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Compound Detail

CHEMBL1542790

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O=C(COc1ccccc1)Nc1sc2c(c1C(=O)NCc1cccnc1)CCCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1542790
Phase Preclinical
Structure Type MOL
InChI Key DJKWRHJOCQMDQY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

421.5
MW (Da)
3.97
ALogP
5
HBA
2
HBD
80.3
PSA (Ų)
0.60
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H23N3O3S
MW 421.52
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -2.22

Activity Summary

IC50 1 meas. best 5.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein-tyrosine kinase 2-beta
CHEMBL5469
 IC50 5.43 5.43 3683.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein-tyrosine kinase 2-beta IC50 = 3683.0 nM 5.43 PUBCHEM_BIOASSAY: TR-FRET counterscreen for FAK inhibitors: dose-response bioche... -

Data from ChEMBL 36 via Core Engine