Compound Detail
CHEMBL4205046
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Basic Information
| ChEMBL ID | CHEMBL4205046 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WLSCYTZXIQSDLZ-UHFFFAOYSA-N |
3
Targets
7
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
408.9
MW (Da)
4.91
ALogP
4
HBA
1
HBD
67.2
PSA (Ų)
0.65
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.89
Ki 3 meas. best 7.42
EC50 1 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vasopressin V2 receptor CHEMBL1790 | EC50 | 8.4 | 8.4 | 4.0 | 1 |
| Vasopressin V2 receptor CHEMBL1790 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
| Vasopressin V1a receptor CHEMBL1889 | IC50 | 7.72 | 7.72 | 19.0 | 1 |
| Oxytocin receptor CHEMBL2049 | IC50 | 7.43 | 7.43 | 37.0 | 1 |
| Vasopressin V2 receptor CHEMBL1790 | Ki | 7.42 | 7.42 | 38.0 | 1 |
| Vasopressin V1a receptor CHEMBL1889 | Ki | 6.62 | 6.62 | 239.0 | 1 |
| Oxytocin receptor CHEMBL2049 | Ki | 6.49 | 6.49 | 325.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vasopressin V2 receptor | EC50 | = | 4.0 | nM | 8.4 | Agonist activity at human V2 receptor expressed in human HeLa cells assessed as ... | 30199637 |
| Vasopressin V2 receptor | IC50 | = | 13.0 | nM | 7.89 | Antagonist activity at human V2 receptor expressed in human HeLa cells assessed ... | 30199637 |
| Vasopressin V1a receptor | IC50 | = | 19.0 | nM | 7.72 | Antagonist activity at human V1A receptor expressed in human HeLa cells assessed... | 30199637 |
| Oxytocin receptor | IC50 | = | 37.0 | nM | 7.43 | Antagonist activity at OXR receptor (unknown origin) | 30199637 |
| Vasopressin V2 receptor | Ki | = | 38.0 | nM | 7.42 | Displacement of [3H]-AVP from human V2 receptor expressed in CHO cell membranes ... | 30199637 |
| Vasopressin V1a receptor | Ki | = | 239.0 | nM | 6.62 | Displacement of [3H]-AVP from human V1A receptor expressed in CHO cell membranes... | 30199637 |
| Oxytocin receptor | Ki | = | 325.0 | nM | 6.49 | Displacement of [3H]-AVP from human OXR receptor expressed in CHO cell membranes... | 30199637 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30199637 | 10.1021/acs.jmedchem.8b00697 | Vasopressin V2 receptor | 6 |
| 30199637 | 10.1021/acs.jmedchem.8b00697 | Vasopressin V1a receptor | 4 |
| 30199637 | 10.1021/acs.jmedchem.8b00697 | Oxytocin receptor | 4 |
| 30199637 | 10.1021/acs.jmedchem.8b00697 | Unchecked | 2 |
| 30199637 | 10.1021/acs.jmedchem.8b00697 | Vasopressin V1b receptor | 1 |
Data from ChEMBL 36 via Core Engine