Compound Detail
CHEMBL1684574
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Basic Information
| ChEMBL ID | CHEMBL1684574 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MOMPUOVKLQCIDO-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
9
PK Parameters
8
Publications
0
Known Names
Molecular Properties
497.0
MW (Da)
4.50
ALogP
6
HBA
1
HBD
76.5
PSA (Ų)
0.44
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vasopressin V1b receptor CHEMBL2659 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Vasopressin V1b receptor CHEMBL1921 | IC50 | 8.22 | 8.22 | 6.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 980.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 2565.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1013.0 | ng.hr.mL-1 | Homo sapiens |
| CL | 36.3 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 158.94 | nM | Homo sapiens |
| F | 53.0 | % | Rattus norvegicus |
| T1/2 | 3.8 | hr | Rattus norvegicus |
| T1/2 | 11.5 | hr | Homo sapiens |
| Tmax | 3.0 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vasopressin V1b receptor | IC50 | = | 4.0 | nM | 8.4 | Displacement of [3H]AVP from rat vasopressin V1b receptor expressed in CHO cells... | 21353540 |
| Vasopressin V1b receptor | IC50 | = | 6.0 | nM | 8.22 | Displacement of [3H]AVP from human V1b receptor expressed in CHO cells co-expres... | 21353540 |
| Vasopressin V1b receptor | IC50 | = | 6.0 | nM | 8.22 | 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 | 8 |
| 21353540 | 10.1016/j.bmcl.2010.12.081 | Homo sapiens | 4 |
| 21353540 | 10.1016/j.bmcl.2010.12.081 | Vasopressin V1b receptor | 3 |
| 21353540 | 10.1016/j.bmcl.2010.12.081 | Liver microsomes | 1 |
| 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 |
| 21353540 | 10.1016/j.bmcl.2010.12.081 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine