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Compound Detail

CHEMBL216646

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Cc1ccc(NC(=O)c2sc(NC(=O)OC(C)(C)C)nc2C)c(C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL216646
Phase Preclinical
Structure Type MOL
InChI Key NLZWGRAWCONWAO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

361.5
MW (Da)
4.67
ALogP
5
HBA
2
HBD
80.3
PSA (Ų)
0.83
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H23N3O3S
MW 361.47
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -2.20

Activity Summary

IC50 1 meas. best 4.56

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proto-oncogene tyrosine-protein kinase LCK
CHEMBL2480
 IC50 4.56 4.56 27400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Proto-oncogene tyrosine-protein kinase LCK IC50 = 27400.0 nM 4.56 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