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Compound Detail

CHEMBL4078174

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CC#CCOc1ccc(S(=O)(=O)N2CCN(C(C)=O)C(C(=O)NO)C2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4078174
Phase Preclinical
Structure Type MOL
InChI Key MFZRHGKIDNTAFD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

395.4
MW (Da)
-0.18
ALogP
6
HBA
2
HBD
116.2
PSA (Ų)
0.41
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H21N3O6S
MW 395.44
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness -1.27

Activity Summary

IC50 1 meas. best 5.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Disintegrin and metalloproteinase domain-containing protein 17
CHEMBL3706
 IC50 5.82 5.82 1500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 1500.0 nM 5.82 Inhibition of recombinant human TACE catalytic domain using Mca-Pro-Leu-Ala-Gln-... 28274635

Literature References

PubMed DOI Target Context # Activities
28274635 10.1016/j.bmcl.2017.02.035 Disintegrin and metalloproteinase domain-containing protein 17 1

Data from ChEMBL 36 via Core Engine