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Compound Detail

CHEMBL214949

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Cc1cc(C)c(NC(=O)c2sc(NC(=O)OCc3ccccc3)nc2C)c(C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL214949
Phase Preclinical
Structure Type MOL
InChI Key ILACNLJWXIXYPV-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

409.5
MW (Da)
5.38
ALogP
5
HBA
2
HBD
80.3
PSA (Ų)
0.59
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23N3O3S
MW 409.51
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.65

Activity Summary

IC50 1 meas. best 4.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proto-oncogene tyrosine-protein kinase LCK
CHEMBL2480
 IC50 4.48 4.48 33320.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Proto-oncogene tyrosine-protein kinase LCK IC50 = 33320.0 nM 4.48 Inhibition of murine Lck in presence of ATP 17154512

Literature References

PubMed DOI Target Context # Activities
17154512 10.1021/jm060727j Proto-oncogene tyrosine-protein kinase LCK 1

Data from ChEMBL 36 via Core Engine