Compound Detail
CHEMBL208181
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CNC(=O)[C@@H](NC(=O)[C@H](c1ccc(OC)cc1)[C@H](CN1C(=O)N(C)C(C)(C)C1=O)C(=O)NO)C(C)(C)C
Basic Information
| ChEMBL ID | CHEMBL208181 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MWYSQPGMUZLIHV-RCCFBDPRSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
519.6
MW (Da)
0.85
ALogP
7
HBA
4
HBD
157.4
PSA (Ų)
0.21
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.15
IC50 1 meas. best 6.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Interstitial collagenase CHEMBL332 | Ki | 9.15 | 9.15 | 0.7 | 1 |
| Collagenase 3 CHEMBL280 | Ki | 8.52 | 8.52 | 3.0 | 1 |
| Stromelysin-1 CHEMBL283 | Ki | 7.92 | 7.92 | 12.0 | 1 |
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | Ki | 7.24 | 7.24 | 57.0 | 1 |
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | IC50 | 6.32 | 6.32 | 484.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Interstitial collagenase | Ki | = | 0.7 | nM | 9.15 | Binding affinity to recombinant MMP1 | 16516469 |
| Collagenase 3 | Ki | = | 3.0 | nM | 8.52 | Binding affinity to recombinant MMP13 | 16516469 |
| Stromelysin-1 | Ki | = | 12.0 | nM | 7.92 | Binding affinity to recombinant MMP3 | 16516469 |
| Disintegrin and metalloproteinase domain-containing protein 17 | Ki | = | 57.0 | nM | 7.24 | Binding affinity to recombinant TACE | 16516469 |
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 484.0 | nM | 6.32 | Inhibition of LPS/interferon gamma-stimulated TNFalpha release from HPBMC | 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