Molecule

Trifluoperazine

AlkaPlorer ID: AK049640

Synonym: None

IUPAC Name: 10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine

Structure

SMILES: CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C(F)(F)F)C=C3)CC1

InChI: InChI=1S/C21H24F3N3S/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24/h2-3,5-8,15H,4,9-14H2,1H3

InChIKey: ZEWQUBUPAILYHI-UHFFFAOYSA-N

Reference

Anti-inflammatory flavonoids and pterocarpanoid from Crotalaria pallida and C. assamica

PubChem CID: 5566

CAS: 117-89-5

LOTUS: LTS0156745

NPASS: NPC473417

COCONUT: CNP0336159.1

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Crotalaria pallida	Crotalaria	Fabaceae	Fabales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Crotalaria assamica	Crotalaria	Fabaceae	Fabales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Polygonum cuspidatum	Polygonum	Polygonaceae	Caryophyllales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 407.50500000000017

TPSA？: 9.72

MolLogP？: 4.945600000000005

Number of H-Donors: 0

Number of H-Acceptors: 4

RingCount: 4

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Bacillus anthracis	Anthrax lethal factor	Potency	10000.0	nM	None
Bacillus anthracis	Anthrax lethal factor	Potency	25118.9	nM	None
Bacillus subtilis	4'-phosphopantetheinyl transferase ffp	Potency	25118.9	nM	None
Bacillus subtilis	4'-phosphopantetheinyl transferase ffp	Potency	63095.7	nM	None
Bos taurus	Calmodulin	Kd	3400.0	nM	10.1016/j.ejmech.2016.03.045
Bos taurus	Calmodulin	Kd	5000.0	nM	10.1016/j.ejmech.2016.03.045
Bos taurus	Progesterone receptor	IC50	nan	None	None
Bos taurus	Progesterone receptor	Ki	nan	None	None
Bos taurus	Serum albumin	log K	3.8	None	10.1021/jm00213a022
Bos taurus	Serum albumin	logKd	4.67	None	10.1021/jm00213a022
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
Chlorocebus sabaeus	Vero C1008	CC50	7940.0	nM	10.6019/CHEMBL4651402
Chlorocebus sabaeus	Vero C1008	pCC50	5.1	None	10.6019/CHEMBL4651402
Cryptosporidium parvum	Cryptosporidium parvum	IC50	nan	None	10.1016/j.bmc.2010.01.068
Entamoeba histolytica	Entamoeba histolytica	IC50	nan	None	10.1016/j.bmc.2010.01.068
Hepatitis C virus	NS3	IC50	700.0	nM	10.1021/jm0400101
Homo sapiens	3-beta-hydroxysteroid-delta(8),delta(7)-isomerase	Ki	8.0	nM	10.1021/jm049073+
Homo sapiens	78 kDa glucose-regulated protein	Potency	52119.4	nM	None
Homo sapiens	Acetylcholinesterase	IC50	nan	None	None
Homo sapiens	Acetylcholinesterase	Ki	nan	None	None
Homo sapiens	Adenosine A1 receptor	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Adenosine A1 receptor	IC50	nan	None	None
Homo sapiens	Adenosine A1 receptor	Ki	nan	None	None
Homo sapiens	Adenosine A2a receptor	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Adenosine A2a receptor	IC50	nan	None	None
Homo sapiens	Adenosine A2a receptor	Ki	nan	None	None
Homo sapiens	Adenosine A3 receptor	AC50	30100.2	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	39810.7	nM	None
Homo sapiens	Alpha-1a adrenergic receptor	AC50	54.8	nM	10.1038/s41467-023-40064-9
Homo sapiens	Alpha-1a adrenergic receptor	AC50	2100.0	nM	10.1038/s41467-023-40064-9
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	3229.1	nM	10.1038/s41467-023-40064-9
Homo sapiens	Alpha-2a adrenergic receptor	AC50	10000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Alpha-2a adrenergic receptor	AC50	15000.0	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	AC50	979.8	nM	10.1038/s41467-023-40064-9
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	AC50	2000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Alpha-2c adrenergic receptor	IC50	nan	None	None
Homo sapiens	Alpha-2c adrenergic receptor	Ki	nan	None	None
Homo sapiens	Androgen Receptor	Inhibition	2.8	%	10.1073/pnas.0609752104
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	Arachidonate 15-lipoxygenase	Potency	19952.6	nM	None
Homo sapiens	Arachidonate 15-lipoxygenase, type II	Potency	12589.3	nM	None
Homo sapiens	Ataxin-2	Potency	12589.3	nM	None
Homo sapiens	Ataxin-2	Potency	17782.8	nM	None
Homo sapiens	Ataxin-2	Potency	19952.6	nM	None
Homo sapiens	ATPase family AAA domain-containing protein 5	Potency	16353.5	nM	None
Homo sapiens	ATPase family AAA domain-containing protein 5	Potency	20587.8	nM	None
Homo sapiens	Beta-1 adrenergic receptor	AC50	10000.0	nM	10.1038/s41467-023-40064-9
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	AC50	10000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Beta-2 adrenergic receptor	AC50	30000.0	nM	10.1038/s41467-023-40064-9
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	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Beta-3 adrenergic receptor	IC50	nan	None	None
Homo sapiens	Beta-3 adrenergic receptor	Ki	nan	None	None
Homo sapiens	Beta-glucocerebrosidase	Potency	25118.9	nM	None
Homo sapiens	Bile salt export pump	AC50	185741.9	nM	10.1038/s41467-023-40064-9
