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Compound Detail

CHEMBL4877120

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COc1cc(Nc2ncc3scc(-c4cccc(N(C)S(C)(=O)=O)c4)c3n2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4877120
Phase Preclinical
Structure Type MOL
InChI Key HCGITTWACNVAMO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

500.6
MW (Da)
4.52
ALogP
9
HBA
1
HBD
102.9
PSA (Ų)
0.38
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H24N4O5S2
MW 500.60
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.26

Activity Summary

IC50 1 meas. best 7.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Focal adhesion kinase 1
CHEMBL2695
 IC50 7.46 7.46 35.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Focal adhesion kinase 1 IC50 = 35.0 nM 7.46 Inhibition of recombinant FAK (unknown origin) by radiometric kinase assay 34324343

Literature References

PubMed DOI Target Context # Activities
34324343 10.1021/acs.jmedchem.1c00459 Focal adhesion kinase 1 1

Data from ChEMBL 36 via Core Engine