Compound Detail
CHEMBL332447
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Basic Information
| ChEMBL ID | CHEMBL332447 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | INGXCNVWWKKWOO-LJQANCHMSA-N |
3
Targets
5
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
454.0
MW (Da)
5.38
ALogP
3
HBA
1
HBD
52.6
PSA (Ų)
0.66
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.64
Ki 2 meas. best 7.04
EC50 1 meas. best 6.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vasopressin V2 receptor CHEMBL1790 | Ki | 7.04 | 7.04 | 91.9 | 1 |
| Vasopressin V2 receptor CHEMBL1790 | EC50 | 6.72 | 6.72 | 189.0 | 1 |
| Vasopressin V2 receptor CHEMBL3766 | IC50 | 6.64 | 6.64 | 230.0 | 1 |
| Vasopressin V2 receptor CHEMBL1790 | IC50 | 6.48 | 6.48 | 330.0 | 1 |
| Vasopressin V1a receptor CHEMBL1889 | Ki | 6.09 | 6.09 | 819.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vasopressin V2 receptor | Ki | = | 91.9 | nM | 7.04 | Displacement of [3H]-AVP from human V2 receptor expressed in human HeLa cell mem... | 30199637 |
| Vasopressin V2 receptor | EC50 | = | 189.0 | nM | 6.72 | Agonist activity at human V2 receptor expressed in human HeLa cells assessed as ... | 30199637 |
| Vasopressin V2 receptor | IC50 | = | 230.0 | nM | 6.64 | Binding affinity against Vasopressin V2 receptor was determined in Brattleboro r... | 12166952 |
| Vasopressin V2 receptor | IC50 | = | 330.0 | nM | 6.48 | Binding affinity against human Vasopressin V2 receptor expressed in HeLa cells w... | 12166952 |
| Vasopressin V1a receptor | Ki | = | 819.0 | nM | 6.09 | Displacement of [3H]-AVP from human V1A receptor expressed in human HeLa cell me... | 30199637 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12166952 | 10.1021/jm020133q | Vasopressin V2 receptor | 3 |
| 30199637 | 10.1021/acs.jmedchem.8b00697 | Vasopressin V2 receptor | 2 |
| 15357997 | 10.1016/j.bmcl.2004.04.107 | Unchecked | 1 |
| 30199637 | 10.1021/acs.jmedchem.8b00697 | Vasopressin V1b receptor | 1 |
| 30199637 | 10.1021/acs.jmedchem.8b00697 | Vasopressin V1a receptor | 1 |
Data from ChEMBL 36 via Core Engine