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Compound Detail

CHEMBL5593347

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

Basic Information

ChEMBL ID CHEMBL5593347
Phase Preclinical
Structure Type MOL
InChI Key LTEOKVYGQFCFCZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

396.4
MW (Da)
3.94
ALogP
3
HBA
0
HBD
40.6
PSA (Ų)
0.55
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H19F3N2O2S
MW 396.43
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.54

Activity Summary

IC50 1 meas. best 7.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ASPC1
CHEMBL612588
 IC50 7.01 7.01 98.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ASPC1 IC50 = 98.0 nM 7.01 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