV-3	GI50	1030.39	nM	None
Homo sapiens	SN12C	GI50	23823.19	nM	None
Homo sapiens	SN12K1	GI50	1294.2	nM	None
Homo sapiens	SNB-19	GI50	127643.88	nM	None
Homo sapiens	SNB-75	GI50	8749.84	nM	None
Homo sapiens	SNB-78	GI50	90364.95	nM	None
Homo sapiens	Solute carrier organic anion transporter family member 1B1	Inhibition	107.78	%	10.1124/mol.112.084152
Homo sapiens	Solute carrier organic anion transporter family member 1B3	Inhibition	105.34	%	10.1124/mol.112.084152
Homo sapiens	SR	GI50	1241.65	nM	None
Homo sapiens	Survival motor neuron protein	Potency	4466.8	nM	None
Homo sapiens	SW-620	GI50	6382.63	nM	None
Homo sapiens	T47D	GI50	3548.13	nM	None
Homo sapiens	Thrombin	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Thromboxane A2 receptor	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Thromboxane-A synthase	IC50	nan	None	None
Homo sapiens	Thromboxane-A synthase	Ki	nan	None	None
Homo sapiens	TK-10	GI50	1940.89	nM	None
Homo sapiens	Transcriptional regulator ERG	Potency	11220.2	nM	None
Homo sapiens	Tyrosine-protein kinase FYN	IC50	nan	None	None
Homo sapiens	Tyrosine-protein kinase FYN	Ki	nan	None	None
Homo sapiens	Tyrosine-protein kinase LCK	IC50	nan	None	None
Homo sapiens	Tyrosine-protein kinase LCK	Ki	nan	None	None
Homo sapiens	Tyrosyl-DNA phosphodiesterase 1	Potency	6513.1	nM	None
Homo sapiens	Tyrosyl-DNA phosphodiesterase 1	Potency	12995.3	nM	None
Homo sapiens	Tyrosyl-DNA phosphodiesterase 1	Potency	18837.5	nM	None
Homo sapiens	Tyrosyl-DNA phosphodiesterase 1	Potency	29855.4	nM	None
Homo sapiens	Tyrosyl-DNA phosphodiesterase 1	Potency	31622.8	nM	None
Homo sapiens	Tyrosyl-DNA phosphodiesterase 1	Potency	39810.7	nM	None
Homo sapiens	U-251	GI50	13740.42	nM	None
Homo sapiens	U-937	IC50	200000.0	nM	10.1016/j.ejmech.2008.03.027
Homo sapiens	UACC-257	GI50	14354.89	nM	None
Homo sapiens	UACC-62	GI50	1757.92	nM	None
Homo sapiens	Ubiquitin carboxyl-terminal hydrolase 2	IC50	100000.0	nM	10.1016/j.ejmech.2020.112107
Homo sapiens	Ubiquitin carboxyl-terminal hydrolase 2	Kis	349.0	uM	10.1016/j.ejmech.2020.112107
Homo sapiens	UO-31	GI50	6854.88	nM	None
Homo sapiens	Vascular endothelial growth factor receptor 1	IC50	nan	None	None
Homo sapiens	Vascular endothelial growth factor receptor 1	Ki	nan	None	None
Homo sapiens	Vascular endothelial growth factor receptor 2	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Vasoactive intestinal polypeptide receptor 1	IC50	nan	None	None
Homo sapiens	Vasoactive intestinal polypeptide receptor 1	Ki	nan	None	None
Homo sapiens	Vasopressin V1a receptor	IC50	nan	None	None
Homo sapiens	Vasopressin V1a receptor	Ki	nan	None	None
Homo sapiens	WIL2-NS	CC50	3000.0	nM	10.1016/j.ejmech.2011.06.018
Homo sapiens	WIL2-NS	IC50	3000.0	nM	10.1016/j.ejmech.2006.11.013
Homo sapiens	XF498	GI50	5035.01	nM	None
Klebsiella pneumoniae	Klebsiella pneumoniae	Inhibition	7.84	%	10.6019/CHEMBL4513141
Leishmania amazonensis	Leishmania amazonensis	IC50	227000.0	nM	10.1016/j.ejmech.2006.10.014
Leishmania chagasi	Leishmania chagasi	IC50	227000.0	nM	10.1016/j.ejmech.2006.10.014
Mus musculus	B16	IC50	0.8	ug.mL-1	10.1021/np50112a002
Mus musculus	Ehrlich	Activity	0.3	%	10.1021/jm00222a009
Mus musculus	Ehrlich	Activity	0.7	ml	10.1021/jm00222a008
Mus musculus	Ehrlich	Activity	0.7	ml	10.1021/jm00222a009
Mus musculus	Ehrlich	Activity	nan	None	10.1021/jm00222a009
Mus musculus	Ehrlich	Inhibition	99.6	%	10.1021/jm00222a008
Mus musculus	Ehrlich	Inhibition	99.9	%	10.1021/np50077a010
Mus musculus	Ehrlich	Survival	nan	None	10.1021/jm00213a003
Mus musculus	Ehrlich	Survival	nan	None	10.1021/jm00222a008
Mus musculus	Ehrlich	TGI	99.4	%	10.1021/jm00213a003
Mus musculus	Ehrlich	TGI	99.6	%	10.1021/jm00222a009
Mus musculus	J774	IC50	0.5	ug.mL-1	10.1021/np960657r
Mus musculus	J774	IC50	3.0	nM	10.1021/np990231n
Mus musculus	J774	IC50	3.6	ug.mL-1	10.1021/np960657r
Mus musculus	J774	IC50	61.0	ug.mL-1	10.1021/np960657r
Mus musculus	J774.A1	Activity	27.86	%	10.1021/acs.jnatprod.0c01256
Mus musculus	J774.A1	Activity	nan	None	10.1128/aac.01029-10
Mus musculus	J774.A1	IC50	0.0051	ug.mL-1	10.1021/np800610p
Mus musculus	J774.A1	IC50	3.0	nM	10.1021/np050493r
Mus musculus	J774.A1	IC50	3.0	nM	10.1021/np060257w
Mus musculus	J774.A1	IC50	3.0	nM	10.1021/np8000464
Mus musculus	J774.A1	Inhibition	31.8	%	10.1021/np9002383
