Compound Detail
CHEMBL2112654
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
CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCCCN2C1=O
Basic Information
| ChEMBL ID | CHEMBL2112654 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | UDNIQKUXSMSUBQ-PIVQSOLLSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
716.9
MW (Da)
1.46
ALogP
7
HBA
4
HBD
176.9
PSA (Ų)
0.35
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxytocin receptor CHEMBL3996 | IC50 | 7.06 | 7.06 | 88.0 | 1 |
| Vasopressin V1a receptor CHEMBL2868 | IC50 | 5.14 | 5.14 | 7300.0 | 1 |
| Vasopressin V2 receptor CHEMBL3766 | IC50 | 4.72 | 4.72 | 19000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxytocin receptor | IC50 | = | 88.0 | nM | 7.06 | Concentration required to displace 50% of [3H]oxytocin from rat uterine receptor... | 1331448 |
| Vasopressin V1a receptor | IC50 | = | 7300.0 | nM | 5.14 | Concentration required to displace 50% of [3H]arginine vasopressin from rat live... | 1331448 |
| Vasopressin V2 receptor | IC50 | = | 19000.0 | nM | 4.72 | Inhibition of [3H]arginine vasopressin binding to AVP-V2 site in rat kidney medu... | 1331448 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1331448 | 10.1021/jm00099a019 | Oxytocin receptor | 1 |
| 1331448 | 10.1021/jm00099a019 | Vasopressin V1a receptor | 1 |
| 1331448 | 10.1021/jm00099a019 | Vasopressin V2 receptor | 1 |
Data from ChEMBL 36 via Core Engine