Compound Detail
CHEMBL288649
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COc1ccc2[nH]c([C@H](CC(C)C)NC(=O)[C@@H](CC(=O)NO)CC(C)C)nc2c1
Basic Information
| ChEMBL ID | CHEMBL288649 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HOGIHVAAHRAULF-KDOFPFPSSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
404.5
MW (Da)
3.33
ALogP
5
HBA
4
HBD
116.3
PSA (Ų)
0.36
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Interstitial collagenase CHEMBL332 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| Matrilysin CHEMBL4073 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Stromelysin-1 CHEMBL283 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Interstitial collagenase | IC50 | = | 6.0 | nM | 8.22 | Inhibition of human fibroblast collagenase, matrix metalloprotease-1 | - |
| Matrilysin | IC50 | = | 10.0 | nM | 8.0 | Inhibition of matrilysin, matrix metalloprotease-7 | - |
| Stromelysin-1 | IC50 | = | 30.0 | nM | 7.52 | Inhibition of human fibroblast stromelysin, matrix metalloprotease-3 | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(96)00283-1 | Stromelysin-1 | 1 |
| - | 10.1016/S0960-894X(96)00283-1 | Interstitial collagenase | 1 |
| - | 10.1016/S0960-894X(96)00283-1 | Matrilysin | 1 |
Data from ChEMBL 36 via Core Engine