Molecule

ethyl 9H-pyrido[3,4-b]indole-3-carboxylate

AlkaPlorer ID: AK032728

Synonym: None

IUPAC Name: ethyl 9H-pyrido[3,4-b]indole-3-carboxylate

SMILES: CCOC(=O)C1=CC2=C(C=N1)NC1=CC=CC=C12

InChI: InChI=1S/C14H12N2O2/c1-2-18-14(17)12-7-10-9-5-3-4-6-11(9)16-13(10)8-15-12/h3-8,16H,2H2,1H3

InChIKey: KOVRZNUMIKACTB-UHFFFAOYSA-N

PubChem CID: 105078

CAS: 74214-62-3

LOTUS: LTS0015066

COCONUT: CNP0326787

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Picrasma quassioides	Picrasma	Simaroubaceae	Sapindales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Molecule Weight: 240.26200000000003

TPSA？: 54.98

MolLogP？: 2.892800000000001

Number of H-Donors: 1

Number of H-Acceptors: 3

RingCount: 3

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	A498	IC50	100000.0	nM	10.1016/j.bmcl.2015.07.058
Homo sapiens	COLO 205	IC50	100000.0	nM	10.1016/j.bmcl.2015.07.058
Homo sapiens	Detroit 551	IC50	100000.0	nM	10.1016/j.bmcl.2015.07.058
Homo sapiens	GABA-A receptor; anion channel	IC50	1.0	nM	10.1021/acs.jmedchem.0c01887
Homo sapiens	GABA receptor alpha-1 subunit	Ki	1.0	nM	10.1021/acs.jmedchem.0c01887
Homo sapiens	GABA receptor alpha-2 subunit	Ki	5.0	nM	10.1021/acs.jmedchem.0c01887
Homo sapiens	GABA receptor alpha-3 subunit	Ki	6.0	nM	10.1021/acs.jmedchem.0c01887
Homo sapiens	GABA receptor alpha-4 subunit	Ki	1000.0	nM	10.1021/acs.jmedchem.0c01887
Homo sapiens	GABA receptor alpha-5 subunit	Ki	27.0	nM	10.1021/acs.jmedchem.0c01887
Homo sapiens	GABA receptor alpha-6 subunit	Ki	2700.0	nM	10.1021/acs.jmedchem.0c01887
Homo sapiens	HL-60	IC50	100000.0	nM	10.1016/j.bmcl.2015.07.058
Homo sapiens	Phosphodiesterase 5A	IC50	794.33	nM	10.1021/acs.jmedchem.8b00180
Homo sapiens	SK-OV-3	IC50	100000.0	nM	10.1016/j.bmcl.2015.07.058
None	NON-PROTEIN TARGET	IC50	100000.0	nM	10.1016/j.bmcl.2015.07.058
None	Unchecked	Activity	nan	None	10.1021/acs.jmedchem.6b00034
None	Unchecked	IC50	5.012	nM	10.1007/s00044-008-9111-6