Homo sapiens	Bile salt export pump	IC50	10000.0	nM	10.1002/hep.27206
Homo sapiens	Bile salt export pump	IC50	10000.0	nM	10.1124/dmd.112.047068
Homo sapiens	Bradykinin B1 receptor	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Bradykinin B2 receptor	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Bradykinin B2 receptor	IC50	nan	None	None
Homo sapiens	Bradykinin B2 receptor	Ki	nan	None	None
Homo sapiens	Brain	Drug uptake	4.0	ug ml-1	10.1007/s00044-009-9287-4
Homo sapiens	Caco-2	IC10	11.3	uM	10.1016/j.bmc.2007.01.024
Homo sapiens	Calcitonin receptor	IC50	nan	None	None
Homo sapiens	Calcitonin receptor	Ki	nan	None	None
Homo sapiens	Calmodulin	Kd	1000.0	nM	10.1021/jm701406e
Homo sapiens	Cannabinoid CB1 receptor	AC50	10000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Cannabinoid CB1 receptor	AC50	30000.0	nM	10.1038/s41467-023-40064-9
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	Cellular tumor antigen p53	Potency	15848.9	nM	None
Homo sapiens	Cellular tumor antigen p53	Potency	19952.6	nM	None
Homo sapiens	Cholecystokinin A receptor	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Cholecystokinin A receptor	IC50	nan	None	None
Homo sapiens	Cholecystokinin A receptor	Ki	nan	None	None
Homo sapiens	Cholecystokinin B receptor	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Chromobox protein homolog 1	Potency	31622.8	nM	None
Homo sapiens	Chromobox protein homolog 1	Potency	79432.8	nM	None
Homo sapiens	Corticotropin releasing factor receptor 1	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Corticotropin releasing factor receptor 2	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Cyclooxygenase-1	IC50	nan	None	None
Homo sapiens	Cyclooxygenase-1	Ki	nan	None	None
Homo sapiens	Cyclooxygenase-2	AC50	30000.0	nM	10.1038/s41467-023-40064-9
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	AC50	630.96	nM	None
Homo sapiens	Cytochrome P450 1A2	AC50	1000.0	nM	None
Homo sapiens	Cytochrome P450 1A2	IC50	nan	None	None
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	AC50	7943.28	nM	None
Homo sapiens	Cytochrome P450 2C19	AC50	12589.25	nM	None
Homo sapiens	Cytochrome P450 2C19	IC50	nan	None	None
Homo sapiens	Cytochrome P450 2C19	Ki	nan	None	None
Homo sapiens	Cytochrome P450 2C19	Potency	1995.3	nM	None
Homo sapiens	Cytochrome P450 2C19	Potency	7943.3	nM	None
Homo sapiens	Cytochrome P450 2C19	Potency	12589.3	nM	None
Homo sapiens	Cytochrome P450 2C9	AC50	nan	None	None
Homo sapiens	Cytochrome P450 2C9	IC50	nan	None	None
Homo sapiens	Cytochrome P450 2C9	Ki	nan	None	None
Homo sapiens	Cytochrome P450 2D6	AC50	1000.0	nM	None
Homo sapiens	Cytochrome P450 2D6	AC50	1995.26	nM	None
Homo sapiens	Cytochrome P450 2D6	IC50	nan	None	None
Homo sapiens	Cytochrome P450 2D6	Ki	nan	None	None
Homo sapiens	Cytochrome P450 2D6	Potency	316.2	nM	None
Homo sapiens	Cytochrome P450 2D6	Potency	1000.0	nM	None
Homo sapiens	Cytochrome P450 2D6	Potency	1995.3	nM	None
Homo sapiens	Cytochrome P450 2E1	IC50	nan	None	None
Homo sapiens	Cytochrome P450 2E1	Ki	nan	None	None
Homo sapiens	Cytochrome P450 3A4	AC50	10000.0	nM	None
Homo sapiens	Cytochrome P450 3A4	AC50	15848.93	nM	None
Homo sapiens	Cytochrome P450 3A4	IC50	nan	None	None
Homo sapiens	Cytochrome P450 3A4	Ki	nan	None	None
Homo sapiens	Cytochrome P450 3A4	Potency	10000.0	nM	None
Homo sapiens	Cytochrome P450 3A4	Potency	15848.9	nM	None
Homo sapiens	Delta opioid receptor	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Delta opioid receptor	IC50	nan	None	None
Homo sapiens	Delta opioid receptor	Ki	nan	None	None
Homo sapiens	DNA dC->dU-editing enzyme APOBEC-3G	Potency	22387.2	nM	None
Homo sapiens	DNA-dependent protein kinase	IC50	100000.0	nM	10.1016/j.bmcl.2012.06.053
Homo sapiens	DNA polymerase kappa	Potency	18887.6	nM	None
Homo sapiens	DNA repair protein RAD52 homolog	AC50	13000.0	nM	None
Homo sapiens	Dopamine D1 receptor	AC50	129.3	nM	10.1038/s41467-023-40064-9
Homo sapiens	Dopamine D1 receptor	AC50	450.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Dopamine D1 receptor	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Dopamine D1 receptor	Activity	96.0	%	10.1016/j.bmcl.2007.03.064
Homo sapiens	Dopamine D1 receptor	IC50	nan	None	None
Homo sapiens	Dopamine D1 receptor	Inhibition	95.0	%	10.1016/j.bmc.2015.07.007
Homo sapiens	Dopamine D1 receptor	Ki	nan	None	None
Homo sapiens	Dopamine D1 receptor	Potency	129.9	nM	None
Homo sapiens	Dopamine D1 receptor	Potency	891.3	nM	None
Homo sapiens	Dopamine D2 receptor	AC50	14.8	nM	10.1038/s41467-023-40064-9
Homo sapiens	Dopamine D2 receptor	Activity	100.0	%	10.1016/j.bmcl.2007.03.064
Homo sapiens	Dopamine D2 receptor	IC50	nan	None	None
Homo sapiens	Dopamine D2 receptor	Inhibition	95.0	%	10.1016/j.bmc.2015.07.007
Homo sapiens	Dopamine D2 receptor	Ki	nan	None	None
