Compound Detail
CHEMBL94114
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Cc1ccc(CCC[C@H](CC(=O)NO)C(=O)N[C@@H](CC2CCCCC2)C(=O)NCCCCN2CCOCC2)cc1
Basic Information
| ChEMBL ID | CHEMBL94114 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UVOFCKSSQUNXIZ-IZLXSDGUSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
558.8
MW (Da)
3.51
ALogP
6
HBA
4
HBD
120.0
PSA (Ų)
0.14
QED
1
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 10.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | Ki | 10.7 | 10.7 | 0.0 | 1 |
| Stromelysin-1 CHEMBL283 | Ki | 8.58 | 8.58 | 2.6 | 1 |
| Interstitial collagenase CHEMBL332 | Ki | 6.19 | 6.19 | 642.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | Ki | = | 0.02 | nM | 10.7 | Inhibition of the gelatinase-A enzyme. | - |
| Stromelysin-1 | Ki | = | 2.61 | nM | 8.58 | Inhibition of the stromelysin enzyme. | - |
| Interstitial collagenase | Ki | = | 642.0 | nM | 6.19 | Inhibition of the collagenase enzyme. | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(01)80587-4 | 72 kDa type IV collagenase | 1 |
| - | 10.1016/S0960-894X(01)80587-4 | Stromelysin-1 | 1 |
| - | 10.1016/S0960-894X(01)80587-4 | Interstitial collagenase | 1 |
Data from ChEMBL 36 via Core Engine