Compound Detail
CHEMBL68196
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Cc1cc(C)c(N(Cc2ccccc2)S(=O)(=O)c2ccc(Oc3ccccc3)cc2)c(C(=O)NO)c1
Basic Information
| ChEMBL ID | CHEMBL68196 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZQENIBLYGGLKSO-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
502.6
MW (Da)
5.61
ALogP
5
HBA
2
HBD
95.9
PSA (Ų)
0.24
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Collagenase 3 CHEMBL280 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| Interstitial collagenase CHEMBL332 | IC50 | 6.42 | 6.42 | 376.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Matrix metalloproteinase-9 | IC50 | = | 4.0 | nM | 8.4 | In vitro ability to inhibit matrix metalloprotease-9. | 11514167 |
| Collagenase 3 | IC50 | = | 6.0 | nM | 8.22 | Inhibition of matrix metalloprotease-13 | 11514167 |
| Interstitial collagenase | IC50 | = | 376.0 | nM | 6.42 | In vitro inhibition of Matrix metalloprotease-1 | 11514167 |
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 |
Data from ChEMBL 36 via Core Engine