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Compound Detail

CHEMBL4539337

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CN(C)S(=O)(=O)c1ccc(C(=O)/C=C/c2cccc(C#N)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4539337
Phase Preclinical
Structure Type MOL
InChI Key DODHECVNCHQGIN-IZZDOVSWSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

340.4
MW (Da)
2.70
ALogP
4
HBA
0
HBD
78.2
PSA (Ų)
0.62
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H16N2O3S
MW 340.40
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.42

Activity Summary

IC50 1 meas. best 5.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein disulfide-isomerase
CHEMBL5422
 IC50 5.21 5.21 6230.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein disulfide-isomerase IC50 = 6230.0 nM 5.21 Inhibition of recombinant human N-terminal His-tagged PDI expressed in Escherich... 30759340

Literature References

PubMed DOI Target Context # Activities
30759340 10.1021/acs.jmedchem.8b01951 Protein disulfide-isomerase 1
30759340 10.1021/acs.jmedchem.8b01951 U-87 MG 1

Data from ChEMBL 36 via Core Engine