Homo sapiens	Dopamine D3 receptor	AC50	20.3	nM	10.1038/s41467-023-40064-9
Homo sapiens	Dopamine D3 receptor	Activity	99.0	%	10.1016/j.bmcl.2007.03.064
Homo sapiens	Dopamine D3 receptor	IC50	nan	None	None
Homo sapiens	Dopamine D3 receptor	Inhibition	95.0	%	10.1016/j.bmc.2015.07.007
Homo sapiens	Dopamine D3 receptor	Ki	nan	None	None
Homo sapiens	Dopamine D4 receptor	IC50	nan	None	None
Homo sapiens	Dopamine D4 receptor	Inhibition	73.0	%	10.1016/j.bmc.2015.07.007
Homo sapiens	Dopamine D4 receptor	Inhibition	95.0	%	10.1016/j.bmc.2015.07.007
Homo sapiens	Dopamine D4 receptor	Ki	nan	None	None
Homo sapiens	Dopamine D5 receptor	Inhibition	81.0	%	10.1016/j.bmc.2015.07.007
Homo sapiens	Dopamine D5 receptor	Inhibition	95.0	%	10.1016/j.bmc.2015.07.007
Homo sapiens	Dopamine transporter	AC50	12553.3	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	Emopamil-binding protein-like	Ki	3.9	nM	10.1016/j.bmc.2012.10.038
Homo sapiens	Endoplasmic reticulum-associated amyloid beta-peptide-binding protein	Potency	199.5	nM	None
Homo sapiens	Endothelin receptor ET-A	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Endothelin receptor ET-A	IC50	nan	None	None
Homo sapiens	Endothelin receptor ET-A	Ki	nan	None	None
Homo sapiens	Endothelin receptor ET-B	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Epidermal growth factor receptor erbB1	IC50	nan	None	None
Homo sapiens	Epidermal growth factor receptor erbB1	Ki	nan	None	None
Homo sapiens	Equilibrative nucleoside transporter 1	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Estrogen receptor alpha	AC50	3490.0	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	AC50	30000.0	nM	10.1038/s41467-023-40064-9
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	Gastric inhibitory polypeptide receptor	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Geminin	Potency	23109.3	nM	None
Homo sapiens	Geminin	Potency	26608.6	nM	None
Homo sapiens	Geminin	Potency	29092.9	nM	None
Homo sapiens	Ghrelin receptor	AC50	23462.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Glucagon-like peptide 1 receptor	Potency	8912.5	nM	None
Homo sapiens	Glucagon receptor	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Glucocorticoid receptor	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	Glutathione reductase	IC50	nan	nM	10.1021/jm960814j
Homo sapiens	Glycoprotein hormones alpha chain	Potency	14125.4	nM	None
Homo sapiens	Guanine nucleotide-binding protein G(s), subunit alpha	Potency	25118.9	nM	None
Homo sapiens	H4	Activity	76.62	%	10.1073/pnas.0709695104
Homo sapiens	H4	Activity	94.28	%	10.1073/pnas.0709695104
Homo sapiens	H4	Activity	105.6	%	10.1073/pnas.0709695104
Homo sapiens	H4	Activity	105.72	%	10.1073/pnas.0709695104
Homo sapiens	H4	Activity	109.0	%	10.1073/pnas.0709695104
Homo sapiens	H4	Activity	111.52	%	10.1073/pnas.0709695104
Homo sapiens	H4	Activity	124.78	%	10.1073/pnas.0709695104
Homo sapiens	H4	Activity	136.58	%	10.1073/pnas.0709695104
Homo sapiens	H4	Activity	364.24	%	10.1073/pnas.0709695104
Homo sapiens	H4	Activity	520.24	%	10.1073/pnas.0709695104
Homo sapiens	H4	Activity	1010.35	%	10.1073/pnas.0709695104
Homo sapiens	H4	Activity	nan	None	10.1073/pnas.0709695104
Homo sapiens	HEK293	Potency	1258.9	nM	None
Homo sapiens	HEK293	Potency	7304.8	nM	None
Homo sapiens	HepG2	Potency	25118.9	nM	None
Homo sapiens	HERG	AC50	749.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	HERG	IC50	6226.0	nM	None
Homo sapiens	HERG	Ki	5100.8	nM	None
Homo sapiens	Histamine H1 receptor	AC50	112.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Histamine H1 receptor	AC50	1897.4	nM	10.1038/s41467-023-40064-9
Homo sapiens	Histamine H1 receptor	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Histamine H1 receptor	IC50	nan	None	None
Homo sapiens	Histamine H1 receptor	Ki	nan	None	None
Homo sapiens	Histamine H2 receptor	AC50	470.2	nM	10.1038/s41467-023-40064-9
Homo sapiens	Histamine H2 receptor	AC50	10000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Histamine H2 receptor	IC50	nan	None	None
Homo sapiens	Histamine H2 receptor	Ki	nan	None	None
Homo sapiens	Histamine H3 receptor	AC50	10507.2	nM	10.1038/s41467-023-40064-9
Homo sapiens	Histone acetyltransferase GCN5	Potency	15848.9	nM	None
Homo sapiens	Histone deacetylase 6	Inhibition	-3.6	%	10.6019/CHEMBL4808148
Homo sapiens	Histone deacetylase 6	Inhibition	59.55	%	10.6019/CHEMBL4808148
Homo sapiens	Histone-lysine N-methyltransferase, H3 lysine-9 specific 3	Potency	11220.2	nM	None
Homo sapiens	Histone-lysine N-methyltransferase, H3 lysine-9 specific 3	Potency	15848.9	nM	None
Homo sapiens	Histone-lysine N-methyltransferase, H3 lysine-9 specific 3	Potency	26679.5	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	nan	None	10.1002/hep.27206
Homo sapiens	Homo sapiens	Cmax	5.3	nM	10.1002/hep.27206
Homo sapiens	Homo sapiens	DILI_Concern	nan	None	10.1016/j.drudis.2016.02.015
