Compound Detail
CHEMBL166081
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CC(NC(=O)CC(=O)N[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL166081 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZWXVQSQSGOUTCQ-DOUYCVFSSA-N |
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
559.7
MW (Da)
1.84
ALogP
6
HBA
6
HBD
162.7
PSA (Ų)
0.14
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.69
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cavia porcellus CHEMBL369 | IC50 | 8.69 | 8.69 | 2.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1.083 | hr | - |
| T1/2 | 1.0 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cavia porcellus | IC50 | = | 2.05 | nM | 8.69 | In vitro inhibition of contractions in the electrically stimulated guinea pig il... | 4009598 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 4009598 | 10.1021/jm00383a013 | Mus musculus | 4 |
| 4009598 | 10.1021/jm00383a013 | Cavia porcellus | 2 |
| 4009598 | 10.1021/jm00383a013 | ADMET | 2 |
Data from ChEMBL 36 via Core Engine