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Compound Detail

CHEMBL179686

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NCCCN1C(=O)NC2(CSC3=C2C(=O)c2ccccc2C3=O)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL179686
Phase Preclinical
Structure Type MOL
InChI Key NPFPKGGKGZHCLX-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

357.4
MW (Da)
0.71
ALogP
6
HBA
2
HBD
109.6
PSA (Ų)
0.77
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 C17H15N3O4S
MW 357.39
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness -0.44

Activity Summary

IC50 2 meas. best 7.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 7.6 7.6 25.0 1
SW-620
CHEMBL612262
 IC50 7.28 7.28 52.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 25.0 nM 7.6 Inhibitory concentration against MCF-7 human breast carcinoma cell line 15715481
SW-620 IC50 = 52.0 nM 7.28 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