Homo sapiens	Homo sapiens	DILI_severity_class	2.0	None	10.1016/j.drudis.2016.02.015
Homo sapiens	Homo sapiens	Fabs	16.0	%	10.1124/dmd.110.034629
Homo sapiens	Homo sapiens	IC50	201800.0	nM	10.1021/jm00094a004
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	Kappa opioid receptor	AC50	5924.5	nM	10.1038/s41467-023-40064-9
Homo sapiens	Kappa opioid receptor	IC50	nan	None	None
Homo sapiens	Kappa opioid receptor	Ki	nan	None	None
Homo sapiens	KG-1a	IC50	4580.0	nM	10.1016/j.ejmech.2019.111692
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	Lysine-specific demethylase 4A	Potency	15848.9	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 ERK2	Potency	25118.9	nM	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	IC50	11330.0	nM	10.1016/j.ejmech.2019.111692
Homo sapiens	MCF7	Inhibition	63.8	%	10.1016/j.ejmech.2019.111692
Homo sapiens	MCF7-DOX	MDR ratio	3.4	None	10.1021/jm970786k
Homo sapiens	MDA-MB-231	IC50	21580.0	nM	10.1016/j.ejmech.2019.111692
Homo sapiens	MDA-MB-231	Inhibition	nan	%	10.1016/j.ejmech.2019.111692
Homo sapiens	Melanocortin receptor 3	AC50	11906.9	nM	10.1038/s41467-023-40064-9
Homo sapiens	Melanocortin receptor 3	IC50	nan	None	None
Homo sapiens	Melanocortin receptor 3	Ki	nan	None	None
Homo sapiens	Melanocortin receptor 4	AC50	8953.2	nM	10.1038/s41467-023-40064-9
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	Microtubule-associated protein tau	Potency	1258.9	nM	None
Homo sapiens	Microtubule-associated protein tau	Potency	15848.9	nM	None
Homo sapiens	Microtubule-associated protein tau	Potency	35481.3	nM	None
Homo sapiens	Microtubule-associated protein tau	Potency	44668.4	nM	None
Homo sapiens	Monoamine oxidase A	AC50	10000.0	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	Mothers against decapentaplegic homolog 3	Potency	35481.3	nM	None
Homo sapiens	Motilin receptor	AC50	8100.1	nM	10.1038/s41467-023-40064-9
Homo sapiens	M-phase phosphoprotein 8	Potency	37685.8	nM	None
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	8900.0	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	10000.0	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	AC50	7799.9	nM	10.1038/s41467-023-40064-9
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	NADPH oxidase 1	IC50	17000.0	nM	None
Homo sapiens	NCI-H1650	Activity	nan	None	10.1016/j.bmc.2015.07.007
Homo sapiens	NCI-H1650	GI50	12200.0	nM	10.1016/j.bmc.2015.07.007
Homo sapiens	NEDD8/Cullin-1	Inhibition	nan	%	10.1016/j.ejmech.2019.111848
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	Neuronal acetylcholine receptor protein alpha-4 subunit	AC50	10000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Neuropeptide Y receptor type 1	AC50	19600.2	nM	10.1038/s41467-023-40064-9
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	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Neuropeptide Y receptor type 2	IC50	nan	None	None
Homo sapiens	Neuropeptide Y receptor type 2	Ki	nan	None	None
Homo sapiens	Neurotensin receptor 1	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Niemann-Pick C1 protein	Potency	58047.9	nM	None
Homo sapiens	Norepinephrine transporter	AC50	9610.7	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	Nuclear factor erythroid 2-related factor 2	Potency	20596.2	nM	None
Homo sapiens	Nuclear factor NF-kappa-B p105 subunit	Potency	11220.2	nM	None
Homo sapiens	P-glycoprotein 1	IC50	6300.0	nM	10.1006/bbrc.2001.6000
Homo sapiens	P-glycoprotein 1	IC50	7200.0	nM	10.1006/bbrc.2001.6000
Homo sapiens	P-glycoprotein 1	IC50	10900.0	nM	10.1006/bbrc.2001.6000
Homo sapiens	P-glycoprotein 1	Ki	6500.0	nM	10.1021/jm020941h
Homo sapiens	Phosphodiesterase 3A	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Phosphodiesterase 4D	AC50	15000.0	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	Prelamin-A/C	Potency	11220.2	nM	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	Ras-related protein Rab-9A	Potency	58047.9	nM	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	Regulator of G-protein signaling 4	Potency	18887.6	nM	None
Homo sapiens	Serine/threonine-protein kinase AKT	Inhibition	nan	%	10.1016/j.bmc.2015.07.007
Homo sapiens	Serine/threonine-protein kinase mTOR	Activity	nan	None	10.1073/pnas.0709695104
Homo sapiens	Serine/threonine-protein kinase mTOR	Potency	14689.2	nM	None
Homo sapiens	Serine/threonine-protein kinase mTOR	Potency	16481.6	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	7000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Serotonin 1a (5-HT1a) receptor	AC50	10000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Serotonin 1a (5-HT1a) receptor	AC50	18926.5	nM	10.1038/s41467-023-40064-9
Homo sapiens	Serotonin 1a (5-HT1a) receptor	Activity	76.0	%	10.1016/j.bmcl.2007.03.064
Homo sapiens	Serotonin 2a (5-HT2a) receptor	AC50	16.5	nM	10.1038/s41467-023-40064-9
