Compound Detail
CHEMBL33980
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COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C(=O)NO)cnc3c2cnn3-c2ccccc2)cc1
Basic Information
| ChEMBL ID | CHEMBL33980 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GTRSMAWFAMXNCF-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
530.6
MW (Da)
3.34
ALogP
9
HBA
2
HBD
139.5
PSA (Ų)
0.23
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| Collagenase 3 CHEMBL280 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | IC50 | 6.36 | 6.36 | 435.0 | 1 |
| Interstitial collagenase CHEMBL332 | IC50 | 6.04 | 6.04 | 913.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Matrix metalloproteinase-9 | IC50 | = | 6.0 | nM | 8.22 | Inhibitory activity against matrix metalloprotease 9 (MMP-9). | 12668018 |
| Collagenase 3 | IC50 | = | 20.0 | nM | 7.7 | Inhibitory activity against matrix metalloprotease 13 (MMP-13). | 12668018 |
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 435.0 | nM | 6.36 | Inhibitory activity against TACE. | 12668018 |
| Interstitial collagenase | IC50 | = | 913.0 | nM | 6.04 | Inhibitory activity against matrix metalloprotease 1 (MMP-1). | 12668018 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12668018 | 10.1016/s0960-894x(03)00127-6 | Interstitial collagenase | 1 |
| 12668018 | 10.1016/s0960-894x(03)00127-6 | Matrix metalloproteinase-9 | 1 |
| 12668018 | 10.1016/s0960-894x(03)00127-6 | Collagenase 3 | 1 |
| 12668018 | 10.1016/s0960-894x(03)00127-6 | Disintegrin and metalloproteinase domain-containing protein 17 | 1 |
Data from ChEMBL 36 via Core Engine