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Compound Detail

CHEMBL5579658

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C#CN(C)S(=O)(=O)c1ccc(CN(C)c2ccc(OCC)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5579658
Phase Preclinical
Structure Type MOL
InChI Key SMASYGAOUAVNCI-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

358.5
MW (Da)
2.93
ALogP
4
HBA
0
HBD
49.9
PSA (Ų)
0.56
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H22N2O3S
MW 358.46
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.43

Activity Summary

IC50 1 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ASPC1
CHEMBL612588
 IC50 6.85 6.85 140.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ASPC1 IC50 = 140.0 nM 6.85 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