Mus musculus	J774.A1	Inhibition	38.0	%	10.1021/np9002383
Mus musculus	J774.A1	Inhibition	44.1	%	10.1021/np9002383
Mus musculus	L1210	IC50	20.0	nM	10.1021/jm00111a004
Mus musculus	L1210	IC50	24.0	nM	10.1021/jm00111a004
Mus musculus	L1210	Log CR	0.6	None	10.1021/jm00169a014
Mus musculus	Monoamine oxidase A	Activity	nan	None	10.1021/jm800656v
Mus musculus	Monoamine oxidase B	Activity	nan	None	10.1021/jm800656v
Mus musculus	Mus musculus	%	0.3	None	10.1021/jm00139a017
Mus musculus	Mus musculus	Activity	0.7	ml	10.1021/jm00197a027
Mus musculus	Mus musculus	Activity	nan	None	10.1021/jm00197a027
Mus musculus	Mus musculus	ascites volume	0.2	ml mouse-1	10.1021/jm00360a017
Mus musculus	Mus musculus	ascrit	0.7	None	10.1021/jm00177a012
Mus musculus	Mus musculus	Inhibition	96.3	%	10.1021/jm00360a017
Mus musculus	Mus musculus	Inhibition	99.6	%	10.1021/jm00139a017
Mus musculus	Mus musculus	Inhibition	99.6	%	10.1021/jm00197a027
Mus musculus	Mus musculus	Inhibition	99.9	%	10.1021/jm00177a012
Mus musculus	Mus musculus	Mean hemagglutination titers	3.4	None	10.1021/jm00136a008
Mus musculus	Mus musculus	Mean hemagglutination titers	4.1	None	10.1021/jm00136a008
Mus musculus	Mus musculus	Mean hemagglutination titers	7.2	None	10.1021/jm00136a008
Mus musculus	Mus musculus	Mean hemagglutination titers	7.5	None	10.1021/jm00136a008
Mus musculus	Mus musculus	packed cell volume	10.5	%	10.1021/jm00360a017
Mus musculus	Mus musculus	permeability	0.0038	umol cm2/hr	10.1016/j.bmcl.2006.03.061
Mus musculus	Mus musculus	Suppression	52.0	%	10.1021/jm00139a012
Mus musculus	Mus musculus	Suppression	63.0	%	10.1021/jm00139a012
Mus musculus	Mus musculus	Survival after 10 days	6.0	None	10.1021/jm00177a012
Mus musculus	Mus musculus	Survivors	16.0	None	10.1021/jm00360a017
Mus musculus	Mus musculus	Survivors at day 9	6.0	None	10.1021/jm00139a017
Mus musculus	Mus musculus	Volume	0.7	None	10.1021/jm00139a017
Mus musculus	Mus musculus	Volume of ascrit fluid	0.3	None	10.1021/jm00177a012
Mus musculus	Nitric oxide synthase, inducible	IC50	nan	None	None
Mus musculus	Nitric oxide synthase, inducible	Ki	nan	None	None
Mus musculus	P388	ED50	0.25	ug ml-1	10.1021/np50100a013
Mus musculus	P388	ED50	0.7	ug ml-1	10.1021/np50100a013
Mus musculus	P388	GI50	8892.01	nM	None
Mus musculus	P388	IC50	0.26	ug.mL-1	10.1021/np50112a002
Mus musculus	P388	IC50	0.3	ug.mL-1	10.1021/np960657r
Mus musculus	P388	IC50	0.7	ug.mL-1	10.1021/np50112a002
Mus musculus	P388	IC50	2.1	ug.mL-1	10.1021/np960657r
Mus musculus	P388	IC50	37.0	ug.mL-1	10.1021/np960657r
Mus musculus	P388	Survival	12.0	day	10.1021/jm00222a008
Mus musculus	P388	Survival	12.0	day	10.1021/jm00222a009
Mus musculus	P388	T/C	148.0	%	10.1021/jm00222a009
Mus musculus	P388	T/C	148.0	None	10.1021/jm00222a008
Mus musculus	P388/ADR	GI50	19498.45	nM	None
Mus musculus	S49	EC50	8000.0	nM	10.1021/jm00193a012
Mus musculus	S49	EC50	1000000.0	nM	10.1021/jm00193a012
Mus musculus	S49	GI	nan	None	10.1021/jm00193a012
Mus musculus	Solute carrier family 22 member 8	Km	4010.0	nM	10.1124/dmd.32.5.479
Mus musculus	WEHI-164	IC50	0.0025	ug.mL-1	10.1021/np800610p
Mus musculus	WEHI-164	IC50	1.3	ug.mL-1	10.1021/np000281o
Mus musculus	WEHI-164	IC50	1.3	ug.mL-1	10.1021/np000438c
Mus musculus	WEHI-164	IC50	2.7	ug.mL-1	10.1021/np960657r
Mus musculus	WEHI-164	IC50	15.0	nM	10.1021/np050493r
Mus musculus	WEHI-164	IC50	15.0	nM	10.1021/np060257w
Mus musculus	WEHI-164	IC50	15.0	nM	10.1021/np8000464
Mus musculus	WEHI-164	IC50	17.0	nM	10.1021/np990231n
Mus musculus	WEHI-164	IC50	42.0	ug.mL-1	10.1021/np960657r
Mus musculus	WEHI-164	IC50	83.0	ug.mL-1	10.1021/np960657r
Mycobacterium avium	Mycobacterium avium	Activity	8.0	ug ml-1	10.1128/aac.00678-07
Mycobacterium avium	Mycobacterium avium	Activity	16.0	ug ml-1	10.1128/aac.00678-07
Mycobacterium avium	Mycobacterium avium	Activity	32.0	ug ml-1	10.1128/aac.00678-07
Mycobacterium avium	Mycobacterium avium	Activity	64.0	ug ml-1	10.1128/aac.00678-07
Mycobacterium avium subsp. paratuberculosis	Mycobacterium avium subsp. paratuberculosis	Activity	1.0	ug ml-1	10.1128/aac.00678-07
Mycobacterium avium subsp. paratuberculosis	Mycobacterium avium subsp. paratuberculosis	Activity	2.0	ug ml-1	10.1128/aac.00678-07
Mycobacterium avium subsp. paratuberculosis	Mycobacterium avium subsp. paratuberculosis	Activity	4.0	ug ml-1	10.1128/aac.00678-07
