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Compound Detail

CHEMBL5421607

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COc1ccc(C(=O)N2CCN(C(=O)/C=C/c3ccc4c(c3)OC(F)(F)O4)CC2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5421607
Phase Preclinical
Structure Type MOL
InChI Key DJVBUFYGWREFQM-XVNBXDOJSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

431.4
MW (Da)
2.41
ALogP
6
HBA
0
HBD
81.2
PSA (Ų)
0.69
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H19F2N3O5
MW 431.40
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.15

Activity Summary

IC50 1 meas. best 7.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
G-protein coupled receptor 183
CHEMBL3259470
 IC50 7.68 7.68 20.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
G-protein coupled receptor 183 IC50 = 20.7 nM 7.68 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