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Compound Detail

CHEMBL193751

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COc1cc(Nc2c(C#N)cnc3cc(C#CCN4CCN(C)CC4)sc23)c(Cl)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL193751
Phase Preclinical
Structure Type MOL
InChI Key KRYWCAKCQBTPAQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

486.4
MW (Da)
4.83
ALogP
7
HBA
1
HBD
64.4
PSA (Ų)
0.53
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H21Cl2N5OS
MW 486.43
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.41

Activity Summary

IC50 1 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 6.52 6.52 300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Proto-oncogene tyrosine-protein kinase Src IC50 = 300.0 nM 6.52 Inhibitory activity against non-receptor tyrosine kinase Src in enzyme assay 16125383

Literature References

PubMed DOI Target Context # Activities
16125383 10.1016/j.bmcl.2005.07.061 Proto-oncogene tyrosine-protein kinase Src 2

Data from ChEMBL 36 via Core Engine