Compound Detail
CHEMBL207756
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Basic Information
| ChEMBL ID | CHEMBL207756 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZQORGANDVNQVJF-YESZJQIVSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
391.5
MW (Da)
1.44
ALogP
5
HBA
3
HBD
108.0
PSA (Ų)
0.48
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.15
IC50 1 meas. best 6.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Collagenase 3 CHEMBL280 | Ki | 8.15 | 8.15 | 7.0 | 1 |
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | Ki | 8.1 | 8.1 | 8.0 | 1 |
| Stromelysin-1 CHEMBL283 | Ki | 7.96 | 7.96 | 11.0 | 1 |
| Interstitial collagenase CHEMBL332 | Ki | 7.6 | 7.6 | 25.0 | 1 |
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | IC50 | 6.08 | 6.08 | 836.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Collagenase 3 | Ki | = | 7.0 | nM | 8.15 | Binding affinity to recombinant MMP13 | 16516469 |
| Disintegrin and metalloproteinase domain-containing protein 17 | Ki | = | 8.0 | nM | 8.1 | Binding affinity to recombinant TACE | 16516469 |
| Stromelysin-1 | Ki | = | 11.0 | nM | 7.96 | Binding affinity to recombinant MMP3 | 16516469 |
| Interstitial collagenase | Ki | = | 25.0 | nM | 7.6 | Binding affinity to recombinant MMP1 | 16516469 |
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 836.0 | nM | 6.08 | 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