Mycobacterium avium subsp. paratuberculosis	Mycobacterium avium subsp. paratuberculosis	Activity	8.0	ug ml-1	10.1128/aac.00678-07
Mycobacterium avium subsp. paratuberculosis	Mycobacterium avium subsp. paratuberculosis	Activity	16.0	ug ml-1	10.1128/aac.00678-07
Mycobacterium avium subsp. paratuberculosis	Mycobacterium avium subsp. paratuberculosis	Activity	32.0	ug ml-1	10.1128/aac.00678-07
Mycobacterium avium subsp. paratuberculosis	Mycobacterium avium subsp. paratuberculosis	Activity	nan	None	10.1128/aac.00678-07
Mycobacterium avium subsp. paratuberculosis	Mycobacterium avium subsp. paratuberculosis	log10CFU/ml	3.19	None	10.1128/aac.00678-07
Mycobacterium avium subsp. paratuberculosis	Mycobacterium avium subsp. paratuberculosis	log10CFU/ml	3.87	None	10.1128/aac.00678-07
Mycobacterium tuberculosis	Purine nucleoside phosphorylase	Kd	79432.82	nM	10.1016/j.bmc.2010.05.009
Mycolicibacterium phlei	Mycolicibacterium phlei	Activity	1.0	ug ml-1	10.1128/aac.00678-07
Mycolicibacterium phlei	Mycolicibacterium phlei	Activity	16.0	ug ml-1	10.1128/aac.00678-07
Mycolicibacterium smegmatis	Mycolicibacterium smegmatis	Activity	128.0	ug ml-1	10.1128/aac.00678-07
Oryctolagus cuniculus	Angiotensin-converting enzyme	IC50	nan	None	None
Oryctolagus cuniculus	Angiotensin-converting enzyme	Ki	nan	None	None
Oryctolagus cuniculus	Arachidonate 15-lipoxygenase	IC50	nan	None	None
Oryctolagus cuniculus	Arachidonate 15-lipoxygenase	Ki	nan	None	None
Plasmodium falciparum	Plasmodium falciparum	IC50	1300.0	nM	10.1021/jm061012j
Plasmodium falciparum	Plasmodium falciparum	IC50	2000.0	nM	10.1021/jm061012j
Plasmodium falciparum	Plasmodium falciparum	Potency	104.2	nM	None
Plasmodium falciparum	Plasmodium falciparum	Potency	4147.5	nM	None
Pseudomonas aeruginosa	Pseudomonas aeruginosa	Inhibition	11.75	%	10.6019/CHEMBL4513141
Rattus norvegicus	Aldose reductase	IC50	nan	None	None
Rattus norvegicus	Aldose reductase	Ki	nan	None	None
Rattus norvegicus	Alpha-1a adrenergic receptor	IC50	nan	None	None
Rattus norvegicus	Alpha-1a adrenergic receptor	Ki	nan	None	None
Rattus norvegicus	Alpha-1b adrenergic receptor	IC50	nan	None	None
Rattus norvegicus	Alpha-1b adrenergic receptor	Ki	nan	None	None
Rattus norvegicus	Androgen Receptor	IC50	nan	None	None
Rattus norvegicus	Androgen Receptor	Ki	nan	None	None
Rattus norvegicus	C6	IC50	30.2	ug.mL-1	10.1021/np000281o
Rattus norvegicus	Glycine receptor	IC50	nan	None	None
Rattus norvegicus	Glycine receptor	Ki	nan	None	None
Rattus norvegicus	Insulin receptor	IC50	nan	None	None
Rattus norvegicus	Insulin receptor	Ki	nan	None	None
Rattus norvegicus	Nitric-oxide synthase, brain	IC50	nan	None	None
Rattus norvegicus	Nitric-oxide synthase, brain	Ki	nan	None	None
Rattus norvegicus	Rattus norvegicus	ALB	39000.0	ug.mL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	ALB	41700.0	ug.mL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	ALB	43300.0	ug.mL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	ALB	44000.0	ug.mL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	ALP	341.0	U.L-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	ALP	364.67	U.L-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	ALP	384.33	U.L-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	ALP	420.33	U.L-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	ALT	58.0	U.L-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	ALT	61.0	U.L-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	ALT	61.67	U.L-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	ALT	66.33	U.L-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	AST	75.0	U.L-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	AST	83.0	U.L-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	AST	91.33	U.L-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	AST	105.67	U.L-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	BASO	0.0	cells.uL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	BASOLE	0.0	%	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	BILI	1.7	ug.mL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	BILI	2.0	ug.mL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	BUN	106.7	ug.mL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	BUN	120.0	ug.mL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	