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Compound Detail

CHEMBL5572560

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C#CN(C)S(=O)(=O)c1ccc(COc2ccc(Cl)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5572560
Phase Preclinical
Structure Type MOL
InChI Key DSYPMNKHGCUNFF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

335.8
MW (Da)
3.13
ALogP
3
HBA
0
HBD
46.6
PSA (Ų)
0.62
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H14ClNO3S
MW 335.81
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.26

Activity Summary

IC50 1 meas. best 6.86

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ASPC1
CHEMBL612588
 IC50 6.86 6.86 138.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ASPC1 IC50 = 138.0 nM 6.86 Antiproliferative activity against human AsPC1 cells assessed as inhibition of c... 38265413

Literature References

PubMed DOI Target Context # Activities
38265413 10.1021/acs.jmedchem.3c01608 ASPC1 1

Data from ChEMBL 36 via Core Engine