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Compound Detail

CHEMBL2058429

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C/N=C1\N(C)C(=O)/C(=C\c2c[nH]c3c(Br)cccc23)N1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2058429
Phase Preclinical
Structure Type MOL
InChI Key QARBEZKONJGYPQ-ZLJHMRGVSA-N
7
Targets
7
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

347.2
MW (Da)
2.66
ALogP
2
HBA
1
HBD
51.7
PSA (Ų)
0.81
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 C15H15BrN4O
MW 347.22
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness 0.19

Activity Summary

Ki 5 meas. best 6.01
IC50 2 meas. best 6.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 6.82 6.82 153.0 1
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 6.01 6.01 965.0 1
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 5.55 5.55 2817.0 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 5.19 5.19 6470.0 1
5-hydroxytryptamine receptor 5A
CHEMBL3426
 Ki 5.16 5.16 6913.0 1
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 5.14 5.14 7300.0 1
5-hydroxytryptamine receptor 1D
CHEMBL1983
 Ki 5.05 5.05 8867.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] A IC50 = 153.0 nM 6.82 Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated... 22781190
5-hydroxytryptamine receptor 2B Ki = 965.0 nM 6.01 Displacement of [3H]LSD from human recombinant 5HT2B receptor stably expressed i... 24084296
Amine oxidase [flavin-containing] B IC50 = 2817.0 nM 5.55 Inhibition of human recombinant MAO-B using kynuramine as substrate preincubated... 22781190
5-hydroxytryptamine receptor 2C Ki = 6470.0 nM 5.19 Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed ... 24084296
5-hydroxytryptamine receptor 5A Ki = 6913.0 nM 5.16 Displacement of [3H]LSD from human recombinant 5HT5A receptor expressed in Flp-I... 24084296
5-hydroxytryptamine receptor 6 Ki = 7300.0 nM 5.14 Displacement of [3H]LSD from human recombinant 5HT6 receptor stably expressed in... 24084296
5-hydroxytryptamine receptor 1D Ki = 8867.0 nM 5.05 Displacement of [3H]5-CT from human recombinant 5HT1D receptor expressed in HEKT... 24084296

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 1B 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 1D 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 5A 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