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Compound Detail

CHEMBL4552833

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COc1cc(NS(=O)(=O)c2cccs2)c(SC)c(/C=C/N2C(=O)CN(C)C2=O)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4552833
Phase Preclinical
Structure Type MOL
InChI Key NCLWBEJHEFZLBO-VOTSOKGWSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

469.6
MW (Da)
2.85
ALogP
8
HBA
2
HBD
116.2
PSA (Ų)
0.36
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H19N3O6S3
MW 469.57
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.09

Activity Summary

IC50 3 meas. best 4.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H1373
CHEMBL4296389
 IC50 4.22 4.22 60000.0 1
NCI-H226
CHEMBL614740
 IC50 4.22 4.22 60000.0 1
A549
CHEMBL392
 IC50 4.14 4.14 72000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H226 IC50 = 60000.0 nM 4.22 Growth inhibition of human NCI-H226 cells incubated for 3 days -
NCI-H1373 IC50 = 60000.0 nM 4.22 Growth inhibition of human NCI-H1373 cells incubated for 3 days -
A549 IC50 = 72000.0 nM 4.14 Growth inhibition of human A549 cells incubated for 3 days -

Data from ChEMBL 36 via Core Engine