Compound Detail
CHEMBL91054
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CC(C)Cc1ccc(CCC[C@H](CC(=O)O)C(=O)N[C@@H](CC2CCCCC2)C(=O)NCCc2ccccc2)cc1
Basic Information
| ChEMBL ID | CHEMBL91054 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NEPPMULRSZAPIH-JSOSNVBQSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
548.8
MW (Da)
6.11
ALogP
3
HBA
3
HBD
95.5
PSA (Ų)
0.24
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | Ki | 6.8 | 6.8 | 157.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | Ki | = | 157.0 | nM | 6.8 | Inhibition of the Gelatinase-A enzyme was determined from purified NSO cells. | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(01)80588-6 | 72 kDa type IV collagenase | 1 |
| - | 10.1016/S0960-894X(01)80588-6 | Stromelysin-1 | 1 |
| - | 10.1016/S0960-894X(01)80588-6 | Interstitial collagenase | 1 |
Data from ChEMBL 36 via Core Engine