Compound Detail

CHEMBL2058426

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C/N=C1\N(C)C(=O)/C(=C\c2c[nH]c3cccc(Br)c23)N1C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2058426
Phase	Preclinical
Structure Type	MOL
InChI Key	ORMRVPRSUUACQQ-ZLJHMRGVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

347.2

MW (Da)

2.66

ALogP

HBA

HBD

51.7

PSA (Å²)

0.81

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 7 meas. best 6.23

IC50 2 meas. best 6.21

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 3A CHEMBL1899	Ki	6.23	6.23	591.0	1
Amine oxidase [flavin-containing] A CHEMBL1951	IC50	6.21	6.21	623.0	1
5-hydroxytryptamine receptor 2B CHEMBL1833	Ki	6.05	6.05	897.0	1
5-hydroxytryptamine receptor 2C CHEMBL225	Ki	5.73	5.73	1856.0	1
5-hydroxytryptamine receptor 1D CHEMBL1983	Ki	5.59	5.59	2552.0	1
5-hydroxytryptamine receptor 5A CHEMBL3426	Ki	5.29	5.29	5080.0	1
Amine oxidase [flavin-containing] B CHEMBL2039	IC50	5.28	5.28	5217.0	1
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	5.16	5.16	6927.0	1
5-hydroxytryptamine receptor 6 CHEMBL3371	Ki	5.12	5.12	7523.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 3A	Ki	=	591.0	nM	6.23	Displacement of [3H]GR65630 from human recombinant 5HT3 receptor expressed in HE...	24084296
Amine oxidase [flavin-containing] A	IC50	=	623.0	nM	6.21	Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated...	22781190
5-hydroxytryptamine receptor 2B	Ki	=	897.0	nM	6.05	Displacement of [3H]LSD from human recombinant 5HT2B receptor stably expressed i...	24084296
5-hydroxytryptamine receptor 2C	Ki	=	1856.0	nM	5.73	Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed ...	24084296
5-hydroxytryptamine receptor 1D	Ki	=	2552.0	nM	5.59	Displacement of [3H]5-CT from human recombinant 5HT1D receptor expressed in HEKT...	24084296
5-hydroxytryptamine receptor 5A	Ki	=	5080.0	nM	5.29	Displacement of [3H]LSD from human recombinant 5HT5A receptor expressed in Flp-I...	24084296
Amine oxidase [flavin-containing] B	IC50	=	5217.0	nM	5.28	Inhibition of human recombinant MAO-B using kynuramine as substrate preincubated...	22781190
5-hydroxytryptamine receptor 1A	Ki	=	6927.0	nM	5.16	Displacement of [3H]way100635 from human recombinant 5HT1A receptor stably expre...	24084296
5-hydroxytryptamine receptor 6	Ki	=	7523.0	nM	5.12	Displacement of [3H]LSD from human recombinant 5HT6 receptor stably expressed in...	24084296

PubMed	DOI	Target Context	# Activities
22781190	10.1016/j.bmcl.2012.06.058	Unchecked	1
22781190	10.1016/j.bmcl.2012.06.058	Amine oxidase [flavin-containing] B	1
22781190	10.1016/j.bmcl.2012.06.058	Amine oxidase [flavin-containing] A	1
24084296	10.1016/j.bmc.2013.09.011	5-hydroxytryptamine receptor 2A	1
24084296	10.1016/j.bmc.2013.09.011	5-hydroxytryptamine receptor 1E	1
24084296	10.1016/j.bmc.2013.09.011	5-hydroxytryptamine receptor 6	1
24084296	10.1016/j.bmc.2013.09.011	5-hydroxytryptamine receptor 1A	1
24084296	10.1016/j.bmc.2013.09.011	5-hydroxytryptamine receptor 5A	1
24084296	10.1016/j.bmc.2013.09.011	5-hydroxytryptamine receptor 1D	1
24084296	10.1016/j.bmc.2013.09.011	5-hydroxytryptamine receptor 2C	1
24084296	10.1016/j.bmc.2013.09.011	5-hydroxytryptamine receptor 2B	1
24084296	10.1016/j.bmc.2013.09.011	5-hydroxytryptamine receptor 3A	1

Data from ChEMBL 36 via Core Engine