Compound Detail
CHEMBL1819542
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CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
Basic Information
| ChEMBL ID | CHEMBL1819542 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | DHMCDFJJCGVQSC-OVCMMVBBSA-N |
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
992.2
MW (Da)
-4.62
ALogP
15
HBA
12
HBD
405.3
PSA (Ų)
0.06
QED
3
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 8 meas. best 9.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vasopressin V1a receptor CHEMBL2868 | EC50 | 9.92 | 9.915 | 0.1 | 2 |
| Vasopressin V1a receptor CHEMBL1889 | EC50 | 9.57 | 9.57 | 0.3 | 2 |
| Vasopressin V1b receptor CHEMBL1921 | EC50 | 7.6 | 7.6 | 25.0 | 2 |
| Vasopressin V2 receptor CHEMBL1790 | EC50 | 6.81 | 6.81 | 154.9 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21688787 | 10.1021/jm200278m | Vasopressin V1a receptor | 4 |
| 21688787 | 10.1021/jm200278m | Unchecked | 2 |
| 21688787 | 10.1021/jm200278m | Vasopressin V1b receptor | 2 |
| 21688787 | 10.1021/jm200278m | Vasopressin V2 receptor | 2 |
| 21688787 | 10.1021/jm200278m | Oxytocin receptor | 2 |
| 21688787 | 10.1021/jm200278m | Rattus norvegicus | 1 |
| 21688787 | 10.1021/jm200278m | Vasopressin V1a/V2 | 1 |
Data from ChEMBL 36 via Core Engine