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Compound Detail

CHEMBL233473

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CC#CCOc1ccc(S(=O)(=O)N(C)C[C@H](C)S)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL233473
Phase Preclinical
Structure Type MOL
InChI Key VRZXDGCRBIXJPJ-LBPRGKRZSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

313.4
MW (Da)
2.03
ALogP
4
HBA
1
HBD
46.6
PSA (Ų)
0.65
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 C14H19NO3S2
MW 313.44
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -1.23

Activity Summary

Ki 1 meas. best 7.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Disintegrin and metalloproteinase domain-containing protein 17
CHEMBL3706
 Ki 7.57 7.57 27.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Disintegrin and metalloproteinase domain-containing protein 17 Ki = 27.0 nM 7.57 Inhibition of TNF-alpha converting enzyme 17289381

Literature References

PubMed DOI Target Context # Activities
17289381 10.1016/j.bmcl.2007.01.064 Disintegrin and metalloproteinase domain-containing protein 17 1

Data from ChEMBL 36 via Core Engine