Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4078142

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cc1cc(COc2ccc(S(=O)(=O)N[C@@H]3CCC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4078142
Phase Preclinical
Structure Type MOL
InChI Key LMFGSQQNPNWSKV-RBBKRZOGSA-N
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

455.5
MW (Da)
3.07
ALogP
6
HBA
3
HBD
117.6
PSA (Ų)
0.37
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H25N3O5S
MW 455.54
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.11

Activity Summary

IC50 5 meas. best 9.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Disintegrin and metalloproteinase domain-containing protein 17
CHEMBL3706
 IC50 9.22 9.2133 0.6 3
Disintegrin and metalloproteinase domain-containing protein 17
CHEMBL4379
 IC50 8.05 8.025 9.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 0.6 nM 9.22 Inhibition of recombinant TACE catalytic domain (unknown origin) using Abz-LAQAV... 28274635
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 0.6 nM 9.22 Inhibition of recombinant TACE catalytic domain (unknown origin) using pro-TNFal... 28122457
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 0.631 nM 9.2 Inhibition of recombinant TACE catalytic domain (unknown origin) using Abz-LAQAV... 28274635
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 9.0 nM 8.05 Inhibition of TACE in mouse RAW264.7 cells assessed as inhibition of LPS-stimula... 28274635
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 10.0 nM 8.0 Inhibition of TACE in mouse RAW264.7 cells assessed as inhibition of LPS-stimula... 28274635

Literature References

PubMed DOI Target Context # Activities
28274635 10.1016/j.bmcl.2017.02.035 Disintegrin and metalloproteinase domain-containing protein 17 4
28122457 10.1021/acs.jmedchem.6b00935 Disintegrin and metalloproteinase domain-containing protein 17 1

Data from ChEMBL 36 via Core Engine