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Compound Detail

CHEMBL5910385

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CC(=O)N1CC2CC1CN2c1ccc(CNc2ccc(OCc3ccc(C(F)(F)F)nc3)nn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5910385
Phase Preclinical
Structure Type MOL
InChI Key OSTXQRHYCAKNQV-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

498.5
MW (Da)
3.89
ALogP
7
HBA
1
HBD
83.5
PSA (Ų)
0.53
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H25F3N6O2
MW 498.51
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -1.34

Activity Summary

IC50 1 meas. best 8.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.41 8.41 3.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 3.9 nM 8.41 Biochemical ATX Assa: 5 nM recombinant ATX (Cayman Chemicals) was supplemented t... -

Data from ChEMBL 36 via Core Engine