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Compound Detail

CHEMBL5743647

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CN(c1ncccc1CNc1nc(Nc2ccc(C(=O)O)cc2)ncc1C(F)(F)F)S(C)(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5743647
Phase Preclinical
Structure Type MOL
InChI Key RPGKGLYHCLLZFZ-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

496.5
MW (Da)
3.34
ALogP
8
HBA
3
HBD
137.4
PSA (Ų)
0.43
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H19F3N6O4S
MW 496.47
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.42

Activity Summary

IC50 2 meas. best 9.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Focal adhesion kinase 1
CHEMBL2695
 IC50 9.22 7.975 0.6 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Focal adhesion kinase 1 IC50 = 0.6 nM 9.22 In Vitro Activity Assay: The in vitro activity of the compounds of the compounds... -
Focal adhesion kinase 1 IC50 = 188.0 nM 6.73 In Vitro Activity Assay: The in vitro activity of the compounds of the compounds... -

Data from ChEMBL 36 via Core Engine