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Compound Detail

CHEMBL4463075

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COc1cc(NS(=O)(=O)c2cccs2)c(SC)c(/C=C/N2C(=O)COC2=O)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4463075
Phase Preclinical
Structure Type MOL
InChI Key XAAQCHSNNKGXPN-AATRIKPKSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

456.5
MW (Da)
2.93
ALogP
9
HBA
2
HBD
122.2
PSA (Ų)
0.48
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 C17H16N2O7S3
MW 456.52
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.95

Activity Summary

IC50 1 meas. best 4.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H226
CHEMBL614740
 IC50 4.02 4.02 95000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H226 IC50 = 95000.0 nM 4.02 Growth inhibition of human NCI-H226 cells incubated for 3 days -

Data from ChEMBL 36 via Core Engine