BUN	130.0	ug.mL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	BUN	150.0	ug.mL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	CHLORIDE	99.0	mEq.L-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	CHLORIDE	99.33	mEq.L-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	CHLORIDE	100.33	mEq.L-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	CHOL	730.0	ug.mL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	CHOL	736.7	ug.mL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	CHOL	773.3	ug.mL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	CK	175.33	U.L-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	CK	274.33	U.L-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	CK	601.67	U.L-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	CK	602.33	U.L-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	CO2	25000000.0	nM	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	CO2	28000000.0	nM	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	CO2	29330000.0	nM	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	CO2	30330000.0	nM	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	CREAT	1.3	ug.mL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	CREAT	1.5	ug.mL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	CREAT	1.6	ug.mL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	CREAT	2.2	ug.mL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	ED50	20.0	mg kg-1 (day in diet)-1	10.1021/jm00127a013
Rattus norvegicus	Rattus norvegicus	EOS	0.0	cells.uL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	EOS	80.67	cells.uL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	EOS	96.67	cells.uL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	EOS	128.0	cells.uL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	EOSLE	0.0	%	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	EOSLE	0.67	%	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	GLUC	1536.7	ug.mL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	GLUC	1630.0	ug.mL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	GLUC	1640.0	ug.mL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	GLUC	1643.3	ug.mL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	HCT	31.73	%	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	HCT	34.93	%	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	HCT	36.7	%	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	HCT	40.73	%	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	HGB	128700.0	ug.mL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	HGB	136000.0	ug.mL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	HGB	143000.0	ug.mL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	HGB	154700.0	ug.mL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	Highest nontoxic dose	20.0	mg kg-1 (day in diet)-1	10.1021/jm00127a013
Rattus norvegicus	Rattus norvegicus	LD50	25.0	mg kg-1 (day in diet)-1	10.1021/jm00127a013
Rattus norvegicus	Rattus norvegicus	LDH	111.0	U.L-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	LDH	112.33	U.L-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	LDH	169.67	U.L-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	LDH	320.0	U.L-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	LIPASE	11.33	U.L-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	LIPASE	12.33	U.L-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	LIPASE	12.67	U.L-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	LIPASE	13.0	U.L-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	LYM	6679.67	cells.uL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	LYM	10655.0	cells.uL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	LYM	12020.67	cells.uL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	LYM	12203.0	cells.uL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	LYMLE	88.67	%	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	LYMLE	90.33	%	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	LYMLE	91.0	%	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	MCH	24.1	pg	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	MCH	24.33	pg	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	MCH	24.83	pg	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	MCH	25.3	pg	