Compound Detail
CHEMBL126765
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CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CCCN)NC(=O)[C@H]2CCC=NN2C1=O
Basic Information
| ChEMBL ID | CHEMBL126765 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | VIFMQSHLKCQLIU-HEESVJHSSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
782.0
MW (Da)
2.00
ALogP
8
HBA
5
HBD
202.4
PSA (Ų)
0.22
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxytocin receptor CHEMBL3996 | IC50 | 7.6 | 7.6 | 25.0 | 1 |
| Vasopressin V2 receptor CHEMBL3766 | IC50 | 6.48 | 6.48 | 330.0 | 1 |
| Vasopressin V1a receptor CHEMBL2868 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxytocin receptor | IC50 | = | 25.0 | nM | 7.6 | Concentration required to displace 50% of [3H]oxytocin from rat uterine receptor... | 1331448 |
| Vasopressin V2 receptor | IC50 | = | 330.0 | nM | 6.48 | Inhibition of [3H]arginine vasopressin binding to AVP-V2 site in rat kidney medu... | 1331448 |
| Vasopressin V1a receptor | IC50 | = | 1600.0 | nM | 5.8 | Concentration required to displace 50% of [3H]arginine vasopressin from rat live... | 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