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Compound Detail

CHEMBL2058703

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C/N=C1\NC(=O)/C(=C/c2c[nH]c3cccc(Br)c23)N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2058703
Phase Preclinical
Structure Type MOL
InChI Key VRBLZQPTWBRDKL-YHYXMXQVSA-N
8
Targets
8
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

319.2
MW (Da)
1.98
ALogP
2
HBA
3
HBD
69.3
PSA (Ų)
0.70
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 C13H11BrN4O
MW 319.16
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -0.08

Activity Summary

Ki 6 meas. best 7.3
IC50 2 meas. best 5.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 7.3 7.3 50.0 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 7.1 7.1 80.0 1
5-hydroxytryptamine receptor 4
CHEMBL1875
 Ki 6.33 6.33 472.0 1
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 6.33 6.33 470.0 1
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 5.75 5.75 1800.0 1
5-hydroxytryptamine receptor 5A
CHEMBL3426
 Ki 5.47 5.47 3372.0 1
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 5.43 5.43 3733.0 1
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 5.15 5.15 7033.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2B Ki = 50.0 nM 7.3 Displacement of [3H]LSD from human recombinant 5HT2B receptor stably expressed i... 24084296
5-hydroxytryptamine receptor 2C Ki = 80.0 nM 7.1 Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed ... 24084296
5-hydroxytryptamine receptor 4 Ki = 472.0 nM 6.33 Displacement of [3H]GR113808 from human recombinant 5HT4 receptor 24084296
5-hydroxytryptamine receptor 2A Ki = 470.0 nM 6.33 Displacement of [3H]ketanserin from rat 5HT2A receptor stably expressed in 3T3 c... 24084296
Amine oxidase [flavin-containing] A IC50 = 1800.0 nM 5.75 Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated... 22781190
5-hydroxytryptamine receptor 5A Ki = 3372.0 nM 5.47 Displacement of [3H]LSD from human recombinant 5HT5A receptor expressed in Flp-I... 24084296
5-hydroxytryptamine receptor 6 Ki = 3733.0 nM 5.43 Displacement of [3H]LSD from human recombinant 5HT6 receptor stably expressed in... 24084296
Amine oxidase [flavin-containing] B IC50 = 7033.0 nM 5.15 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 Amine oxidase [flavin-containing] B 1
22781190 10.1016/j.bmcl.2012.06.058 Amine oxidase [flavin-containing] A 1
22781190 10.1016/j.bmcl.2012.06.058 Unchecked 1
24084296 10.1016/j.bmc.2013.09.011 5-hydroxytryptamine receptor 4 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 2A 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