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Compound Detail

CHEMBL2058416

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C/N=C1\NC(=O)/C(=C\c2c[nH]c3ccc(Br)cc23)N1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2058416
Phase Preclinical
Structure Type MOL
InChI Key WNMPRXNFNSOTPV-LFYBBSHMSA-N
7
Targets
7
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

333.2
MW (Da)
2.32
ALogP
2
HBA
2
HBD
60.5
PSA (Ų)
0.79
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H13BrN4O
MW 333.19
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 0.05

Activity Summary

Ki 5 meas. best 6.05
IC50 2 meas. best 6.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 6.58 6.58 263.0 1
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 6.05 6.05 883.0 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 5.97 5.97 1078.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 5.58 5.58 2624.0 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 5.39 5.39 4114.0 1
5-hydroxytryptamine receptor 3A
CHEMBL1899
 Ki 5.21 5.21 6178.0 1
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 4.93 4.93 11633.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] A IC50 = 263.0 nM 6.58 Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated... 22781190
5-hydroxytryptamine receptor 2B Ki = 883.0 nM 6.05 Displacement of [3H]LSD from human recombinant 5HT2B receptor stably expressed i... 24084296
5-hydroxytryptamine receptor 2C Ki = 1078.0 nM 5.97 Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed ... 24084296
5-hydroxytryptamine receptor 1A Ki = 2624.0 nM 5.58 Displacement of [3H]way100635 from human recombinant 5HT1A receptor stably expre... 24084296
5-hydroxytryptamine receptor 7 Ki = 4114.0 nM 5.39 Displacement of [3H]LSD from human recombinant 5HT7 receptor stably expressed in... 24084296
5-hydroxytryptamine receptor 3A Ki = 6178.0 nM 5.21 Displacement of [3H]GR65630 from human recombinant 5HT3 receptor expressed in HE... 24084296
Amine oxidase [flavin-containing] B IC50 = 11633.0 nM 4.93 Inhibition of human recombinant MAO-B using kynuramine as substrate preincubated... 22781190

Literature References

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 3A 1
24084296 10.1016/j.bmc.2013.09.011 5-hydroxytryptamine receptor 7 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 2C 1
24084296 10.1016/j.bmc.2013.09.011 5-hydroxytryptamine receptor 2B 1

Data from ChEMBL 36 via Core Engine