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Compound Detail

CHEMBL4754576

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COc1ccn2c(=O)n(CC(=O)N[C@@H](C)c3ccc(OC(F)(F)F)cc3)nc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4754576
Phase Preclinical
Structure Type MOL
InChI Key OYQWGTRVHRZBSV-NSHDSACASA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

410.4
MW (Da)
2.28
ALogP
7
HBA
1
HBD
86.9
PSA (Ų)
0.67
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H17F3N4O4
MW 410.35
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.76

Activity Summary

EC50 1 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Probable G-protein coupled receptor 139
CHEMBL3632455
 EC50 9.0 9.0 1.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Probable G-protein coupled receptor 139 EC50 = 1.0 nM 9.0 Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as induction... -

Data from ChEMBL 36 via Core Engine