Homo sapiens	Serotonin 2a (5-HT2a) receptor	AC50	774.6	nM	10.1038/s41467-023-40064-9
Homo sapiens	Serotonin 2a (5-HT2a) receptor	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Serotonin 2a (5-HT2a) receptor	Activity	99.0	%	10.1016/j.bmcl.2007.03.064
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	84.4	nM	10.1038/s41467-023-40064-9
Homo sapiens	Serotonin 2b (5-HT2b) receptor	AC50	1846.7	nM	10.1038/s41467-023-40064-9
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	AC50	1483.2	nM	10.1038/s41467-023-40064-9
Homo sapiens	Serotonin 2c (5-HT2c) receptor	Activity	91.0	%	10.1016/j.bmcl.2007.03.064
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 3a (5-HT3a) receptor	AC50	17000.0	nM	10.1038/s41467-023-40064-9
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	4278.2	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	SH-SY5Y	Potency	28183.8	nM	None
Homo sapiens	Sigma opioid receptor	IC50	nan	None	None
Homo sapiens	Sigma opioid receptor	Ki	15.0	nM	10.1021/jm049073+
Homo sapiens	Sigma opioid receptor	Ki	nan	None	None
Homo sapiens	SK-BR-3	IC50	15890.0	nM	10.1016/j.ejmech.2019.111692
Homo sapiens	Sodium channel alpha subunits; brain (Types I, II, III)	IC50	5000.0	nM	10.1021/jm00381a019
Homo sapiens	Sodium channel alpha subunits; brain (Types I, II, III)	Inhibition	79.8	%	10.1021/jm00381a019
Homo sapiens	SUM-159-PT	Activity	12.0	None	10.1016/j.ejmech.2019.111692
Homo sapiens	SUM-159-PT	IC50	17030.0	nM	10.1016/j.ejmech.2019.111692
Homo sapiens	Survival motor neuron protein	Potency	31622.8	nM	None
Homo sapiens	Thrombopoietin	Potency	15848.9	nM	None
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	Thyroid stimulating hormone receptor	Potency	31622.8	nM	None
Homo sapiens	Type-1 angiotensin II receptor	AC50	30000.0	nM	10.1038/s41467-023-40064-9
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	3719.2	nM	None
Homo sapiens	Tyrosyl-DNA phosphodiesterase 1	Potency	4610.9	nM	None
Homo sapiens	Tyrosyl-DNA phosphodiesterase 1	Potency	5173.5	nM	None
Homo sapiens	Tyrosyl-DNA phosphodiesterase 1	Potency	6613.8	nM	None
Homo sapiens	Tyrosyl-DNA phosphodiesterase 1	Potency	16360.1	nM	None
Homo sapiens	Tyrosyl-DNA phosphodiesterase 1	Potency	20596.2	nM	None
Homo sapiens	U-87 MG	EC50	13500.0	nM	10.1016/j.ejmech.2018.03.055
Homo sapiens	U-87 MG	Efficacy	79.0	%	10.1016/j.ejmech.2018.03.055
Homo sapiens	U-87 MG	Efficacy	82.0	%	10.1016/j.ejmech.2018.03.055
Homo sapiens	U-87 MG	IC50	9900.0	nM	10.1016/j.ejmech.2018.03.055
Homo sapiens	Ubiquitin carboxyl-terminal hydrolase 1	Potency	35481.3	nM	None
Homo sapiens	Ubiquitin carboxyl-terminal hydrolase 1	Potency	50118.7	nM	None
Homo sapiens	Ubiquitin carboxyl-terminal hydrolase 1	Potency	52673.2	nM	None
Homo sapiens	Ubiquitin carboxyl-terminal hydrolase 1	Potency	56234.1	nM	None
Homo sapiens	Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48	IC50	8000.0	nM	10.1021/acs.jmedchem.6b00596
Homo sapiens	UDP-glucuronosyltransferase 1-3	Activity	0.0	pm/min/mg	10.1146/annurev.pharmtox.40.1.581
Homo sapiens	UDP-glucuronosyltransferase 1A4	Activity	165.0	pm/min/mg	10.1146/annurev.pharmtox.40.1.581
Homo sapiens	UDP-glucuronosyltransferase 1A4	Activity	nan	None	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	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	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Vasopressin V1a receptor	IC50	nan	None	None
Homo sapiens	Vasopressin V1a receptor	Ki	nan	None	None
Homo sapiens	Vasopressin V2 receptor	AC50	18289.8	nM	10.1038/s41467-023-40064-9
Homo sapiens	Vitamin D receptor	Potency	56234.1	nM	None
Issatchenkia orientalis	ATP binding cassette transporter Abc1p	Activity	nan	None	10.1128/aac.01095-08
Leishmania amazonensis	Leishmania amazonensis	IC50	nan	None	10.1016/j.bmc.2010.01.068
Leishmania donovani	Leishmania donovani	IC50	7360.0	nM	10.6019/CHEMBL3392926
Leishmania donovani	Leishmania donovani	IC50	52930.0	nM	10.6019/CHEMBL3392926
Leishmania donovani	Leishmania donovani	IC50	nan	None	10.1016/j.bmc.2010.01.068
Leishmania infantum	Leishmania infantum	IC50	nan	None	10.1016/j.bmc.2010.01.068
Leishmania major	Leishmania major	IC50	nan	None	10.1016/j.bmc.2010.01.068
Leishmania mexicana	Leishmania mexicana	IC50	nan	None	10.1016/j.bmc.2010.01.068
Mus musculus	Delta(24)-sterol reductase	Inhibition	nan	%	10.1021/acs.jmedchem.5b01696
Mus musculus	Mus musculus	Activity	nan	None	10.1016/j.bmc.2015.07.007
Mus musculus	Nitric oxide synthase, inducible	IC50	nan	None	None
Mus musculus	Nitric oxide synthase, inducible	Ki	nan	None	None
Mycobacterium tuberculosis	Mycobacterium tuberculosis	IC50	8.0	ug.mL-1	10.1016/j.bmc.2014.07.050
Mycobacterium tuberculosis	Mycobacterium tuberculosis	MIC	5.0	ug.mL-1	10.1016/j.bmc.2023.117212
Mycobacterium tuberculosis	Mycobacterium tuberculosis	MIC	7.6	ug.mL-1	10.1016/j.bmcl.2007.03.064