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	MCHC	380000.0	ug.mL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	MCHC	389700.0	ug.mL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	MCHC	390000.0	ug.mL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	MCHC	406000.0	ug.mL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	MCV	62.3	fL	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	MCV	62.4	fL	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	MCV	63.4	fL	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	MCV	63.73	fL	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	MONO	48.33	cells.uL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	MONO	203.0	cells.uL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	MONO	204.67	cells.uL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	MONO	205.33	cells.uL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	MONOLE	0.33	%	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	MONOLE	1.33	%	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	MONOLE	2.67	%	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	NEUTLE	6.33	%	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	NEUTLE	7.0	%	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	NEUTLE	8.67	%	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	NEUTLE	9.33	%	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	NEUTSG	481.67	cells.uL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	NEUTSG	927.33	cells.uL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	NEUTSG	1066.67	cells.uL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	NEUTSG	1366.0	cells.uL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	PHOS	101.0	ug.mL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	PHOS	110.3	ug.mL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	PHOS	110.7	ug.mL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	PHOS	119.7	ug.mL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	PLAT	972000.0	cells.uL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	PLAT	1127000.0	cells.uL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	PLAT	1148670.0	cells.uL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	PLAT	1431670.0	cells.uL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	POTASSIUM	6.32	mEq.L-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	POTASSIUM	6.41	mEq.L-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	POTASSIUM	6.85	mEq.L-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	POTASSIUM	7.18	mEq.L-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	PROT	56000.0	ug.mL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	PROT	58000.0	ug.mL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	PROT	59700.0	ug.mL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	PROT	60700.0	ug.mL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	RBC	5090000.0	cells.uL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	RBC	5620000.0	cells.uL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	RBC	5760000.0	cells.uL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	RBC	6410000.0	cells.uL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	RBCNUC	0.0	/100WBC	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	RBCNUC	0.33	/100WBC	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	SODIUM	141.03	mEq.L-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	SODIUM	142.27	mEq.L-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	SODIUM	142.6	mEq.L-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	SODIUM	142.8	mEq.L-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	Tissue Severity Score	nan	None	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	URATE	11.3	ug.mL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	URATE	14.0	ug.mL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	URATE	15.0	ug.mL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	URATE	15.7	ug.mL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	WBC	7370.0	cells.uL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	WBC	11870.0	cells.uL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	WBC	13230.0	cells.uL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	WBC	13900.0	cells.uL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Serotonin 1a (5-HT1a) receptor	IC50	nan	None	None
