Compound Detail
CHEMBL117220
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CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCN(C)C
Basic Information
| ChEMBL ID | CHEMBL117220 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZSIVINXRWAOYGT-UZLBHIALSA-N |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
445.6
MW (Da)
1.43
ALogP
5
HBA
5
HBD
126.6
PSA (Ų)
0.25
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Interstitial collagenase CHEMBL332 | Ki | 7.92 | 7.92 | 12.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.35 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Interstitial collagenase | Ki | = | 12.0 | nM | 7.92 | Evaluated for inhibitory activity against Human fibroblast collagenase (HFC) | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(95)00031-N | Interstitial collagenase | 1 |
| - | 10.1016/0960-894X(95)00031-N | ADMET | 1 |
| - | 10.1016/0960-894X(95)00031-N | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine