Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL1170237

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CN1C(=N)N(C)/C(=C/c2c[nH]c3ccc(Br)cc23)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1170237
Phase Preclinical
Structure Type MOL
InChI Key DICVBGGIAAPPNV-ZSUDRMHPSA-N
7
Targets
7
Activities
2
Assay Types
0
PK Parameters
11
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 0.17

Activity Summary

Ki 5 meas. best 6.28
IC50 2 meas. best 6.63

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 6.63 6.63 236.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.28 6.28 527.0 1
5-hydroxytryptamine receptor 3A
CHEMBL1899
 Ki 6.0 6.0 1000.0 1
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 5.9 5.9 1248.0 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 5.9 5.9 1265.0 1
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 5.57 5.57 2700.0 1
5-hydroxytryptamine receptor 5A
CHEMBL3426
 Ki 5.17 5.17 6725.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] A IC50 = 236.0 nM 6.63 Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated... 22781190
5-hydroxytryptamine receptor 1A Ki = 527.0 nM 6.28 Displacement of [3H]way100635 from human recombinant 5HT1A receptor stably expre... 24084296
5-hydroxytryptamine receptor 3A Ki = 1000.0 nM 6.0 Displacement of [3H]GR65630 from human recombinant 5HT3 receptor expressed in HE... 24084296
5-hydroxytryptamine receptor 2C Ki = 1265.0 nM 5.9 Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed ... 24084296
5-hydroxytryptamine receptor 2B Ki = 1248.0 nM 5.9 Displacement of [3H]LSD from human recombinant 5HT2B receptor stably expressed i... 24084296
Amine oxidase [flavin-containing] B IC50 = 2700.0 nM 5.57 Inhibition of human recombinant MAO-B using kynuramine as substrate preincubated... 22781190
5-hydroxytryptamine receptor 5A Ki = 6725.0 nM 5.17 Displacement of [3H]LSD from human recombinant 5HT5A receptor expressed in Flp-I... 24084296

Literature References

PubMed DOI Target Context # Activities
20570529 10.1016/j.bmc.2010.05.017 5-hydroxytryptamine receptor 2C 1
20570529 10.1016/j.bmc.2010.05.017 5-hydroxytryptamine receptor 2A 1
20570529 10.1016/j.bmc.2010.05.017 5-hydroxytryptamine receptor 1A 1
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 2C 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 3A 1
24084296 10.1016/j.bmc.2013.09.011 5-hydroxytryptamine receptor 1A 1

Data from ChEMBL 36 via Core Engine