Compound Detail
CHEMBL1807273
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CN(C)[C@H]1CC[C@H](NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)C2(c3ccc(F)cc3)CC2)CC1
Basic Information
| ChEMBL ID | CHEMBL1807273 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ANLGSZHSYWTWCO-WXFUMESZSA-N |
3
Targets
3
Activities
1
Assay Types
12
PK Parameters
9
Publications
0
Known Names
Molecular Properties
486.0
MW (Da)
4.23
ALogP
3
HBA
2
HBD
61.4
PSA (Ų)
0.59
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vasopressin V1a receptor CHEMBL1889 | Ki | 9.62 | 9.62 | 0.2 | 1 |
| Vasopressin V1a receptor CHEMBL2868 | Ki | 8.64 | 8.64 | 2.3 | 1 |
| Oxytocin receptor CHEMBL2049 | Ki | 6.42 | 6.42 | 380.2 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 37.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 66.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 49.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 23.0 | mL.min-1.kg-1 | Macaca fascicularis |
| Cmax | 72.01 | nM | Rattus norvegicus |
| Cmax | 84.36 | nM | Macaca fascicularis |
| F | 30.0 | % | Rattus norvegicus |
| F | 20.0 | % | Macaca fascicularis |
| T1/2 | 3.1 | hr | Rattus norvegicus |
| T1/2 | 4.8 | hr | Macaca fascicularis |
| Tmax | 5.8 | hr | Rattus norvegicus |
| Tmax | 2.7 | hr | Macaca fascicularis |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vasopressin V1a receptor | Ki | = | 0.2399 | nM | 9.62 | Displacement of [3H]AVP from human V1A receptor expressed in CHO cells | 21700453 |
| Vasopressin V1a receptor | Ki | = | 2.291 | nM | 8.64 | Displacement of [3H]AVP from rat V1A receptor expressed in CHO cells | 21700453 |
| Oxytocin receptor | Ki | = | 380.19 | nM | 6.42 | Displacement of [3H]OT from human OT receptor expressed in CHO cells | 21700453 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21700453 | 10.1016/j.bmcl.2011.05.092 | Rattus norvegicus | 9 |
| 21700453 | 10.1016/j.bmcl.2011.05.092 | Cynomolgus monkey | 6 |
| 21700453 | 10.1016/j.bmcl.2011.05.092 | Vasopressin V1a receptor | 3 |
| 21700453 | 10.1016/j.bmcl.2011.05.092 | Liver microsomes | 2 |
| 21700453 | 10.1016/j.bmcl.2011.05.092 | Caco-2 | 2 |
| 21700453 | 10.1016/j.bmcl.2011.05.092 | Vasopressin V2 receptor | 1 |
| 21700453 | 10.1016/j.bmcl.2011.05.092 | Vasopressin V1b receptor | 1 |
| 21700453 | 10.1016/j.bmcl.2011.05.092 | Oxytocin receptor | 1 |
| 21700453 | 10.1016/j.bmcl.2011.05.092 | Nucleic Acid | 1 |
Data from ChEMBL 36 via Core Engine