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Compound Detail

CHEMBL178855

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

Basic Information

ChEMBL ID CHEMBL178855
Phase Preclinical
Structure Type MOL
InChI Key JPSVLLZHDWAWQJ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

413.5
MW (Da)
2.09
ALogP
6
HBA
1
HBD
86.8
PSA (Ų)
0.72
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23N3O4S
MW 413.50
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness -0.87

Activity Summary

IC50 2 meas. best 7.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 7.58 7.58 26.0 1
SW-620
CHEMBL612262
 IC50 7.27 7.27 54.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 26.0 nM 7.58 Inhibitory concentration against MCF-7 human breast carcinoma cell line 15715481
SW-620 IC50 = 54.0 nM 7.27 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