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Compound Detail

CHEMBL2058419

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CN1C(=N)N(C)/C(=C/c2c[nH]c3cccc(Br)c23)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2058419
Phase Preclinical
Structure Type MOL
InChI Key IQJBDRJDMXGXFH-OSNXYGPASA-N
8
Targets
8
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

333.2
MW (Da)
2.61
ALogP
2
HBA
2
HBD
63.2
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 0.36

Activity Summary

Ki 6 meas. best 6.5
IC50 2 meas. best 5.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.5 6.5 315.0 1
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 6.23 6.23 589.0 1
5-hydroxytryptamine receptor 3A
CHEMBL1899
 Ki 6.18 6.18 656.0 1
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 5.68 5.68 2067.0 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 5.56 5.56 2762.0 1
5-hydroxytryptamine receptor 1D
CHEMBL1983
 Ki 5.17 5.17 6835.0 1
5-hydroxytryptamine receptor 5A
CHEMBL3426
 Ki 5.11 5.11 7828.0 1
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 4.29 4.29 51167.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 315.0 nM 6.5 Displacement of [3H]way100635 from human recombinant 5HT1A receptor stably expre... 24084296
5-hydroxytryptamine receptor 2B Ki = 589.0 nM 6.23 Displacement of [3H]LSD from human recombinant 5HT2B receptor stably expressed i... 24084296
5-hydroxytryptamine receptor 3A Ki = 656.0 nM 6.18 Displacement of [3H]GR65630 from human recombinant 5HT3 receptor expressed in HE... 24084296
Amine oxidase [flavin-containing] A IC50 = 2067.0 nM 5.68 Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated... 22781190
5-hydroxytryptamine receptor 2C Ki = 2762.0 nM 5.56 Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed ... 24084296
5-hydroxytryptamine receptor 1D Ki = 6835.0 nM 5.17 Displacement of [3H]5-CT from human recombinant 5HT1D receptor expressed in HEKT... 24084296
5-hydroxytryptamine receptor 5A Ki = 7828.0 nM 5.11 Displacement of [3H]LSD from human recombinant 5HT5A receptor expressed in Flp-I... 24084296
Amine oxidase [flavin-containing] B IC50 = 51167.0 nM 4.29 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 2A 1
24084296 10.1016/j.bmc.2013.09.011 5-hydroxytryptamine receptor 1E 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 5A 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 2C 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 2B 1
24084296 10.1016/j.bmc.2013.09.011 5-hydroxytryptamine receptor 1A 1

Data from ChEMBL 36 via Core Engine