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

CHEMBL318484

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
CC1(C)SCCN(S(=O)(=O)c2ccc(Oc3cccnc3)cc2)[C@H]1C(=O)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL318484
Phase Preclinical
Structure Type MOL
InChI Key YTRMRJDVKQXSIU-INIZCTEOSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

423.5
MW (Da)
2.26
ALogP
7
HBA
2
HBD
108.8
PSA (Ų)
0.56
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 C18H21N3O5S2
MW 423.52
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.08

Activity Summary

IC50 8 meas. best 10.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
72 kDa type IV collagenase
CHEMBL333
 IC50 10.32 10.32 0.0 1
Interstitial collagenase
CHEMBL332
 IC50 8.24 8.24 5.7 1
Disintegrin and metalloproteinase domain-containing protein 17
CHEMBL3706
 IC50 8.1 6.59 7.9 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
72 kDa type IV collagenase IC50 = 0.048 nM 10.32 Inhibitory concentration against Matrix metalloprotease-2 11677124
Interstitial collagenase IC50 = 5.7 nM 8.24 Inhibitory concentration against Matrix metalloprotease-1 11677124
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 7.9 nM 8.1 Inhibitory concentration against Tumor necrosis factor alpha converting enzyme 11677124
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 7.9 nM 8.1 Inhibition of TACE (unknown origin) 28274635
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 7.943 nM 8.1 Inhibition of TACE (unknown origin) 28274635
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 7943.28 nM 5.1 Inhibition of TACE (unknown origin) by cell based assay 28274635
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 8600.0 nM 5.07 Concentration required to inhibit the release of tumor necrosis factor -alpha (T... 11677124
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 8600.0 nM 5.07 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