Compound Detail
CHEMBL31164
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CCCCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)CP(=O)(O)CSc1ccc2ccccc2n1
Basic Information
| ChEMBL ID | CHEMBL31164 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WATNMHGSJFUVDX-JOMNFKBKSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
636.8
MW (Da)
7.12
ALogP
5
HBA
4
HBD
124.2
PSA (Ų)
0.06
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 6.99
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neutrophil collagenase CHEMBL4588 | Ki | 6.99 | 6.99 | 102.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | Ki | 6.52 | 6.52 | 300.0 | 1 |
| Interstitial collagenase CHEMBL332 | Ki | 6.37 | 6.37 | 432.0 | 1 |
| Matrilysin CHEMBL4073 | Ki | 5.85 | 5.85 | 1420.0 | 1 |
| Stromelysin-1 CHEMBL283 | Ki | 5.18 | 5.18 | 6575.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neutrophil collagenase | Ki | = | 102.0 | nM | 6.99 | Inhibition of human Matrix metalloprotease-8 | - |
| 72 kDa type IV collagenase | Ki | = | 300.0 | nM | 6.52 | Inhibition of human neutrophil gelatinase, matrix metalloprotease-2 | - |
| Interstitial collagenase | Ki | = | 432.0 | nM | 6.37 | Inhibition of human fibroblast collagenase, matrix metalloprotease-1 | - |
| Matrilysin | Ki | = | 1420.0 | nM | 5.85 | Inhibition of Matrix metalloprotease-7 | - |
| Stromelysin-1 | Ki | = | 6575.0 | nM | 5.18 | Inhibition of human fibroblast stromelysin, matrix metalloprotease-3 | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(95)00233-J | Interstitial collagenase | 1 |
| - | 10.1016/0960-894X(95)00233-J | Neutrophil collagenase | 1 |
| - | 10.1016/0960-894X(95)00233-J | 72 kDa type IV collagenase | 1 |
| - | 10.1016/0960-894X(95)00233-J | Matrilysin | 1 |
| - | 10.1016/0960-894X(95)00233-J | Stromelysin-1 | 1 |
Data from ChEMBL 36 via Core Engine