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

CHEMBL421009

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
COc1cc(Oc2ccc(S(=O)(=O)CC(C)C(=O)NO)cc2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL421009
Phase Preclinical
Structure Type MOL
InChI Key LUOBAMXDTNOZAD-UHFFFAOYSA-N
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

425.5
MW (Da)
2.42
ALogP
8
HBA
2
HBD
120.4
PSA (Ų)
0.46
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H23NO8S
MW 425.46
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.53

Activity Summary

IC50 7 meas. best 8.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Disintegrin and metalloproteinase domain-containing protein 17
CHEMBL3706
 IC50 8.2 6.2933 6.3 6
72 kDa type IV collagenase
CHEMBL333
 IC50 6.37 6.37 430.0 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 = 6.31 nM 8.2 Inhibition of TACE (unknown origin) 28274635
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 6.5 nM 8.19 Inhibitory concentration against Tumor necrosis factor alpha converting enzyme 11677124
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 6.5 nM 8.19 Inhibition of TACE (unknown origin) 28274635
72 kDa type IV collagenase IC50 = 430.0 nM 6.37 Inhibition against Matrix metalloprotease-2 11677124
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 39810.72 nM 4.4 Inhibition of TACE (unknown origin) by cell based assay 28274635
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 41000.0 nM 4.39 Concentration required to inhibit the release of tumor necrosis factor -alpha (T... 11677124
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 41000.0 nM 4.39 Inhibition of TACE (unknown origin) by cell based assay 28274635

Literature References

PubMed DOI Target Context # Activities
28274635 10.1016/j.bmcl.2017.02.035 Disintegrin and metalloproteinase domain-containing protein 17 4
11677124 10.1016/s0960-894x(01)00603-5 Disintegrin and metalloproteinase domain-containing protein 17 2
11677124 10.1016/s0960-894x(01)00603-5 Interstitial collagenase 1
11677124 10.1016/s0960-894x(01)00603-5 72 kDa type IV collagenase 1

Data from ChEMBL 36 via Core Engine