Compound Detail
CHEMBL113894
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COc1ccc(C(=O)CCCCNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(=O)NO)CC(C)C)cc1
Basic Information
| ChEMBL ID | CHEMBL113894 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PTJYVZPVYGFSNE-AMGIVPHBSA-N |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names
Molecular Properties
564.7
MW (Da)
3.93
ALogP
6
HBA
5
HBD
149.6
PSA (Ų)
0.08
QED
1
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Interstitial collagenase CHEMBL332 | Ki | 8.7 | 8.7 | 2.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.04167 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Interstitial collagenase | Ki | = | 2.0 | nM | 8.7 | Evaluated for inhibitory activity against Human fibroblast collagenase (HFC) | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(95)00031-N | Rattus norvegicus | 2 |
| - | 10.1016/0960-894X(95)00031-N | Interstitial collagenase | 1 |
Data from ChEMBL 36 via Core Engine