Compound Detail
CHEMBL364994
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CO[C@@H]1C[C@@H](C(=O)N2CCCN(C)CC2)N(C(=O)NCc2ccc(C(=O)N3CCCCc4sccc43)cc2Cl)C1
Basic Information
| ChEMBL ID | CHEMBL364994 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QPZRQOXEDOMSOS-RDGATRHJSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
588.2
MW (Da)
3.85
ALogP
6
HBA
1
HBD
85.4
PSA (Ų)
0.57
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vasopressin V2 receptor CHEMBL1790 | EC50 | 5.89 | 5.89 | 1300.0 | 1 |
| Oxytocin receptor CHEMBL2049 | EC50 | 5.55 | 5.55 | 2800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vasopressin V2 receptor | EC50 | = | 1300.0 | nM | 5.89 | Effective concentration for human Vasopressin V2 receptor | 15357997 |
| Oxytocin receptor | EC50 | = | 2800.0 | nM | 5.55 | Effective concentration for human Oxytocin receptor | 15357997 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15357997 | 10.1016/j.bmcl.2004.04.107 | Oxytocin receptor | 1 |
| 15357997 | 10.1016/j.bmcl.2004.04.107 | Vasopressin V2 receptor | 1 |
Data from ChEMBL 36 via Core Engine