Compound Detail
CHEMBL324891
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COc1ccccc1SCC(CP(=O)(O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL324891 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YDDMVPLLJTZTQL-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
728.8
MW (Da)
5.86
ALogP
7
HBA
5
HBD
172.8
PSA (Ų)
0.06
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 6.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Stromelysin-3 CHEMBL3412 | Ki | 6.64 | 6.64 | 230.0 | 1 |
| Collagenase 3 CHEMBL280 | Ki | 4.8 | 4.8 | 15700.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | Ki | 4.52 | 4.52 | 30000.0 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | Ki | 4.45 | 4.45 | 35600.0 | 1 |
| Neutrophil collagenase CHEMBL4588 | Ki | 4.41 | 4.41 | 38900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Stromelysin-3 | Ki | = | 230.0 | nM | 6.64 | Inhibition of Matrix metalloprotease-11 | 14711305 |
| Collagenase 3 | Ki | = | 15700.0 | nM | 4.8 | Inhibition of matrix metalloprotease-13 | 14711305 |
| 72 kDa type IV collagenase | Ki | = | 30000.0 | nM | 4.52 | Inhibition of Matrix metalloprotease-2 | 14711305 |
| Matrix metalloproteinase-9 | Ki | = | 35600.0 | nM | 4.45 | Inhibition of Matrix metalloprotease-9 | 14711305 |
| Neutrophil collagenase | Ki | = | 38900.0 | nM | 4.41 | Inhibition of matrix metalloprotease-8 | 14711305 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14711305 | 10.1021/jm0308491 | Unchecked | 5 |
| 14711305 | 10.1021/jm0308491 | Stromelysin-3 | 1 |
| 14711305 | 10.1021/jm0308491 | Matrix metalloproteinase-14 | 1 |
| 14711305 | 10.1021/jm0308491 | 72 kDa type IV collagenase | 1 |
| 14711305 | 10.1021/jm0308491 | Matrix metalloproteinase-9 | 1 |
| 14711305 | 10.1021/jm0308491 | Collagenase 3 | 1 |
| 14711305 | 10.1021/jm0308491 | Neutrophil collagenase | 1 |
Data from ChEMBL 36 via Core Engine