Rattus norvegicus	Serotonin 1a (5-HT1a) receptor	Ki	nan	None	None
Rattus norvegicus	Serotonin 1b (5-HT1b) receptor	IC50	nan	None	None
Rattus norvegicus	Serotonin 1b (5-HT1b) receptor	Ki	nan	None	None
Rattus norvegicus	Solute carrier family 22 member 8	Activity	8.67	%	10.1097/00004647-200304000-00007
Rattus norvegicus	Solute carrier family 22 member 8	Activity	19.1	%	10.1046/j.1471-4159.2002.01108.x
Rattus norvegicus	UDP-glucose 6-dehydrogenase	Inhibition	12.0	%	10.1039/C8MD00463C
Rattus norvegicus	UDP-glucose 6-dehydrogenase	Inhibition	19.0	%	10.1039/C8MD00463C
Rattus norvegicus	UDP-glucose 6-dehydrogenase	Inhibition	26.0	%	10.1039/C8MD00463C
Rattus norvegicus	UDP-glucose 6-dehydrogenase	Inhibition	28.0	%	10.1039/C8MD00463C
Rattus norvegicus	UDP-glucose 6-dehydrogenase	Inhibition	nan	%	10.1039/C8MD00463C
Rattus norvegicus	UDP-glucose 6-dehydrogenase	Ki	288000.0	nM	10.1039/C8MD00463C
Rattus norvegicus	UDP-glucuronosyltransferase 1A1	Inhibition	nan	%	10.1039/C8MD00463C
Rattus norvegicus	UDP-glucuronosyltransferase 1A1	Ki	100000.0	nM	10.1039/C8MD00463C
Schistosoma mansoni	Thioredoxin glutathione reductase	Potency	15848.9	nM	None
Severe acute respiratory syndrome coronavirus 2	Replicase polyprotein 1ab	Inhibition	-11.49	%	10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2	SARS-CoV-2	Hit score	0.2212	None	10.1101/2020.04.21.054387
Severe acute respiratory syndrome coronavirus 2	SARS-CoV-2	IC50	19952.62	nM	10.6019/CHEMBL4651402
Severe acute respiratory syndrome coronavirus 2	SARS-CoV-2	IC50	20000.0	nM	10.6019/CHEMBL4651402
Severe acute respiratory syndrome coronavirus 2	SARS-CoV-2	Inhibition	0.14	%	10.6019/CHEMBL4495565
Severe acute respiratory syndrome coronavirus 2	SARS-CoV-2	Inhibition	3.56	%	10.21203/rs.3.rs-23951/v1
Severe acute respiratory syndrome coronavirus 2	SARS-CoV-2	Inhibition index	0.04283	None	10.1101/2020.04.03.023846
Staphylococcus aureus	Staphylococcus aureus	Inhibition	22.75	%	10.6019/CHEMBL4513141
Streptococcus pyogenes	UDP-glucose 6-dehydrogenase	Ki	111000.0	nM	10.1039/C9MD00010K
Streptococcus pyogenes	UDP-glucose 6-dehydrogenase	Ki	288000.0	nM	10.1039/C9MD00010K
None	ADMET	CL	15.0	mL.min-1.kg-1	10.1124/dmd.108.020479
None	ADMET	delta logD	-0.72	None	10.1021/jm0000564
None	ADMET	F	20.0	%	10.1021/jm0000564
None	ADMET	LD50	0.28	mM	10.1021/jm00370a022
None	ADMET	LD50	0.35	mM	10.1021/jm00370a022
None	ADMET	LD50	0.76	mM	10.1021/jm00370a022
None	ADMET	MRT	1.11	hr	10.1124/dmd.108.020479
None	ADMET	Stability	1.0	yr	10.1136/gut.39.1.63
None	ADMET	Stability	4.0	hr	10.1136/gut.39.1.63
None	ADMET	Stability	5.0	hr	10.1136/gut.39.1.63
None	ADMET	Stability	30.0	hr	10.1136/gut.39.1.63
None	ADMET	T1/2	1.0	hr	10.1124/dmd.108.020479
None	ADMET	Vdss	1.0	L.kg-1	10.1124/dmd.108.020479
None	Hepatotoxicity	Alkaline Phosphatase Increase - Activity Score	nan	None	10.2174/1570163043334794
None	Hepatotoxicity	Alkaline Phosphatase Increase - Index Value	nan	None	10.2174/1570163043334794
None	Hepatotoxicity	Alkaline Phosphatase Increase - Number of Reports	nan	None	10.2174/1570163043334794
None	Hepatotoxicity	Composite Activity - Active	2.0	None	10.2174/1570163043334794
None	Hepatotoxicity	Composite Activity - Marginal	0.0	None	10.2174/1570163043334794
None	Hepatotoxicity	Composite Activity - Score	nan	None	10.2174/1570163043334794
None	Hepatotoxicity	GGT Increase - Activity Score	nan	None	10.2174/1570163043334794
None	Hepatotoxicity	GGT Increase - Index Value	nan	None	10.2174/1570163043334794
None	Hepatotoxicity	GGT Increase - Number of Reports	nan	None	10.2174/1570163043334794
None	Hepatotoxicity	Hepatotoxicity	nan	None	10.1021/tx1000865
None	Hepatotoxicity	Hepatotoxicity	nan	None	10.1021/tx900326k
None	Hepatotoxicity	Hepatotoxicity	nan	None	10.1124/dmd.110.035113
None	Hepatotoxicity	HepSE_bilirubinemia	0.0	None	10.1371/journal.pcbi.1002310
None	Hepatotoxicity	HepSE_cholecystitis	0.0	None	10.1371/journal.pcbi.1002310
None	Hepatotoxicity	HepSE_cholelithiasis	0.0	None	10.1371/journal.pcbi.1002310
None	Hepatotoxicity	HepSE_cirrhosis	0.0	None	10.1371/journal.pcbi.1002310
None	Hepatotoxicity	HepSE_Combined Scores	0.0	None	10.1371/journal.pcbi.1002310
None	Hepatotoxicity	HepSE_elevated liver function tests	0.0	None	10.1371/journal.pcbi.1002310
