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Compound Detail

CHEMBL522221

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COc1ccc(N(C)c2nc(C)nc3sccc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL522221
Phase Preclinical
Structure Type MOL
InChI Key DDCZNQAKRHXJRH-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

285.4
MW (Da)
3.78
ALogP
5
HBA
0
HBD
38.2
PSA (Ų)
0.73
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 C15H15N3OS
MW 285.37
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -1.76

Activity Summary

EC50 2 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T47D
CHEMBL614361
 EC50 8.1 8.1 8.0 1
NCI-H1299
CHEMBL612255
 EC50 7.8 7.8 16.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T47D EC50 = 8.0 nM 8.1 Induction of apoptosis in human T47D cells assessed as caspase activation after ... 19464890
NCI-H1299 EC50 = 16.0 nM 7.8 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 MX1 2
19464890 10.1016/j.bmcl.2009.04.145 T47D 1
19464890 10.1016/j.bmcl.2009.04.145 NCI-H1299 1
19464890 10.1016/j.bmcl.2009.04.145 Mus musculus 1
19464890 10.1016/j.bmcl.2009.04.145 Unchecked 1

Data from ChEMBL 36 via Core Engine