Compound Detail
CHEMBL90622
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CC(NC(=O)OCc1ccccc1)P(=O)(O)CC(CSCc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL90622 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RZDDQWJXBRPPTM-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
636.7
MW (Da)
4.77
ALogP
6
HBA
5
HBD
163.6
PSA (Ų)
0.12
QED
1
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Matrix metalloproteinase-9 CHEMBL321 | Ki | 8.22 | 8.22 | 6.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | Ki | 7.85 | 7.85 | 14.0 | 1 |
| Matrix metalloproteinase-14 CHEMBL3869 | Ki | 7.58 | 7.58 | 26.0 | 1 |
| Stromelysin-3 CHEMBL3412 | Ki | 7.44 | 7.44 | 36.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Matrix metalloproteinase-9 | Ki | = | 6.0 | nM | 8.22 | Binding affinity against matrix metalloprotease-9 (gelatinase-B). | 10411481 |
| 72 kDa type IV collagenase | Ki | = | 14.0 | nM | 7.85 | Binding affinity against matrix metalloprotease-2 (gelatinase-A). | 10411481 |
| Matrix metalloproteinase-14 | Ki | = | 26.0 | nM | 7.58 | Binding affinity against matrix metalloprotease-14 MTI-MMP. | 10411481 |
| Stromelysin-3 | Ki | = | 36.0 | nM | 7.44 | Binding affinity against matrix metalloprotease-11. | 10411481 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10411481 | 10.1021/jm9900164 | Stromelysin-3 | 1 |
| 10411481 | 10.1021/jm9900164 | 72 kDa type IV collagenase | 1 |
| 10411481 | 10.1021/jm9900164 | Matrix metalloproteinase-9 | 1 |
| 10411481 | 10.1021/jm9900164 | Matrix metalloproteinase-14 | 1 |
| 10411481 | 10.1021/jm9900164 | Interstitial collagenase | 1 |
| 10411481 | 10.1021/jm9900164 | Matrilysin | 1 |
| 10411481 | 10.1021/jm9900164 | Neutrophil collagenase | 1 |
Data from ChEMBL 36 via Core Engine