Mycolicibacterium smegmatis	Mycolicibacterium smegmatis	IC50	3150.0	nM	10.1128/aac.00803-09
Mycolicibacterium smegmatis	Mycolicibacterium smegmatis	IC50	12260.0	nM	10.1128/aac.00803-09
Mycolicibacterium smegmatis	Mycolicibacterium smegmatis	IC50	12350.0	nM	10.1128/aac.00803-09
Mycolicibacterium smegmatis	Mycolicibacterium smegmatis	MIC	64.0	ug.mL-1	10.1016/j.bmc.2014.07.050
Mycolicibacterium smegmatis	Mycolicibacterium smegmatis	MIC	50000.0	nM	10.1128/aac.00803-09
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
Oryctolagus cuniculus	Sarcoplasmic/endoplasmic reticulum calcium ATP-ase	IC50	45000.0	nM	10.1021/acs.jmedchem.9b01509
Plasmodium falciparum	Plasmodium falciparum	EC50	1900.0	nM	10.1021/acs.jmedchem.8b00329
Plasmodium falciparum	Plasmodium falciparum	IC50	1480.0	nM	10.6019/CHEMBL3392926
Plasmodium falciparum	Plasmodium falciparum	IC50	6000.0	nM	10.1016/j.bmc.2010.01.068
Plasmodium falciparum	Plasmodium falciparum	Potency	9528.3	nM	None
Plasmodium falciparum	Plasmodium falciparum	Potency	16944.1	nM	None
Plasmodium falciparum (isolate 3D7)	Calcium-dependent protein kinase 4	Ki	150000.0	nM	10.1021/acs.jmedchem.8b00329
Pneumocystis carinii	Pneumocystis carinii	IC50	nan	None	10.1016/j.bmc.2010.01.068
Rattus norvegicus	Adrenergic receptor alpha-1	IC50	350.0	nM	10.1021/jm00153a010
Rattus norvegicus	Adrenergic receptor alpha-1	Ki	29.3	nM	10.1021/jm00081a018
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	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Rattus norvegicus	Androgen Receptor	IC50	nan	None	None
Rattus norvegicus	Androgen Receptor	Ki	nan	None	None
Rattus norvegicus	Beta-glucuronidase	IC50	7800.0	nM	10.1016/j.bmcl.2003.11.074
Rattus norvegicus	Brain	Fu	0.0007	None	10.1124/dmd.110.036095
Rattus norvegicus	Cyclooxygenase-1	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Rattus norvegicus	Dopamine D2 receptor	Bmax	207.0	fM (mg of protein)-1	10.1021/jm00153a010
Rattus norvegicus	Dopamine D2 receptor	IC50	16.0	nM	10.1021/jm00153a010
Rattus norvegicus	Dopamine D2 receptor	Kd	0.5322	nM	10.1021/jm00153a010
Rattus norvegicus	Dopamine D2 receptor	Ki	2.2	nM	10.1021/jm00081a018
Rattus norvegicus	GABA receptor alpha-1 subunit	AC50	10000.0	nM	10.1038/s41467-023-40064-9
Rattus norvegicus	Glutamate (NMDA) receptor subunit zeta 1	AC50	10000.0	nM	10.1038/s41467-023-40064-9
Rattus norvegicus	Glycine receptor	IC50	nan	None	None
Rattus norvegicus	Glycine receptor	Ki	nan	None	None
Rattus norvegicus	Inositol monophosphatase 1	Potency	1412.5	nM	None
Rattus norvegicus	Insulin receptor	IC50	nan	None	None
Rattus norvegicus	Insulin receptor	Ki	nan	None	None
Rattus norvegicus	Liver	IC50	nan	None	10.1002/hep.27206
Rattus norvegicus	Lysozyme C	IC50	9000.0	nM	10.1016/j.bmcl.2003.11.074
Rattus norvegicus	Muscarinic acetylcholine receptor M1	Potency	10000.0	nM	None
Rattus norvegicus	Nitric-oxide synthase, brain	IC50	nan	None	None
Rattus norvegicus	Nitric-oxide synthase, brain	Ki	nan	None	None
Rattus norvegicus	Peripheral myelin protein 22	Potency	18105.6	nM	None
Rattus norvegicus	Protein kinase C (PKC)	IC50	30.0	ug.mL-1	10.1021/np50100a021
Rattus norvegicus	Protein kinase C (PKC)	IC50	500000.0	nM	10.1016/s0960-894x(99)00375-3
Rattus norvegicus	Rattus norvegicus	ED50	0.5	mg.kg-1	10.1021/jm00081a018
Rattus norvegicus	Rattus norvegicus	ED50	0.52	mg.kg-1	10.1021/jm00125a020
Rattus norvegicus	Rattus norvegicus	ED50	1.7	mg.kg-1	10.1021/jm00081a018
Rattus norvegicus	Rattus norvegicus	ED50	3.0	mg.kg-1	10.1021/jm00153a010
Rattus norvegicus	Rattus norvegicus	ED50	6.5	mg.kg-1	10.1021/jm00153a010
Rattus norvegicus	Rattus norvegicus	ED50	6.9	mg.kg-1	10.1021/jm00153a010
Rattus norvegicus	Rattus norvegicus	IC50	2700.0	nM	10.1016/j.bmcl.2003.11.074
Rattus norvegicus	Rattus norvegicus	IC50	6600.0	nM	10.1016/j.bmcl.2003.11.074
Rattus norvegicus	Rattus norvegicus	IC50	10100.0	nM	10.1021/jm020102v
Rattus norvegicus	Rattus norvegicus	IC50	12800.0	nM	10.1021/jm020102v
Rattus norvegicus	Rattus norvegicus	IC50	14700.0	nM	10.1016/s0960-894x(01)00353-5
Rattus norvegicus	Rattus norvegicus	Log 1/ED50	2.92	None	10.1021/jm00135a006
Rattus norvegicus	Rattus norvegicus	Loss	1.2	%	10.1021/jm00125a020
Rattus norvegicus	Rattus norvegicus	Papp	3.9	None	10.1021/jm00135a006
Rattus norvegicus	Serotonin 1 (5-HT1) receptor	Ki	1000.0	nM	10.1021/jm00081a018
Rattus norvegicus	Serotonin 1a (5-HT1a) receptor	IC50	nan	None	None
Rattus norvegicus	Serotonin 1a (5-HT1a) receptor	Ki	411.0	nM	10.1021/jm00081a018
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	Serotonin 2 (5-HT2) receptor	Bmax	53.43	fM (mg of protein)-1	10.1021/jm00153a010
Rattus norvegicus	Serotonin 2 (5-HT2) receptor	Kd	1.043	nM	10.1021/jm00153a010
Rattus norvegicus	Serotonin 2 (5-HT2) receptor	Ki	5.2	nM	10.1021/jm00081a018
Rattus norvegicus	Serum albumin	Kd	14000.0	nM	10.1124/dmd.110.036095
