Compound Detail
CHEMBL1779414
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COc1ccc(S(=O)(=O)N2C(=O)[C@@](c3cccnc3OC)(N3CCCC3c3nccs3)c3cc(Cl)ccc32)c(OC)c1
Basic Information
| ChEMBL ID | CHEMBL1779414 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YTAMJXNYZKCVAK-IZCXSWDTSA-N |
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
2
Publications
0
Known Names
Molecular Properties
627.1
MW (Da)
5.03
ALogP
10
HBA
0
HBD
111.2
PSA (Ų)
0.27
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 6.56
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vasopressin V1b receptor CHEMBL1921 | Ki | 6.56 | 6.56 | 276.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 373.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 476.0 | 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 | = | 276.0 | nM | 6.56 | Displacement of [3H]AVP from human vasopressin V1b 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 |
Data from ChEMBL 36 via Core Engine