Compound Detail
CHEMBL319418
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O=C(Nc1ccc(C(=O)N2C[C@H]3C4CCC(C4)N3Cc3ccccc32)c(Cl)c1)c1ccccc1-c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL319418 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XCEVNDYZCVEEJT-LGISWJOYSA-N |
1
Targets
2
Activities
2
Assay Types
3
PK Parameters
3
Publications
0
Known Names
Molecular Properties
548.1
MW (Da)
7.27
ALogP
3
HBA
1
HBD
52.6
PSA (Ų)
0.29
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.82
Ki 1 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vasopressin V2 receptor CHEMBL1790 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
| Vasopressin V2 receptor CHEMBL1790 | Ki | 7.52 | 7.52 | 30.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 230.0 | nM | Rattus norvegicus |
| F | 10.0 | % | Rattus norvegicus |
| T1/2 | 2.5 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vasopressin V2 receptor | IC50 | = | 15.0 | nM | 7.82 | Inhibition of [3H]Arg-vasopressin binding to recombinant human vasopressin V2 re... | 12372506 |
| Vasopressin V2 receptor | Ki | = | 30.0 | nM | 7.52 | Inhibition of AVP mediated activation of human vasopressin V2 receptor expressed... | 12372506 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12372506 | 10.1016/s0960-894x(02)00649-2 | Rattus norvegicus | 12 |
| 12372506 | 10.1016/s0960-894x(02)00649-2 | Vasopressin V2 receptor | 2 |
| 12372506 | 10.1016/s0960-894x(02)00649-2 | Vasopressin V1a receptor | 2 |
Data from ChEMBL 36 via Core Engine