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Compound Detail

CHEMBL5438584

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O=C(/C=C/c1ccc(Br)cc1)N1CCN(C(=O)c2ccc3[nH]ccc3c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5438584
Phase Preclinical
Structure Type MOL
InChI Key KOJFATFPTPICAP-FPYGCLRLSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

438.3
MW (Da)
3.93
ALogP
2
HBA
1
HBD
56.4
PSA (Ų)
0.63
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H20BrN3O2
MW 438.33
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.79

Activity Summary

IC50 1 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
G-protein coupled receptor 183
CHEMBL3259470
 IC50 7.22 7.22 60.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
G-protein coupled receptor 183 IC50 = 60.5 nM 7.22 Antagonist activity at human GPR183 expressed in CHO-K1 cells co-expressing Gqi5... 38047891

Literature References

PubMed DOI Target Context # Activities
38047891 10.1021/acs.jmedchem.3c01364 G-protein coupled receptor 183 1

Data from ChEMBL 36 via Core Engine