Compound Detail
CHEMBL1779419
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CNCc1ccc(OC)c([C@@]2(N3CCC[C@H]3c3ncco3)C(=O)N(S(=O)(=O)c3ccc(OC)cc3)c3ccc(Cl)cc32)c1
Basic Information
| ChEMBL ID | CHEMBL1779419 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CCDGXHHJZYGCCT-JTSJOTPCSA-N |
3
Targets
3
Activities
1
Assay Types
5
PK Parameters
7
Publications
0
Known Names
Molecular Properties
623.1
MW (Da)
4.88
ALogP
9
HBA
1
HBD
114.2
PSA (Ų)
0.28
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vasopressin V1b receptor CHEMBL1921 | Ki | 8.41 | 8.41 | 3.9 | 1 |
| Oxytocin receptor CHEMBL2049 | Ki | 6.87 | 6.87 | 135.0 | 1 |
| Vasopressin V1a receptor CHEMBL1889 | Ki | 6.61 | 6.61 | 243.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 64.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 62.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 50.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 68.0 | % | Rattus norvegicus |
| T1/2 | 3.3 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vasopressin V1b receptor | Ki | = | 3.9 | nM | 8.41 | Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cel... | 21605973 |
| Oxytocin receptor | Ki | = | 135.0 | nM | 6.87 | Displacement of radiolabeled oxytocin from human oxytocin receptor expressed in ... | 21605973 |
| Vasopressin V1a receptor | Ki | = | 243.0 | nM | 6.61 | Displacement of [3H]AVP from human vasopressin V1a receptor expressed in CHO cel... | 21605973 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21605973 | 10.1016/j.bmcl.2011.03.012 | Rattus norvegicus | 5 |
| 21605973 | 10.1016/j.bmcl.2011.03.012 | Liver microsomes | 2 |
| 21605973 | 10.1016/j.bmcl.2011.03.012 | Vasopressin V1b receptor | 1 |
| 21605973 | 10.1016/j.bmcl.2011.03.012 | Vasopressin V1a receptor | 1 |
| 21605973 | 10.1016/j.bmcl.2011.03.012 | Oxytocin receptor | 1 |
| 21605973 | 10.1016/j.bmcl.2011.03.012 | ADMET | 1 |
| 21605973 | 10.1016/j.bmcl.2011.03.012 | Vasopressin V2 receptor | 1 |
Data from ChEMBL 36 via Core Engine