Compound Detail
CHEMBL438964
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COc1ccc([C@@H](C(=O)N2CCCCC2)[C@H](CN2C(=O)N(C)C(C)(C)C2=O)C(=O)NO)cc1
Basic Information
| ChEMBL ID | CHEMBL438964 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MHYRZRJQEBSULL-ZWKOTPCHSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
460.5
MW (Da)
1.59
ALogP
6
HBA
2
HBD
119.5
PSA (Ų)
0.36
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Collagenase 3 CHEMBL280 | Ki | 7.72 | 7.72 | 19.0 | 1 |
| Interstitial collagenase CHEMBL332 | Ki | 7.08 | 7.08 | 83.0 | 1 |
| Stromelysin-1 CHEMBL283 | Ki | 6.73 | 6.73 | 187.0 | 1 |
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | Ki | 6.49 | 6.49 | 321.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Collagenase 3 | Ki | = | 19.0 | nM | 7.72 | Binding affinity to recombinant MMP13 | 16516469 |
| Interstitial collagenase | Ki | = | 83.0 | nM | 7.08 | Binding affinity to recombinant MMP1 | 16516469 |
| Stromelysin-1 | Ki | = | 187.0 | nM | 6.73 | Binding affinity to recombinant MMP3 | 16516469 |
| Disintegrin and metalloproteinase domain-containing protein 17 | Ki | = | 321.0 | nM | 6.49 | Binding affinity to recombinant TACE | 16516469 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16516469 | 10.1016/j.bmcl.2006.02.042 | Disintegrin and metalloproteinase domain-containing protein 17 | 2 |
| 16516469 | 10.1016/j.bmcl.2006.02.042 | Interstitial collagenase | 1 |
| 16516469 | 10.1016/j.bmcl.2006.02.042 | Stromelysin-1 | 1 |
| 16516469 | 10.1016/j.bmcl.2006.02.042 | Collagenase 3 | 1 |
Data from ChEMBL 36 via Core Engine