Compound Detail
CHEMBL83955
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Basic Information
| ChEMBL ID | CHEMBL83955 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ILTCMGUVAAYHSE-UHFFFAOYSA-N |
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
476.6
MW (Da)
2.96
ALogP
6
HBA
2
HBD
122.2
PSA (Ų)
0.60
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Neutrophil collagenase CHEMBL4588 | IC50 | 8.57 | 8.57 | 2.7 | 2 |
| Collagenase 3 CHEMBL280 | IC50 | 8.27 | 8.27 | 5.4 | 2 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 7.02 | 7.02 | 94.9 | 1 |
| Stromelysin-1 CHEMBL283 | IC50 | 6.79 | 6.79 | 162.0 | 1 |
| Interstitial collagenase CHEMBL332 | IC50 | 5.56 | 5.56 | 2760.0 | 1 |
| Matrilysin CHEMBL4073 | IC50 | 5.01 | 5.01 | 9870.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | IC50 | = | 1.0 | nM | 9.0 | In vitro inhibitory activity against matrix metalloprotease-2 | 11472202 |
| Neutrophil collagenase | IC50 | = | 2.7 | nM | 8.57 | Inhibitory activity against matrix metalloprotease-8 | 11472202 |
| Neutrophil collagenase | IC50 | = | 2.692 | nM | 8.57 | Inhibition of MMP8 | 17275314 |
| Collagenase 3 | IC50 | = | 5.4 | nM | 8.27 | In vitro inhibitory activity against matrix metalloprotease-13 | 11472202 |
| Collagenase 3 | IC50 | = | 5.37 | nM | 8.27 | Inhibition of MMP13 | 17275314 |
| Matrix metalloproteinase-9 | IC50 | = | 94.9 | nM | 7.02 | In vitro inhibition of human matrix metalloprotease-9 | 11472202 |
| Stromelysin-1 | IC50 | = | 162.0 | nM | 6.79 | In vitro inhibitory activity against matrix metalloprotease-3 | 11472202 |
| Interstitial collagenase | IC50 | = | 2760.0 | nM | 5.56 | In vitro inhibitory activity against matrix metalloprotease-1 | 11472202 |
| Matrilysin | IC50 | = | 9870.0 | nM | 5.01 | Inhibitory activity against matrix metalloprotease-7 | 11472202 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11472202 | 10.1021/jm015531s | Interstitial collagenase | 1 |
| 11472202 | 10.1021/jm015531s | 72 kDa type IV collagenase | 1 |
| 11472202 | 10.1021/jm015531s | Stromelysin-1 | 1 |
| 11472202 | 10.1021/jm015531s | Matrilysin | 1 |
| 11472202 | 10.1021/jm015531s | Neutrophil collagenase | 1 |
| 11472202 | 10.1021/jm015531s | Matrix metalloproteinase-9 | 1 |
| 11472202 | 10.1021/jm015531s | Collagenase 3 | 1 |
| 11472202 | 10.1021/jm015531s | ADMET | 1 |
| 11472202 | 10.1021/jm015531s | No relevant target | 1 |
| 17275314 | 10.1016/j.bmc.2007.01.011 | Collagenase 3 | 1 |
| 17275314 | 10.1016/j.bmc.2007.01.011 | Neutrophil collagenase | 1 |
Data from ChEMBL 36 via Core Engine