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Compound Detail

CHEMBL2058415

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C/N=C1\NC(=O)/C(=C\c2c[nH]c3cccc(Br)c23)N1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2058415
Phase Preclinical
Structure Type MOL
InChI Key GBAMAYLRKACPQW-IZZDOVSWSA-N
9
Targets
9
Activities
2
Assay Types
0
PK Parameters
12
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 0.25

Activity Summary

Ki 7 meas. best 7.0
IC50 2 meas. best 5.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 7.0 7.0 99.0 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 6.5 6.5 320.0 1
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 6.18 6.18 662.0 1
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 5.85 5.85 1409.0 1
5-hydroxytryptamine receptor 5A
CHEMBL3426
 Ki 5.84 5.84 1454.0 1
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 5.59 5.59 2583.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 5.34 5.34 4608.0 1
5-hydroxytryptamine receptor 3A
CHEMBL1899
 Ki 5.23 5.23 5916.0 1
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 4.58 4.58 26333.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2B Ki = 99.0 nM 7.0 Displacement of [3H]LSD from human recombinant 5HT2B receptor stably expressed i... 24084296
5-hydroxytryptamine receptor 2C Ki = 320.0 nM 6.5 Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed ... 24084296
5-hydroxytryptamine receptor 2A Ki = 662.0 nM 6.18 Displacement of [3H]ketanserin from rat 5HT2A receptor stably expressed in 3T3 c... 24084296
5-hydroxytryptamine receptor 6 Ki = 1409.0 nM 5.85 Displacement of [3H]LSD from human recombinant 5HT6 receptor stably expressed in... 24084296
5-hydroxytryptamine receptor 5A Ki = 1454.0 nM 5.84 Displacement of [3H]LSD from human recombinant 5HT5A receptor expressed in Flp-I... 24084296
Amine oxidase [flavin-containing] A IC50 = 2583.0 nM 5.59 Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated... 22781190
5-hydroxytryptamine receptor 1A Ki = 4608.0 nM 5.34 Displacement of [3H]way100635 from human recombinant 5HT1A receptor stably expre... 24084296
5-hydroxytryptamine receptor 3A Ki = 5916.0 nM 5.23 Displacement of [3H]GR65630 from human recombinant 5HT3 receptor expressed in HE... 24084296
Amine oxidase [flavin-containing] B IC50 = 26333.0 nM 4.58 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 1D 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 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 5A 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 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