Compound Detail
CHEMBL1779417
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COc1ccc(S(=O)(=O)N2C(=O)[C@@](c3cc(CN4CCCC4)ccc3OC)(N3CCC[C@H]3c3ncco3)c3cc(Cl)ccc32)cc1
Basic Information
| ChEMBL ID | CHEMBL1779417 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NUWNAUVHMPVPKS-BFGHFXMOSA-N |
3
Targets
3
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
663.2
MW (Da)
5.76
ALogP
9
HBA
0
HBD
105.4
PSA (Ų)
0.22
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vasopressin V1b receptor CHEMBL1921 | Ki | 8.92 | 8.92 | 1.2 | 1 |
| Oxytocin receptor CHEMBL2049 | Ki | 6.77 | 6.77 | 170.0 | 1 |
| Vasopressin V1a receptor CHEMBL1889 | Ki | 6.71 | 6.71 | 193.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 80.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 164.0 | mL.min-1.g-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vasopressin V1b receptor | Ki | = | 1.2 | nM | 8.92 | Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cel... | 21605973 |
| Oxytocin receptor | Ki | = | 170.0 | nM | 6.77 | Displacement of radiolabeled oxytocin from human oxytocin receptor expressed in ... | 21605973 |
| Vasopressin V1a receptor | Ki | = | 193.0 | nM | 6.71 | 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 | 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 | Vasopressin V2 receptor | 1 |
Data from ChEMBL 36 via Core Engine