Rattus norvegicus	Voltage-gated L-type calcium channel alpha-1C subunit	AC50	10000.0	nM	10.1038/s41467-023-40064-9
Rattus norvegicus	Voltage-gated N-type calcium channel alpha-1B subunit	AC50	10000.0	nM	10.1038/s41467-023-40064-9
Saccharomyces cerevisiae	Saccharomyces cerevisiae	Potency	3264.3	nM	None
Saccharomyces cerevisiae S288c	C-8 sterol isomerase	Ki	500.0	nM	10.1021/jm049073+
Saccharomyces cerevisiae S288c	Pleiotropic ABC efflux transporter of multiple drugs	IC50	1400.0	nM	10.1128/aac.00956-08
Saccharomyces cerevisiae S288c	Pleiotropic ABC efflux transporter of multiple drugs	INH	8.3	uM	10.1128/aac.00956-08
Saccharomyces cerevisiae (strain Lalvin EC1118 / Prise de mousse)(Baker's yeast)	Snq2p	INH	6.9	uM	10.1128/aac.00956-08
Severe acute respiratory syndrome coronavirus 2	SARS-CoV-2	IC50	6456.54	nM	10.6019/CHEMBL4651402
Severe acute respiratory syndrome coronavirus 2	SARS-CoV-2	IC50	6460.0	nM	10.6019/CHEMBL4651402
Severe acute respiratory syndrome coronavirus 2	SARS-CoV-2	IC50	100000.0	nM	10.6019/CHEMBL4651402
Toxoplasma gondii	Toxoplasma gondii	IC50	nan	None	10.1016/j.bmc.2010.01.068
Trichomonas vaginalis	Trichomonas vaginalis	IC50	nan	None	10.1016/j.bmc.2010.01.068
Trypanosoma brucei	Trypanosoma brucei	IC50	nan	None	10.1016/j.bmc.2010.01.068
Trypanosoma brucei brucei	Trypanosoma brucei brucei	IC50	nan	None	10.1016/j.bmc.2010.01.068
Trypanosoma brucei rhodesiense	Trypanosoma brucei rhodesiense	IC50	1230.0	nM	10.6019/CHEMBL3392926
Trypanosoma brucei rhodesiense	Trypanosoma brucei rhodesiense	IC50	nan	None	10.1016/j.bmc.2010.01.068
Trypanosoma cruzi	Trypanosoma cruzi	IC50	10130.0	nM	10.6019/CHEMBL3392926
Trypanosoma cruzi	Trypanosoma cruzi	IC50	nan	None	10.1016/j.bmc.2010.01.068
Trypanosoma cruzi	Trypanothione reductase	IC50	72000.0	nM	10.1021/jm960814j
Trypanosoma cruzi	Trypanothione reductase	Ki	23000.0	nM	10.1021/jm960814j
None	ADMET	Kd	392.0	nM	10.1124/dmd.110.036095
None	ADMET	Log k'	2.58	None	10.1021/jm00135a006
None	ADMET	Log k'	3.076	None	10.1021/jm00135a006
None	ADMET	logP(lung)	1.33	None	10.1016/j.ejmech.2007.04.002
None	ADMET	Papp	0.5	ucm/s	10.1124/dmd.110.034629
None	ADMET	Papp	1.0	ucm/s	10.1124/dmd.110.034629
None	ADMET	Papp	1.1	ucm/s	10.1124/dmd.110.034629
None	ADMET	Papp	1.3	ucm/s	10.1124/dmd.110.034629
None	ADMET	PPB	99.19	%	10.6019/CHEMBL3301361
None	ADMET	PPB	99.3	%	10.6019/CHEMBL3301361
None	ADMET	Ratio	-16.0	None	10.1124/dmd.110.034629
None	ADMET	Ratio	0.9	None	10.1124/dmd.110.034629
None	ADMET	Ratio	1.9	None	10.1124/dmd.110.034629
None	ADMET	Ratio	2.6	None	10.1124/dmd.110.036095
None	ADMET	Ratio	53.0	None	10.1124/dmd.110.034629
None	ADMET	Ratio	144.0	None	10.1124/dmd.110.034629
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	0.0	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	10.1124/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	1.0	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	1.0	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	2.0	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	nan	None	10.2174/1570163043334794
None	Hepatotoxicity	SGOT Increase - Number of Reports	nan	None	10.2174/1570163043334794
None	Hepatotoxicity	SGPT Increase - Activity Score	nan	None	10.2174/1570163043334794
None	Hepatotoxicity	SGPT Increase - Index Value	nan	None	10.2174/1570163043334794
None	Hepatotoxicity	SGPT Increase - Number of Reports	nan	None	10.2174/1570163043334794
None	Molecular identity unknown	Fu	0.0018	None	10.1124/dmd.110.036095
None	Molecular identity unknown	Fu	0.0033	None	10.1124/dmd.110.036095
None	Neutrophil	Activity	0.54	nmol	10.1016/j.bmcl.2006.02.005
None	Neutrophil	Activity	1.23	nmol	10.1016/j.bmcl.2006.02.005
None	Neutrophil	Activity	2.1	nmol	10.1016/j.bmcl.2006.02.005
None	Neutrophil	Activity	3.4	nmol	10.1016/j.bmcl.2006.02.005
None	Neutrophil	Activity	5.48	nmol	10.1016/j.bmcl.2006.02.005
None	Neutrophil	Activity	28.0	nmol	10.1016/j.bmcl.2006.02.005
None	Neutrophil	IC50	2700.0	nM	10.1016/j.bmcl.2006.02.005
None	Neutrophil	IC50	6600.0	nM	10.1016/j.bmcl.2006.02.005
None	Neutrophil	IC50	12700.0	nM	10.1016/j.ejmech.2006.12.009
None	Neutrophil	IC50	13200.0	nM	10.1016/j.ejmech.2006.12.009
None	Neutrophil	Inhibition	1.7	%	10.1016/j.bmcl.2006.02.005
None	Neutrophil	Inhibition	24.2	%	10.1016/j.bmcl.2006.02.005
None	Neutrophil	Inhibition	27.6	%	10.1016/j.bmcl.2006.02.005
None	Neutrophil	Inhibition	55.4	%	10.1016/j.bmcl.2006.02.005
None	Neutrophil	Inhibition	79.5	%	10.1016/j.bmcl.2006.02.005
None	Neutrophil	Inhibition	83.3	%	10.1016/j.bmcl.2006.02.005
None	NON-PROTEIN TARGET	Hepatotoxicity (acute)	0.0	%	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)	0.0	%	10.1016/s0399-8320(04)95062-2
None	NON-PROTEIN TARGET	Hepatotoxicity (moderate)	2.0	None	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	10990.0	nM	10.6019/CHEMBL3392926
None	NON-PROTEIN TARGET	IC50	11900.0	nM	10.1016/j.bmc.2009.07.054
