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Compound Detail

CHEMBL496998

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COC(=O)c1ccc(N(C)c2ncnc3ccsc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL496998
Phase Preclinical
Structure Type MOL
InChI Key CDTIOJAMHFMBHS-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

299.4
MW (Da)
3.25
ALogP
6
HBA
0
HBD
55.3
PSA (Ų)
0.69
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 C15H13N3O2S
MW 299.36
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -1.46

Activity Summary

EC50 2 meas. best 6.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T47D
CHEMBL614361
 EC50 6.72 6.72 190.0 1
NCI-H1299
CHEMBL612255
 EC50 6.47 6.47 340.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T47D EC50 = 190.0 nM 6.72 Induction of apoptosis in human T47D cells assessed as caspase activation after ... 19464890
NCI-H1299 EC50 = 340.0 nM 6.47 Induction of apoptosis in human H1299 cells assessed as caspase activation after... 19464890

Literature References

PubMed DOI Target Context # Activities
19464890 10.1016/j.bmcl.2009.04.145 T47D 1
19464890 10.1016/j.bmcl.2009.04.145 NCI-H1299 1

Data from ChEMBL 36 via Core Engine