Molecule

Dubamine

AlkaPlorer ID: AK027867

Synonym: '', 'MLS001048989', 'SMR000387040', 'Dubamine'

IUPAC Name: 2-(1,3-benzodioxol-5-yl)quinoline

Structure

SMILES: C1=CC2=CC=C(C3=CC=C4OCOC4=C3)N=C2C=C1

InChI: InChI=1S/C16H11NO2/c1-2-4-13-11(3-1)5-7-14(17-13)12-6-8-15-16(9-12)19-10-18-15/h1-9H,10H2

InChIKey: VQHLFUQPZRTKIV-UHFFFAOYSA-N

Reference

Alkaloids ofHaplophyllum dubium

PubChem CID: 360322

CAS: 6808-65-7

LOTUS: LTS0254456

SuperNatural Ⅲ: SN0397211

COCONUT: CNP0330210

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain

Properties Information

Molecule Weight: 249.26899999999995

TPSA？: 31.35

MolLogP？: 3.6305000000000014

Number of H-Donors: 0

Number of H-Acceptors: 3

RingCount: 4

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Aspergillus flavus	Aspergillus flavus	MIC	250.0	ug.mL-1	10.1016/j.bmc.2008.07.079
Aspergillus fumigatus	Aspergillus fumigatus	MIC	250.0	ug.mL-1	10.1016/j.bmc.2008.07.079
Aspergillus niger	Aspergillus niger	MIC	250.0	ug.mL-1	10.1016/j.bmc.2008.07.079
Candida albicans	Candida albicans	MIC	250.0	ug.mL-1	10.1016/j.bmc.2008.07.079
Cryptococcus neoformans	Cryptococcus neoformans	MIC	250.0	ug.mL-1	10.1016/j.bmc.2008.07.079
Equus caballus	Ferritin light chain	Potency	17782.8	nM	None
Homo sapiens	786-0	GI50	76736.15	nM	None
Homo sapiens	A549	GI50	49203.95	nM	None
Homo sapiens	ACHN	GI50	26485.0	nM	None
Homo sapiens	Aldehyde dehydrogenase 1A1	Potency	39810.7	nM	None
Homo sapiens	ATPase family AAA domain-containing protein 5	Potency	2591.8	nM	None
Homo sapiens	ATPase family AAA domain-containing protein 5	Potency	4107.8	nM	None
Homo sapiens	Breast cancer type 1 susceptibility protein	Potency	1584.9	nM	None
Homo sapiens	Bromodomain adjacent to zinc finger domain protein 2B	Potency	56234.1	nM	None
Homo sapiens	CAKI-1	GI50	28773.98	nM	None
Homo sapiens	Cellular tumor antigen p53	Potency	6309.6	nM	None
Homo sapiens	Chromobox protein homolog 1	Potency	89125.1	nM	None
Homo sapiens	COLO 205	GI50	74644.88	nM	None
Homo sapiens	DLD-1	GI50	35237.09	nM	None
Homo sapiens	DMS-114	GI50	23388.37	nM	None
Homo sapiens	DMS-273	GI50	26242.19	nM	None
Homo sapiens	EKVX	GI50	24888.57	nM	None
Homo sapiens	Guanine nucleotide-binding protein G(s), subunit alpha	Potency	50118.7	nM	None
Homo sapiens	HCC 2998	GI50	38282.47	nM	None
Homo sapiens	HepG2	Potency	35481.3	nM	None
Homo sapiens	Histone-lysine N-methyltransferase, H3 lysine-9 specific 3	Potency	56234.1	nM	None
Homo sapiens	HL-60	GI50	29107.17	nM	None
Homo sapiens	HOP-18	GI50	365.59	nM	None
Homo sapiens	HOP-62	GI50	21978.6	nM	None
Homo sapiens	HOP-92	GI50	2798.98	nM	None
Homo sapiens	HT-29	GI50	24660.39	nM	None
Homo sapiens	KM12	GI50	24717.24	nM	None
Homo sapiens	KM-20L2	GI50	39627.8	nM	None
Homo sapiens	Lethal(3)malignant brain tumor-like protein 1	Potency	25118.9	nM	None
Homo sapiens	LOX IMVI	GI50	26061.54	nM	None
Homo sapiens	LXFL 529	GI50	22490.55	nM	None
Homo sapiens	Lysine-specific demethylase 4A	Potency	50118.7	nM	None
Homo sapiens	Lysine-specific demethylase 4D-like	Potency	28183.8	nM	None
