Compound Detail
CHEMBL1684573
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Basic Information
| ChEMBL ID | CHEMBL1684573 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NQOZPTYIJQUKTJ-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
5
PK Parameters
6
Publications
0
Known Names
Molecular Properties
492.6
MW (Da)
3.85
ALogP
7
HBA
1
HBD
85.7
PSA (Ų)
0.43
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vasopressin V1b receptor CHEMBL2659 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Vasopressin V1b receptor CHEMBL1921 | IC50 | 8.52 | 8.52 | 3.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 759.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 515.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 43.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 55.0 | % | Rattus norvegicus |
| T1/2 | 1.2 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vasopressin V1b receptor | IC50 | = | 2.0 | nM | 8.7 | Displacement of [3H]AVP from rat vasopressin V1b receptor expressed in CHO cells... | 21353540 |
| Vasopressin V1b receptor | IC50 | = | 3.0 | nM | 8.52 | Displacement of [3H]AVP from human V1b receptor expressed in CHO cells co-expres... | 21353540 |
| Vasopressin V1b receptor | IC50 | = | 3.0 | nM | 8.52 | Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cel... | 21353540 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21353540 | 10.1016/j.bmcl.2010.12.081 | Rattus norvegicus | 6 |
| 21353540 | 10.1016/j.bmcl.2010.12.081 | Vasopressin V1b receptor | 3 |
| 21353540 | 10.1016/j.bmcl.2010.12.081 | Liver microsomes | 2 |
| 21353540 | 10.1016/j.bmcl.2010.12.081 | Vasopressin V1a receptor | 1 |
| 21353540 | 10.1016/j.bmcl.2010.12.081 | Vasopressin V2 receptor | 1 |
| 21353540 | 10.1016/j.bmcl.2010.12.081 | Oxytocin receptor | 1 |
Data from ChEMBL 36 via Core Engine