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Compound Detail

CHEMBL1313846

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CSc1nc(N(C)NC(=O)c2ccc(Cl)cc2)c2ccccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1313846
Phase Preclinical
Structure Type MOL
InChI Key BPXYMJLKACNGEX-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

358.9
MW (Da)
3.79
ALogP
5
HBA
1
HBD
58.1
PSA (Ų)
0.44
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 C17H15ClN4OS
MW 358.85
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.49

Activity Summary

EC50 1 meas. best 6.86

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T47D
CHEMBL614361
 EC50 6.86 6.86 138.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T47D EC50 = 138.0 nM 6.86 Induction of apoptosis in human T47D cells assessed as caspase cascade activatio... -

Data from ChEMBL 36 via Core Engine