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Compound Detail

CHEMBL178461

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CCCN1C(=O)NC2(CSC3=C2C(=O)c2ccccc2C3=O)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL178461
Phase Preclinical
Structure Type MOL
InChI Key CKCVBACQEUTXKR-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

342.4
MW (Da)
1.77
ALogP
5
HBA
1
HBD
83.5
PSA (Ų)
0.83
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H14N2O4S
MW 342.38
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness -0.62

Activity Summary

IC50 2 meas. best 6.98

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 6.98 6.98 104.0 1
SW-620
CHEMBL612262
 IC50 6.42 6.42 379.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 104.0 nM 6.98 Inhibitory concentration against MCF-7 human breast carcinoma cell line 15715481
SW-620 IC50 = 379.0 nM 6.42 Inhibitory concentration against SW 620 human colon carcinoma cell line 15715481

Literature References

PubMed DOI Target Context # Activities
15715481 10.1021/jm0408565 MCF7 1
15715481 10.1021/jm0408565 SW-620 1

Data from ChEMBL 36 via Core Engine