Compound Detail
CHEMBL312100
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COCCOC(=O)N1CCC(C(C(=O)O)N(C)S(=O)(=O)c2ccc(-c3ccc(OC)cc3)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL312100 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IOANZCGEYMTXEK-UHFFFAOYSA-N |
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
520.6
MW (Da)
2.93
ALogP
7
HBA
1
HBD
122.7
PSA (Ų)
0.47
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 9.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 9.05 | 9.05 | 0.9 | 1 |
| Collagenase 3 CHEMBL280 | IC50 | 8.62 | 8.62 | 2.4 | 2 |
| Neutrophil collagenase CHEMBL4588 | IC50 | 8.44 | 8.44 | 3.6 | 2 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 7.86 | 7.86 | 13.9 | 1 |
| Stromelysin-1 CHEMBL283 | IC50 | 7.16 | 7.16 | 69.6 | 1 |
| Interstitial collagenase CHEMBL332 | IC50 | 5.73 | 5.73 | 1850.0 | 1 |
| Matrilysin CHEMBL4073 | IC50 | 5.4 | 5.4 | 3950.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | IC50 | = | 0.9 | nM | 9.05 | In vitro inhibitory activity against matrix metalloprotease-2 | 11472202 |
| Collagenase 3 | IC50 | = | 2.4 | nM | 8.62 | In vitro inhibitory activity against matrix metalloprotease-13 | 11472202 |
| Collagenase 3 | IC50 | = | 2.399 | nM | 8.62 | Inhibition of MMP13 | 17275314 |
| Neutrophil collagenase | IC50 | = | 3.6 | nM | 8.44 | Inhibitory activity against matrix metalloprotease-8 | 11472202 |
| Neutrophil collagenase | IC50 | = | 3.631 | nM | 8.44 | Inhibition of MMP8 | 17275314 |
| Matrix metalloproteinase-9 | IC50 | = | 13.9 | nM | 7.86 | In vitro inhibition of human matrix metalloprotease-9 | 11472202 |
| Stromelysin-1 | IC50 | = | 69.6 | nM | 7.16 | In vitro inhibitory activity against matrix metalloprotease-3 | 11472202 |
| Interstitial collagenase | IC50 | = | 1850.0 | nM | 5.73 | In vitro inhibitory activity against matrix metalloprotease-1 | 11472202 |
| Matrilysin | IC50 | = | 3950.0 | nM | 5.4 | 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