Compound Detail
CHEMBL180616
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Basic Information
| ChEMBL ID | CHEMBL180616 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FKICHBNUXJBKPB-UHFFFAOYSA-N |
4
Targets
9
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
399.8
MW (Da)
2.36
ALogP
5
HBA
2
HBD
104.8
PSA (Ų)
0.77
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 9 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | Ki | 9.4 | 9.385 | 0.4 | 2 |
| Matrix metalloproteinase-9 CHEMBL321 | Ki | 9.15 | 9.1433 | 0.7 | 3 |
| Collagenase 3 CHEMBL280 | Ki | 9.02 | 9.0133 | 0.9 | 3 |
| Stromelysin-1 CHEMBL283 | Ki | 6.37 | 6.37 | 430.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | Ki | = | 0.4 | nM | 9.4 | Inhibition of MMP2 | 18083558 |
| 72 kDa type IV collagenase | Ki | = | 0.43 | nM | 9.37 | Inhibition of matrix metalloprotease-2 | 15686921 |
| Matrix metalloproteinase-9 | Ki | = | 0.7 | nM | 9.15 | Inhibition of MMP9 | 18083558 |
| Matrix metalloproteinase-9 | Ki | = | 0.72 | nM | 9.14 | Inhibition of matrix metalloprotease-9 | 15686921 |
| Matrix metalloproteinase-9 | Ki | = | 0.7244 | nM | 9.14 | Inhibition of MMP9 | 17275314 |
| Collagenase 3 | Ki | = | 0.95 | nM | 9.02 | Inhibition of matrix metalloprotease-13 | 15686921 |
| Collagenase 3 | Ki | = | 0.955 | nM | 9.02 | Inhibition of MMP13 | 17275314 |
| Collagenase 3 | Ki | = | 1.0 | nM | 9.0 | Inhibition of MMP13 | 18083558 |
| Stromelysin-1 | Ki | = | 430.0 | nM | 6.37 | Inhibition of matrix metalloprotease-3 | 15686921 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15686921 | 10.1016/j.bmcl.2004.12.016 | Collagenase 3 | 1 |
| 15686921 | 10.1016/j.bmcl.2004.12.016 | Interstitial collagenase | 1 |
| 15686921 | 10.1016/j.bmcl.2004.12.016 | 72 kDa type IV collagenase | 1 |
| 15686921 | 10.1016/j.bmcl.2004.12.016 | Stromelysin-1 | 1 |
| 15686921 | 10.1016/j.bmcl.2004.12.016 | Matrix metalloproteinase-9 | 1 |
| 15686921 | 10.1016/j.bmcl.2004.12.016 | 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 |
| 18083558 | 10.1016/j.bmcl.2007.11.129 | 72 kDa type IV collagenase | 1 |
| 18083558 | 10.1016/j.bmcl.2007.11.129 | Matrix metalloproteinase-9 | 1 |
| 18083558 | 10.1016/j.bmcl.2007.11.129 | Collagenase 3 | 1 |
Data from ChEMBL 36 via Core Engine