None	Hepatotoxicity	HepSE_hepatic failure	0.0	None	10.1371/journal.pcbi.1002310
None	Hepatotoxicity	HepSE_hepatic necrosis	0.0	None	10.1371/journal.pcbi.1002310
None	Hepatotoxicity	HepSE_hepatitis	0.0	None	10.1371/journal.pcbi.1002310
None	Hepatotoxicity	HepSE_hepatomegaly	0.0	None	10.1371/journal.pcbi.1002310
None	Hepatotoxicity	HepSE_jaundice	0.0	None	10.1371/journal.pcbi.1002310
None	Hepatotoxicity	HepSE_liver disease	0.0	None	10.1371/journal.pcbi.1002310
None	Hepatotoxicity	HepSE_liver fatty	0.0	None	10.1371/journal.pcbi.1002310
None	Hepatotoxicity	HepSE_liver function tests abnormal	0.0	None	10.1371/journal.pcbi.1002310
None	Hepatotoxicity	LDH Increase - Activity Score	nan	None	10.2174/1570163043334794
None	Hepatotoxicity	LDH Increase - Index Value	nan	None	10.2174/1570163043334794
None	Hepatotoxicity	LDH Increase - Number of Reports	nan	None	10.2174/1570163043334794
None	Hepatotoxicity	LTKB_BD DILI severity score	8.0	None	10.1016/j.drudis.2011.05.007
None	Hepatotoxicity	SGOT Increase - Activity Score	nan	None	10.2174/1570163043334794
None	Hepatotoxicity	SGOT Increase - Index Value	4.4	None	10.2174/1570163043334794
None	Hepatotoxicity	SGOT Increase - Number of Reports	4.0	None	10.2174/1570163043334794
None	Hepatotoxicity	SGPT Increase - Activity Score	nan	None	10.2174/1570163043334794
None	Hepatotoxicity	SGPT Increase - Index Value	5.2	None	10.2174/1570163043334794
None	Hepatotoxicity	SGPT Increase - Number of Reports	4.0	None	10.2174/1570163043334794
None	NON-PROTEIN TARGET	Activity	nan	None	10.1016/j.ejmech.2009.07.020
None	NON-PROTEIN TARGET	ED50	0.76	ug ml-1	10.1021/np50100a013
None	NON-PROTEIN TARGET	Fu	0.85	None	10.1124/dmd.108.020479
None	NON-PROTEIN TARGET	Hepatotoxicity (acute)	4.9	%	10.1016/s0399-8320(04)95062-2
None	NON-PROTEIN TARGET	Hepatotoxicity (animal toxicity known)	nan	None	10.1016/s0399-8320(04)95062-2
None	NON-PROTEIN TARGET	Hepatotoxicity (benign tumour)	0.0	None	10.1016/s0399-8320(04)95062-2
None	NON-PROTEIN TARGET	Hepatotoxicity (granulomatous hepatitis)	0.0	None	10.1016/s0399-8320(04)95062-2
None	NON-PROTEIN TARGET	Hepatotoxicity (mechanism)	nan	None	10.1016/s0399-8320(04)95062-2
None	NON-PROTEIN TARGET	Hepatotoxicity (moderate)	13.0	None	10.1016/s0399-8320(04)95062-2
None	NON-PROTEIN TARGET	Hepatotoxicity (moderate)	53.0	%	10.1016/s0399-8320(04)95062-2
None	NON-PROTEIN TARGET	Hepatotoxicity (time to onset)	nan	None	10.1016/s0399-8320(04)95062-2
None	NON-PROTEIN TARGET	IC50	0.79	ug.mL-1	10.1021/np50112a002
None	NON-PROTEIN TARGET	IC50	2450.0	nM	10.1124/dmd.110.033613
None	NON-PROTEIN TARGET	IC50	2630.0	nM	10.1124/dmd.110.033613
None	NON-PROTEIN TARGET	IC50	4090.0	nM	10.1124/dmd.110.033613
None	NON-PROTEIN TARGET	IC50	4700.0	nM	10.1016/j.ejmech.2009.07.020
None	NON-PROTEIN TARGET	IC50	6120.0	nM	10.1124/dmd.110.033613
None	NON-PROTEIN TARGET	IC50	6390.0	nM	10.1124/dmd.110.033613
None	NON-PROTEIN TARGET	IC50	9690.0	nM	10.1124/dmd.110.033613
None	NON-PROTEIN TARGET	IC50	11070.0	nM	10.1124/dmd.110.033613
None	NON-PROTEIN TARGET	IC50	100000.0	nM	10.1016/j.ejmech.2006.11.013
None	NON-PROTEIN TARGET	IC50	188000.0	nM	10.1016/j.ejmech.2009.07.020
None	NON-PROTEIN TARGET	IC50	200000.0	nM	10.1016/j.ejmech.2008.03.027
None	NON-PROTEIN TARGET	Potency	1.4	nM	None
None	NON-PROTEIN TARGET	Potency	135.5	nM	None
None	NON-PROTEIN TARGET	Potency	3755.3	nM	None
None	NON-PROTEIN TARGET	Potency	14950.2	nM	None
None	NON-PROTEIN TARGET	Potency	18821.2	nM	None
None	NON-PROTEIN TARGET	Potency	21671.2	nM	None
None	NON-PROTEIN TARGET	Potency	30611.4	nM	None
None	NON-PROTEIN TARGET	TIME	3.0	hr	10.1016/j.ejmech.2009.07.020
None	NON-PROTEIN TARGET	TIME	6.767	hr	10.1016/j.ejmech.2009.07.020
None	No relevant target	LogD	-1.12	None	10.1021/jm0000564
None	No relevant target	LogD	0.01	None	10.1021/jm00169a014
None	No relevant target	log K	-1.75	None	10.1016/j.bmcl.2006.03.061
None	No relevant target	LogP	-0.4	None	10.1016/j.ejmech.2009.12.043
None	No relevant target	pKa	7.6	None	10.1021/jm0000564
None	No relevant target	Solubility	20000.0	nM	10.1016/j.bmcl.2006.03.061
None	No relevant target	Solubility	1000000.0	nM	10.1016/j.ejmech.2014.06.078
None	No relevant target	Solubility	1120000.0	nM	10.1016/j.bmcl.2006.03.061
None	Phospholipidosis	Phospholipidosis	nan	None	10.1080/15376510701857262
