Compound Detail
CHEMBL71645
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COc1ccc(-c2ccc(S(=O)(=O)N(Cc3cccnc3)c3c(C)cccc3C(=O)NO)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL71645 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WMBVCTBFQRRSBU-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
503.6
MW (Da)
4.58
ALogP
6
HBA
2
HBD
108.8
PSA (Ų)
0.27
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Collagenase 3 CHEMBL280 | IC50 | 7.75 | 7.75 | 18.0 | 2 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 6.82 | 6.82 | 152.0 | 2 |
| Interstitial collagenase CHEMBL332 | IC50 | 5.64 | 5.64 | 2268.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Collagenase 3 | IC50 | = | 18.0 | nM | 7.75 | Inhibition of matrix metalloprotease-13 | 11514167 |
| Collagenase 3 | IC50 | = | 18.0 | nM | 7.75 | Inhibition of MMP13 | 18790648 |
| Matrix metalloproteinase-9 | IC50 | = | 152.0 | nM | 6.82 | In vitro ability to inhibit matrix metalloprotease-9. | 11514167 |
| Matrix metalloproteinase-9 | IC50 | = | 152.0 | nM | 6.82 | Inhibition of MMP9 | 18790648 |
| Interstitial collagenase | IC50 | = | 2268.0 | nM | 5.64 | In vitro inhibition of Matrix metalloprotease-1 | 11514167 |
| Interstitial collagenase | IC50 | = | 2268.0 | nM | 5.64 | Inhibition of MMP1 | 18790648 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11514167 | 10.1016/s0960-894x(01)00419-x | Interstitial collagenase | 1 |
| 11514167 | 10.1016/s0960-894x(01)00419-x | Matrix metalloproteinase-9 | 1 |
| 11514167 | 10.1016/s0960-894x(01)00419-x | Collagenase 3 | 1 |
| 11514167 | 10.1016/s0960-894x(01)00419-x | Disintegrin and metalloproteinase domain-containing protein 17 | 1 |
| 18790648 | 10.1016/j.bmc.2008.08.058 | Disintegrin and metalloproteinase domain-containing protein 17 | 1 |
| 18790648 | 10.1016/j.bmc.2008.08.058 | Matrix metalloproteinase-9 | 1 |
| 18790648 | 10.1016/j.bmc.2008.08.058 | Collagenase 3 | 1 |
| 18790648 | 10.1016/j.bmc.2008.08.058 | Interstitial collagenase | 1 |
Data from ChEMBL 36 via Core Engine