Compound Detail
CHEMBL445393
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CO[C@@H]1C[C@@H](C(=O)NCCc2ccccn2)N(C(=O)NCc2ccc(C(=O)N3CCCCc4sccc43)cc2Cl)C1
Basic Information
| ChEMBL ID | CHEMBL445393 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XDUDPLJFZCFHHJ-BVAGGSTKSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
596.1
MW (Da)
4.44
ALogP
6
HBA
2
HBD
103.9
PSA (Ų)
0.40
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vasopressin V2 receptor CHEMBL1790 | EC50 | 6.24 | 6.24 | 570.0 | 1 |
| Oxytocin receptor CHEMBL2049 | EC50 | 5.82 | 5.82 | 1500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vasopressin V2 receptor | EC50 | = | 570.0 | nM | 6.24 | Effective concentration for human Vasopressin V2 receptor | 15357997 |
| Oxytocin receptor | EC50 | = | 1500.0 | nM | 5.82 | 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