None	Radical scavenging activity	IC50	65000.0	nM	10.1016/j.ejmech.2009.07.020
None	Unchecked	Ac50	0.4467	uM	None
None	Unchecked	Ac50	1.122	uM	None
None	Unchecked	Ac50	3.548	uM	None
None	Unchecked	AC50	450.0	nM	None
None	Unchecked	AC50	1122.0	nM	None
None	Unchecked	AC50	3548.1	nM	None
None	Unchecked	Activity	8.68	%	10.1016/j.ejmech.2008.03.027
None	Unchecked	Activity	9.7	%	10.1016/j.ejmech.2008.03.027
None	Unchecked	Activity	9.78	%	10.1016/j.ejmech.2008.03.027
None	Unchecked	Activity	nan	None	10.1021/jm061012j
None	Unchecked	CC50	40000.0	nM	None
None	Unchecked	EC50	5346.0	nM	None
None	Unchecked	EC50	11640.0	nM	None
None	Unchecked	EC50	12994.0	nM	None
None	Unchecked	Hepatotoxicity (acute)	30.0	None	10.1016/s0399-8320(04)95062-2
None	Unchecked	Hepatotoxicity (association with vascular disease)	2.0	None	10.1016/s0399-8320(04)95062-2
None	Unchecked	Hepatotoxicity (choleostasis)	15.0	None	10.1016/s0399-8320(04)95062-2
None	Unchecked	Hepatotoxicity (chronic liver disease)	0.0	None	10.1016/s0399-8320(04)95062-2
None	Unchecked	Hepatotoxicity (cirrhosis)	0.0	None	10.1016/s0399-8320(04)95062-2
None	Unchecked	Hepatotoxicity (comment)	nan	None	10.1016/s0399-8320(04)95062-2
None	Unchecked	Hepatotoxicity (cytolytic)	15.0	None	10.1016/s0399-8320(04)95062-2
None	Unchecked	Hepatotoxicity (malignant tumour)	3.0	None	10.1016/s0399-8320(04)95062-2
None	Unchecked	Hepatotoxicity (severe hepatitis)	5.0	None	10.1016/s0399-8320(04)95062-2
None	Unchecked	Hepatotoxicity (steatosis)	0.0	None	10.1016/s0399-8320(04)95062-2
None	Unchecked	Hepatotoxicity (successful reintroduction)	nan	None	10.1016/s0399-8320(04)95062-2
None	Unchecked	IC50	259.1	nM	None
None	Unchecked	IC50	259.81	nM	None
None	Unchecked	IC50	634.55	nM	None
None	Unchecked	IC50	659.1	nM	None
None	Unchecked	IC50	914.9	nM	None
None	Unchecked	IC50	1035.79	nM	None
None	Unchecked	IC50	1298.6	nM	None
None	Unchecked	IC50	1418.93	nM	None
None	Unchecked	IC50	3080.0	nM	None
None	Unchecked	IC50	3320.0	nM	None
None	Unchecked	IC50	10000.0	nM	None
None	Unchecked	IC50	20000.0	nM	None
None	Unchecked	IC50	nan	None	None
None	Unchecked	Inhibition	nan	%	10.1016/j.bmcl.2014.01.014
None	Unchecked	Inhibition	nan	%	10.1039/C9MD00010K
None	Unchecked	Kcat	2.4	/s	10.1021/acs.jmedchem.0c02184
None	Unchecked	Ki	nan	None	None
None	Unchecked	Km	20.0	nM	10.1021/jm061012j
None	Unchecked	Km	1600.0	nM	10.1021/jm061012j
None	Unchecked	Km	41000.0	nM	10.1021/acs.jmedchem.0c02184
None	Unchecked	Potency	19.1	nM	None
None	Unchecked	Potency	67.9	nM	None
None	Unchecked	Potency	605.4	nM	None
None	Unchecked	Potency	679.2	nM	None
None	Unchecked	Potency	2818.4	nM	None
None	Unchecked	Potency	2909.3	nM	None
None	Unchecked	Potency	3162.3	nM	None
None	Unchecked	Potency	12589.3	nM	None
None	Unchecked	Potency	14125.4	nM	None
None	Unchecked	Potency	17782.8	nM	None
None	Unchecked	Potency	21479.6	nM	None
None	Unchecked	Potency	25118.9	nM	None
None	Unchecked	Potency	67924.5	nM	None
None	Unchecked	Ratio	1.18	None	10.1021/jm00111a004

Metabolism Information

AKRT ID	Reaction	Reaction Link ID
AKRT012667	C[33S].Sc1ncnc2[nH]cnc12>>CSc1ncnc2[nH]cnc12	None
AKRT012668	C[33S].Sc1ncnc2nc[nH]c12>>CSc1ncnc2nc[nH]c12	None
AKRT014756	C[SAH].S=c1nc[nH]c2nc[nH]c12>>CSc1ncnc2nc[nH]c12	R08236
AKRT014757	C[SAH].S=c1nc[nH]c2nc[nH]c12>>Cc1nc(=S)c2[nH]cnc2[nH]1	enzymemap_27641
AKRT014759	C[SAH].Sc1ncnc2[nH]cnc12>>CSc1ncnc2[nH]cnc12	enzymemap_27594
AKRT014760	C[SAH].Sc1ncnc2nc[nH]c12>>CSc1ncnc2nc[nH]c12	THIOPURINE-S-METHYLTRANSFERASE-RXN
AKRT015540	Cn1cnc([N+](=O)O)c1Sc1ncnc2nc[nH]c12>>S=c1nc[nH]c2nc[nH]c12	R08234
AKRT023849	O=P(O)(O)OC[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O.S=c1nc[nH]c2nc[nH]c12>>O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(S)ncnc32)[C@H](O)[C@@H]1O	R08237
AKRT023850	O=P(O)(O)OC[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O.Sc1ncnc2[nH]cnc12>>O=P(O)(O)OC[C@H]1OC(n2cnc3c(S)ncnc32)[C@H](O)[C@@H]1O	enzymemap_39405
AKRT023851	O=P(O)(O)OC[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O.Sc1ncnc2[nH]cnc12>>O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(S)ncnc32)[C@H](O)[C@@H]1O	enzymemap_39438
AKRT024900	S=c1[nH]cnc2nc[nH]c12>>Oc1nc2c(S)ncnc2[nH]1	MNXR130904
AKRT024901	S=c1nc[nH]c2nc[nH]c12>>O=c1[nH]c(=S)c2[nH]c(=O)[nH]c2[nH]1	R08235