Compound Detail
CHEMBL80272
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Basic Information
| ChEMBL ID | CHEMBL80272 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CBMKHOZXSARYNG-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
501.5
MW (Da)
2.09
ALogP
8
HBA
4
HBD
154.5
PSA (Ų)
0.24
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Collagenase 3 CHEMBL280 | IC50 | 9.0 | 9.0 | 1.0 | 2 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 8.7 | 8.7 | 2.0 | 2 |
| Interstitial collagenase CHEMBL332 | IC50 | 7.62 | 7.62 | 24.0 | 1 |
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | IC50 | 7.09 | 7.09 | 81.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Collagenase 3 | IC50 | = | 1.0 | nM | 9.0 | Inhibitory activity against Matrix metalloprotease-13 | 11206467 |
| Collagenase 3 | IC50 | = | 1.0 | nM | 9.0 | Inhibition of MMP13 | 17275314 |
| Matrix metalloproteinase-9 | IC50 | = | 2.0 | nM | 8.7 | Inhibitory activity against Matrix metalloprotease-9 | 11206467 |
| Matrix metalloproteinase-9 | IC50 | = | 1.995 | nM | 8.7 | Inhibition of MMP9 | 17275314 |
| Interstitial collagenase | IC50 | = | 24.0 | nM | 7.62 | Inhibitory activity against Matrix metalloprotease-1 | 11206467 |
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 81.0 | nM | 7.09 | Inhibition of TNF-alpha converting enzyme (TACE) | 11206467 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11206467 | 10.1016/s0960-894x(00)00642-9 | Interstitial collagenase | 1 |
| 11206467 | 10.1016/s0960-894x(00)00642-9 | Matrix metalloproteinase-9 | 1 |
| 11206467 | 10.1016/s0960-894x(00)00642-9 | Collagenase 3 | 1 |
| 11206467 | 10.1016/s0960-894x(00)00642-9 | Disintegrin and metalloproteinase domain-containing protein 17 | 1 |
| 17275314 | 10.1016/j.bmc.2007.01.011 | Matrix metalloproteinase-9 | 1 |
| 17275314 | 10.1016/j.bmc.2007.01.011 | Collagenase 3 | 1 |
Data from ChEMBL 36 via Core Engine