Compound Detail
CHEMBL1807267
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CN(C)[C@H]1CC[C@H](NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)C2(c3ccc(Cl)cc3)CC2)CC1
Basic Information
| ChEMBL ID | CHEMBL1807267 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WQWVVKJIHZFVMY-WXFUMESZSA-N |
2
Targets
2
Activities
1
Assay Types
5
PK Parameters
4
Publications
0
Known Names
Molecular Properties
502.5
MW (Da)
4.74
ALogP
3
HBA
2
HBD
61.4
PSA (Ų)
0.55
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 10.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vasopressin V1a receptor CHEMBL1889 | Ki | 10.4 | 10.4 | 0.0 | 1 |
| Vasopressin V1a receptor CHEMBL2868 | Ki | 8.77 | 8.77 | 1.7 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 43.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 82.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 24.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 17.0 | % | Rattus norvegicus |
| T1/2 | 5.6 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vasopressin V1a receptor | Ki | = | 0.03981 | nM | 10.4 | Displacement of [3H]AVP from human V1A receptor expressed in CHO cells | 21700453 |
| Vasopressin V1a receptor | Ki | = | 1.698 | nM | 8.77 | Displacement of [3H]AVP from rat V1A receptor expressed in CHO cells | 21700453 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21700453 | 10.1016/j.bmcl.2011.05.092 | Rattus norvegicus | 4 |
| 21700453 | 10.1016/j.bmcl.2011.05.092 | Vasopressin V1a receptor | 2 |
| 21700453 | 10.1016/j.bmcl.2011.05.092 | Liver microsomes | 2 |
| 21700453 | 10.1016/j.bmcl.2011.05.092 | Caco-2 | 2 |
Data from ChEMBL 36 via Core Engine