Homo sapiens	M14	GI50	54200.09	nM	None
Homo sapiens	M19-MEL	GI50	43451.02	nM	None
Homo sapiens	Malme-3M	GI50	17988.71	nM	None
Homo sapiens	microRNA 21	Potency	521.2	nM	None
Homo sapiens	Microtubule-associated protein tau	Potency	2818.4	nM	None
Homo sapiens	NCI-H226	GI50	21627.19	nM	None
Homo sapiens	NCI-H23	GI50	47097.73	nM	None
Homo sapiens	NCI-H322M	GI50	55847.02	nM	None
Homo sapiens	NCI-H460	GI50	34514.37	nM	None
Homo sapiens	NCI-H522	GI50	31841.98	nM	None
Homo sapiens	Niemann-Pick C1 protein	Potency	562.3	nM	None
Homo sapiens	Nuclear factor erythroid 2-related factor 2	Potency	7307.8	nM	None
Homo sapiens	Nuclear factor NF-kappa-B complex	EC50	16743.0	nM	None
Homo sapiens	OVCAR-3	GI50	26424.09	nM	None
Homo sapiens	OVCAR-4	GI50	24831.33	nM	None
Homo sapiens	OVCAR-5	GI50	48528.85	nM	None
Homo sapiens	OVCAR-8	GI50	43451.02	nM	None
Homo sapiens	Parathyroid hormone receptor	Potency	35481.3	nM	None
Homo sapiens	Prelamin-A/C	Potency	1122.0	nM	None
Homo sapiens	Ras-related protein Rab-9A	Potency	316.2	nM	None
Homo sapiens	RXF 393	GI50	15240.53	nM	None
Homo sapiens	SF-268	GI50	37670.38	nM	None
Homo sapiens	SF-295	GI50	46665.94	nM	None
Homo sapiens	SF-539	GI50	56885.29	nM	None
Homo sapiens	SK-MEL-2	GI50	41304.75	nM	None
Homo sapiens	SK-MEL-28	GI50	100000.0	nM	None
Homo sapiens	SN12C	GI50	43151.91	nM	None
Homo sapiens	SNB-19	GI50	73451.39	nM	None
Homo sapiens	SNB-75	GI50	22542.39	nM	None
Homo sapiens	SNB-78	GI50	77624.71	nM	None
Homo sapiens	SR	GI50	16749.43	nM	None
Homo sapiens	Survival motor neuron protein	Potency	12589.3	nM	None
Homo sapiens	SW-620	GI50	77624.71	nM	None
Homo sapiens	TK-10	GI50	63973.48	nM	None
Homo sapiens	Tyrosyl-DNA phosphodiesterase 1	Potency	29092.9	nM	None
Homo sapiens	U-251	GI50	53579.67	nM	None
Homo sapiens	UACC-257	GI50	15559.66	nM	None
Homo sapiens	UO-31	GI50	20044.72	nM	None
Leishmania braziliensis	Leishmania braziliensis	EC50	6600.0	nM	10.1016/j.bmc.2013.04.063
Leishmania braziliensis	Leishmania braziliensis	IC50	50000.0	nM	10.1016/j.bmc.2013.04.063
Leishmania mexicana	Pyruvate kinase	Potency	15848.9	nM	None
Mus musculus	Nuclear receptor ROR-gamma	Potency	501.2	nM	None
Mus musculus	Nuclear receptor ROR-gamma	Potency	35481.3	nM	None
Nannizzia gypsea	Nannizzia gypsea	MIC	250.0	ug.mL-1	10.1016/j.bmc.2008.07.079
Photinus pyralis	Luciferin 4-monooxygenase	Potency	952.8	nM	None
Plasmodium falciparum	Plasmodium falciparum	Potency	2332.3	nM	None
Plasmodium falciparum	Plasmodium falciparum	Potency	11689.1	nM	None
Rattus norvegicus	Thioredoxin reductase 1, cytoplasmic	Potency	31622.8	nM	None
Saccharomyces cerevisiae	Saccharomyces cerevisiae	MIC	250.0	ug.mL-1	10.1016/j.bmc.2008.07.079
Trichophyton mentagrophytes	Trichophyton mentagrophytes	MIC	250.0	ug.mL-1	10.1016/j.bmc.2008.07.079
Trichophyton rubrum	Trichophyton rubrum	MIC	250.0	ug.mL-1	10.1016/j.bmc.2008.07.079
None	ADMET	IC50	nan	None	10.1016/j.bmc.2013.04.063
None	Unchecked	Potency	1412.5	nM	None
None	Unchecked	Potency	2909.3	nM	None
None	Unchecked	Potency	6309.6	nM	None