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Compound Detail

CHEMBL5402708

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COc1ccc(C(=O)N2CCN(C(=O)CCc3ccc(Br)cc3)CC2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5402708
Phase Preclinical
Structure Type MOL
InChI Key NSFWSKALLMZZAM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

432.3
MW (Da)
2.77
ALogP
4
HBA
0
HBD
62.7
PSA (Ų)
0.73
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22BrN3O3
MW 432.32
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.50

Activity Summary

IC50 1 meas. best 6.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
G-protein coupled receptor 183
CHEMBL3259470
 IC50 6.66 6.66 221.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
G-protein coupled receptor 183 IC50 = 221.0 nM 6.66 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