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Compound Detail

CHEMBL5404390

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O=C(Nc1cc(C(F)(F)F)ncc1F)N1[C@H]2CC[C@@H]1c1c[nH]c(=O)cc1C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5404390
Phase Preclinical
Structure Type MOL
InChI Key HGAPCJAFHAZDKF-TVQRCGJNSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

382.3
MW (Da)
3.22
ALogP
3
HBA
2
HBD
78.1
PSA (Ų)
0.74
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H14F4N4O2
MW 382.32
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.91

Activity Summary

IC50 1 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Psychosine receptor
CHEMBL3714081
 IC50 6.3 6.3 500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Psychosine receptor IC50 = 500.0 nM 6.3 Antagonist activity at recombinant human GPR65 expressed in human 1321N1 cells a... -

Data from ChEMBL 36 via Core Engine