Compound Detail
CHEMBL80877
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]1CCCN1C(=O)[C@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)NCC(=O)N[C@H](CC(N)=O)C(=O)N1
Basic Information
| ChEMBL ID | CHEMBL80877 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XZDZYGSNLJCRQP-YZNZALTISA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
998.2
MW (Da)
-3.98
ALogP
14
HBA
12
HBD
394.8
PSA (Ų)
0.03
QED
3
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vasopressin V1b receptor CHEMBL1921 | Ki | 7.64 | 7.64 | 22.9 | 1 |
| Vasopressin V1a receptor CHEMBL1889 | Ki | 6.56 | 6.56 | 276.0 | 1 |
| Vasopressin V2 receptor CHEMBL1790 | Ki | 6.26 | 6.26 | 554.0 | 1 |
| Oxytocin receptor CHEMBL2049 | Ki | 6.25 | 6.25 | 556.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vasopressin V1b receptor | Ki | = | 22.9 | nM | 7.64 | Binding affinity against human vasopressin V1b receptor was determined by using ... | 15084136 |
| Vasopressin V1a receptor | Ki | = | 276.0 | nM | 6.56 | Binding affinity against human vasopressin V1a receptor was determined by using ... | 15084136 |
| Vasopressin V2 receptor | Ki | = | 554.0 | nM | 6.26 | Binding affinity against human vasopressin V2 receptor was determined by using p... | 15084136 |
| Oxytocin receptor | Ki | = | 556.0 | nM | 6.25 | Binding affinity against human oxytocin receptor was determined by using plasma ... | 15084136 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15084136 | 10.1021/jm030611c | Unchecked | 2 |
| 15084136 | 10.1021/jm030611c | Vasopressin V1b receptor | 1 |
| 15084136 | 10.1021/jm030611c | Vasopressin V1a receptor | 1 |
| 15084136 | 10.1021/jm030611c | Vasopressin V2 receptor | 1 |
| 15084136 | 10.1021/jm030611c | Oxytocin receptor | 1 |
| 15084136 | 10.1021/jm030611c | Vasopressin V1 receptor | 1 |
Data from ChEMBL 36 via Core Engine