Compound Detail
CHEMBL81113
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Basic Information
| ChEMBL ID | CHEMBL81113 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BDCJZZXWIQJYLP-FIWHBWSRSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
418.5
MW (Da)
2.95
ALogP
5
HBA
2
HBD
95.9
PSA (Ų)
0.53
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Interstitial collagenase CHEMBL332 | IC50 | 6.76 | 6.76 | 174.0 | 2 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 6.74 | 6.74 | 181.0 | 2 |
| Collagenase 3 CHEMBL280 | IC50 | 6.63 | 6.63 | 233.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Interstitial collagenase | IC50 | = | 174.0 | nM | 6.76 | Inhibition of Matrix metalloprotease-1 | 11206468 |
| Interstitial collagenase | IC50 | = | 174.0 | nM | 6.76 | Inhibition of MMP1 (unknown origin) | 23287054 |
| Matrix metalloproteinase-9 | IC50 | = | 181.0 | nM | 6.74 | Inhibition of Matrix metalloprotease-9 | 11206468 |
| Matrix metalloproteinase-9 | IC50 | = | 181.0 | nM | 6.74 | Inhibition of MMP9 (unknown origin) | 23287054 |
| Collagenase 3 | IC50 | = | 233.0 | nM | 6.63 | Inhibition of Matrix metalloprotease-13 | 11206468 |
| Collagenase 3 | IC50 | = | 233.0 | nM | 6.63 | Inhibition of MMP13 (unknown origin) | 23287054 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11206468 | 10.1016/s0960-894x(00)00644-2 | Interstitial collagenase | 1 |
| 11206468 | 10.1016/s0960-894x(00)00644-2 | Matrix metalloproteinase-9 | 1 |
| 11206468 | 10.1016/s0960-894x(00)00644-2 | Collagenase 3 | 1 |
| 23287054 | 10.1016/j.ejmech.2012.10.016 | Macrophage metalloelastase | 1 |
| 23287054 | 10.1016/j.ejmech.2012.10.016 | Interstitial collagenase | 1 |
| 23287054 | 10.1016/j.ejmech.2012.10.016 | Matrix metalloproteinase-9 | 1 |
| 23287054 | 10.1016/j.ejmech.2012.10.016 | Stromelysin-1 | 1 |
| 23287054 | 10.1016/j.ejmech.2012.10.016 | Collagenase 3 | 1 |
| 23287054 | 10.1016/j.ejmech.2012.10.016 | 72 kDa type IV collagenase | 1 |
Data from ChEMBL 36 via Core Engine