Compound Detail
CHEMBL142324
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CC(=O)N1CCCC(COc2ccc(C(=O)N3CCC(N4C(=O)OCc5ccccc54)CC3)cc2)C1
Basic Information
| ChEMBL ID | CHEMBL142324 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NSVGIITTZNEHBU-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
491.6
MW (Da)
4.09
ALogP
5
HBA
0
HBD
79.4
PSA (Ų)
0.63
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 7.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vasopressin V1a receptor CHEMBL2868 | Ki | 7.62 | 7.62 | 24.0 | 1 |
| Oxytocin receptor CHEMBL2049 | Ki | 6.7 | 6.7 | 200.0 | 1 |
| Oxytocin receptor CHEMBL3996 | Ki | 6.47 | 6.47 | 340.0 | 1 |
| Vasopressin V2 receptor CHEMBL3766 | Ki | 4.96 | 4.96 | 11000.0 | 1 |
| Vasopressin V1a receptor CHEMBL1889 | Ki | 4.42 | 4.42 | 38000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vasopressin V1a receptor | Ki | = | 24.0 | nM | 7.62 | Binding affinity was evaluated by measuring the displacement of [3H]AVP (arginin... | 7473590 |
| Oxytocin receptor | Ki | = | 200.0 | nM | 6.7 | Binding affinity was evaluated by measuring the displacement of [3H]OT (oxytocin... | 7473590 |
| Oxytocin receptor | Ki | = | 340.0 | nM | 6.47 | Binding affinity was evaluated by measuring the displacement of [3H]-OT (oxytoci... | 7473590 |
| Vasopressin V2 receptor | Ki | = | 11000.0 | nM | 4.96 | Binding affinity was evaluated by measuring the displacement of [3H]-AVP (argini... | 7473590 |
| Vasopressin V1a receptor | Ki | = | 38000.0 | nM | 4.42 | Binding affinity was evaluated by measuring the displacement of [3H]AVP (arginin... | 7473590 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7473590 | 10.1021/jm00023a002 | Oxytocin receptor | 2 |
| 7473590 | 10.1021/jm00023a002 | Vasopressin V1a receptor | 2 |
| 7473590 | 10.1021/jm00023a002 | Vasopressin V2 receptor | 1 |
Data from ChEMBL 36 via Core Engine