Compound Detail
CHEMBL495502
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Cc1cc(COc2ccc(C(=O)N[C@@]3(CC(=O)NO)C[C@@H](C)N[C@@H](C)C3)cc2)c2ccccc2n1
Basic Information
| ChEMBL ID | CHEMBL495502 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OBBSDCUMPDPHQF-BEEZEEGUSA-N |
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
476.6
MW (Da)
3.65
ALogP
6
HBA
4
HBD
112.6
PSA (Ų)
0.31
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 9 meas. best 8.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3332 | Ki | 8.55 | 8.55 | 2.8 | 1 |
| Matrix metalloproteinase-14 CHEMBL3869 | Ki | 6.79 | 6.79 | 163.0 | 1 |
| Stromelysin-1 CHEMBL283 | Ki | 6.12 | 6.12 | 762.0 | 1 |
| Stromelysin-2 CHEMBL4270 | Ki | 5.78 | 5.78 | 1650.0 | 1 |
| Matrix metalloproteinase-15 CHEMBL2963 | Ki | 5.77 | 5.77 | 1700.0 | 1 |
| A disintegrin and metalloproteinase with thrombospondin motifs 5 CHEMBL2285 | Ki | 5.72 | 5.72 | 1900.0 | 1 |
| Neutrophil collagenase CHEMBL4588 | Ki | 5.69 | 5.69 | 2050.0 | 1 |
| A disintegrin and metalloproteinase with thrombospondin motifs 4 CHEMBL2318 | Ki | 5.34 | 5.34 | 4600.0 | 1 |
| A disintegrin and metalloproteinase with thrombospondin motifs 1 CHEMBL5133 | Ki | 5.11 | 5.11 | 7800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 | Ki | = | 2.8 | nM | 8.55 | Inhibition of pig TACE | 18790648 |
| Matrix metalloproteinase-14 | Ki | = | 163.0 | nM | 6.79 | Inhibition of MMP14 | 18790648 |
| Stromelysin-1 | Ki | = | 762.0 | nM | 6.12 | Inhibition of MMP3 | 18790648 |
| Stromelysin-2 | Ki | = | 1650.0 | nM | 5.78 | Inhibition of MMP10 | 18790648 |
| Matrix metalloproteinase-15 | Ki | = | 1700.0 | nM | 5.77 | Inhibition of MMP15 | 18790648 |
| A disintegrin and metalloproteinase with thrombospondin motifs 5 | Ki | = | 1900.0 | nM | 5.72 | Inhibition of ADAMTS5 | 18790648 |
| Neutrophil collagenase | Ki | = | 2050.0 | nM | 5.69 | Inhibition of MMP8 | 18790648 |
| A disintegrin and metalloproteinase with thrombospondin motifs 4 | Ki | = | 4600.0 | nM | 5.34 | Inhibition of ADAMTS4 | 18790648 |
| A disintegrin and metalloproteinase with thrombospondin motifs 1 | Ki | = | 7800.0 | nM | 5.11 | Inhibition of ADAMTS1 | 18790648 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18790648 | 10.1016/j.bmc.2008.08.058 | Disintegrin and metalloproteinase domain-containing protein 17 | 1 |
| 18790648 | 10.1016/j.bmc.2008.08.058 | Disintegrin and metalloproteinase domain-containing protein 10 | 1 |
| 18790648 | 10.1016/j.bmc.2008.08.058 | A disintegrin and metalloproteinase with thrombospondin motifs 5 | 1 |
| 18790648 | 10.1016/j.bmc.2008.08.058 | A disintegrin and metalloproteinase with thrombospondin motifs 4 | 1 |
| 18790648 | 10.1016/j.bmc.2008.08.058 | A disintegrin and metalloproteinase with thrombospondin motifs 1 | 1 |
| 18790648 | 10.1016/j.bmc.2008.08.058 | Matrix metalloproteinase-15 | 1 |
| 18790648 | 10.1016/j.bmc.2008.08.058 | Stromelysin-2 | 1 |
| 18790648 | 10.1016/j.bmc.2008.08.058 | Matrix metalloproteinase-14 | 1 |
| 18790648 | 10.1016/j.bmc.2008.08.058 | Matrix metalloproteinase-9 | 1 |
| 18790648 | 10.1016/j.bmc.2008.08.058 | Collagenase 3 | 1 |
| 18790648 | 10.1016/j.bmc.2008.08.058 | Neutrophil collagenase | 1 |
| 18790648 | 10.1016/j.bmc.2008.08.058 | Stromelysin-1 | 1 |
| 18790648 | 10.1016/j.bmc.2008.08.058 | 72 kDa type IV collagenase | 1 |
| 18790648 | 10.1016/j.bmc.2008.08.058 | Interstitial collagenase | 1 |
Data from ChEMBL 36 via Core Engine