None	NON-PROTEIN TARGET	IC50	12200.0	nM	10.1021/np020135d
None	NON-PROTEIN TARGET	IC50	12500.0	nM	10.1016/j.bmc.2009.07.054
None	NON-PROTEIN TARGET	IC50	13200.0	nM	10.1021/np020135d
None	NON-PROTEIN TARGET	IC50	24540.0	nM	10.6019/CHEMBL3392926
None	NON-PROTEIN TARGET	IC50	nan	None	10.1016/j.bmc.2010.01.068
None	NON-PROTEIN TARGET	MIC	32.0	ug.mL-1	10.1128/aac.00661-08
None	NON-PROTEIN TARGET	MIC	64.0	ug.mL-1	10.1128/aac.00661-08
None	NON-PROTEIN TARGET	MIC	1024.0	ug.mL-1	10.1128/aac.00661-08
None	NON-PROTEIN TARGET	Potency	1.1	nM	None
None	NON-PROTEIN TARGET	Potency	10.6	nM	None
None	NON-PROTEIN TARGET	Potency	84.1	nM	None
None	NON-PROTEIN TARGET	Potency	472.8	nM	None
None	No relevant target	LogD	1.775	None	10.1021/jm00135a006
None	No relevant target	LogD	1.96	None	10.1021/jm00135a006
None	No relevant target	LogD	8.1	None	10.1021/jm00135a006
None	No relevant target	LogD7.4	4.31	None	10.6019/CHEMBL3301361
None	No relevant target	LogP	5.03	None	10.1021/jm0611105
None	No relevant target	LogP	5.03	None	10.1021/jm070524a
None	No relevant target	Log S	-4.52	None	10.1016/s0960-894x(00)00172-4
None	No relevant target	pKa	3.9	None	10.1016/j.ejmech.2016.03.045
None	No relevant target	pKa	3.9	None	10.1021/jm00143a016
None	No relevant target	pKa	4.04	None	10.1021/jm020941h
None	No relevant target	pKa	7.61	None	10.1021/jm020941h
None	No relevant target	pKa	7.81	None	10.1021/jm020941h
None	No relevant target	pKa	8.08	None	10.1021/jm070524a
None	No relevant target	pKa	8.1	None	10.1021/jm00143a016
None	No relevant target	pKa	8.1	None	10.1021/jm00213a022
None	No relevant target	pKa	8.1	None	10.1021/jm020941h
None	No relevant target	Rm	3.55	None	10.1021/jm00213a022
None	NSC	Activity	nan	None	10.1016/j.ejmech.2018.03.055
None	NSC	Efficacy	21.0	%	10.1016/j.ejmech.2018.03.055
None	NSC	IC50	10100.0	nM	10.1016/j.ejmech.2018.03.055
None	Nucleic Acid	Kd	1700.0	nM	10.1021/jm2007694
None	Nucleic Acid	Kd	2000.0	nM	10.1021/jm2007694
None	Nucleic Acid	Kd	2190.0	nM	10.1021/jm2007694
None	Unchecked	Activity	1.69	None	10.1021/jm00135a006
None	Unchecked	EC50	1340.0	nM	10.1016/j.ejmech.2018.12.033
None	Unchecked	EC50	1850.0	nM	10.1016/j.ejmech.2018.12.033
None	Unchecked	EC50	5800.0	nM	10.1016/j.ejmech.2016.03.045
None	Unchecked	Efficacy	85.0	%	10.1016/j.ejmech.2018.03.055
None	Unchecked	Hepatotoxicity (acute)	5.0	None	10.1016/s0399-8320(04)95062-2
None	Unchecked	Hepatotoxicity (association with vascular disease)	0.0	None	10.1016/s0399-8320(04)95062-2
None	Unchecked	Hepatotoxicity (choleostasis)	4.0	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)	1.0	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)	0.0	None	10.1016/s0399-8320(04)95062-2
None	Unchecked	Hepatotoxicity (malignant tumour)	0.0	None	10.1016/s0399-8320(04)95062-2
None	Unchecked	Hepatotoxicity (severe hepatitis)	0.0	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	1140.0	nM	10.1016/j.ejmech.2016.03.045
None	Unchecked	IC50	10200.0	nM	10.1016/j.ejmech.2018.03.055
None	Unchecked	IC50	12000.0	nM	10.1016/j.bmc.2014.07.050
None	Unchecked	IC50	45000.0	nM	10.1021/acs.jmedchem.9b01509
None	Unchecked	IC50	50000.0	nM	10.1016/j.bmcl.2018.05.048
None	Unchecked	IC50	60070.0	nM	10.1016/j.bmc.2014.07.050
None	Unchecked	IC50	500000.0	nM	10.1016/s0960-894x(98)00468-5
None	Unchecked	IC50	nan	None	10.1016/j.bmcl.2018.05.048
None	Unchecked	IC50	nan	None	None
None	Unchecked	INH	9.8	uM	10.1128/aac.00956-08
None	Unchecked	INH	100.0	uM	10.1016/j.bmc.2014.07.050
None	Unchecked	Inhibition	nan	%	10.1016/j.bmc.2015.07.007
None	Unchecked	Kd	500.0	nM	10.1021/jm200167g
None	Unchecked	Kd	800.0	nM	10.1021/jm200167g
None	Unchecked	Kd	1000.0	nM	10.1021/jm200167g
None	Unchecked	Kd	2100.0	nM	10.1021/jm200167g
None	Unchecked	Kd	5700.0	nM	10.1021/jm200167g
None	Unchecked	Ki	24.2	nM	10.1021/jm200167g
None	Unchecked	Ki	nan	None	None
None	Unchecked	Log K	3.91	None	10.1021/jm00135a006
None	Unchecked	Potency	3162.3	nM	None
None	Unchecked	Potency	6510.4	nM	None
None	Unchecked	Potency	7079.5	nM	None
None	Unchecked	Potency	7943.3	nM	None
None	Unchecked	Potency	9200.0	nM	None
None	Unchecked	Potency	11220.2	nM	None
None	Unchecked	Potency	12589.3	nM	None
None	Unchecked	Potency	14125.4	nM	None
None	Unchecked	Potency	15848.9	nM	None
None	Unchecked	Potency	22387.2	nM	None
None	Unchecked	Potency	22793.6	nM	None
None	Unchecked	Potency	28183.8	nM	None
None	Unchecked	Potency	29092.9	nM	None
None	Unchecked	Potency	35481.3	nM	None
None	Unchecked	Potency	44668.4	nM	None
None	Unchecked	Ratio Ki	52.0	None	10.1016/j.bmc.2012.10.038

Metabolism Information

AKRT ID	Reaction	Reaction Link ID
AKRT010569	CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1.O=C(O)[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O>>C[N+]1([C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1	enzymemap_34720