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Compound Detail

CHEMBL1328311

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COc1ccc(-c2ccc3c(N)c(C(=O)c4ccc(OC)c(OC)c4)sc3n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1328311
Phase Preclinical
Structure Type MOL
InChI Key OEFWIJZKAIUFBL-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

420.5
MW (Da)
4.80
ALogP
7
HBA
1
HBD
83.7
PSA (Ų)
0.45
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H20N2O4S
MW 420.49
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.10

Activity Summary

IC50 1 meas. best 5.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein-tyrosine kinase 2-beta
CHEMBL5469
 IC50 5.37 5.37 4281.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein-tyrosine kinase 2-beta IC50 = 4281.0 nM 5.37 PUBCHEM_BIOASSAY: TR-FRET counterscreen for FAK inhibitors: dose-response bioche... -

Data from ChEMBL 36 via Core Engine