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Compound Detail

CHEMBL2058427

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

Basic Information

ChEMBL ID CHEMBL2058427
Phase Preclinical
Structure Type MOL
InChI Key ZBFOHUZFNZHQKR-QYRFSWOLSA-N
8
Targets
8
Activities
2
Assay Types
0
PK Parameters
9
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 0.11

Activity Summary

Ki 6 meas. best 5.79
IC50 2 meas. best 7.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 7.07 7.07 85.0 1
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 6.43 6.43 370.0 1
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 5.79 5.79 1620.0 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 5.61 5.61 2430.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 5.6 5.6 2513.0 1
5-hydroxytryptamine receptor 3A
CHEMBL1899
 Ki 5.58 5.58 2624.0 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 5.27 5.27 5367.0 1
5-hydroxytryptamine receptor 5A
CHEMBL3426
 Ki 5.04 5.04 9118.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] A IC50 = 85.0 nM 7.07 Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated... 22781190
Amine oxidase [flavin-containing] B IC50 = 370.0 nM 6.43 Inhibition of human recombinant MAO-B using kynuramine as substrate preincubated... 22781190
5-hydroxytryptamine receptor 2B Ki = 1620.0 nM 5.79 Displacement of [3H]LSD from human recombinant 5HT2B receptor stably expressed i... 24084296
5-hydroxytryptamine receptor 2C Ki = 2430.0 nM 5.61 Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed ... 24084296
5-hydroxytryptamine receptor 1A Ki = 2513.0 nM 5.6 Displacement of [3H]way100635 from human recombinant 5HT1A receptor stably expre... 24084296
5-hydroxytryptamine receptor 3A Ki = 2624.0 nM 5.58 Displacement of [3H]GR65630 from human recombinant 5HT3 receptor expressed in HE... 24084296
5-hydroxytryptamine receptor 7 Ki = 5367.0 nM 5.27 Displacement of [3H]LSD from human recombinant 5HT7 receptor stably expressed in... 24084296
5-hydroxytryptamine receptor 5A Ki = 9118.0 nM 5.04 Displacement of [3H]LSD from human recombinant 5HT5A receptor expressed in Flp-I... 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 5A 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 3A 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