Compound Detail
CHEMBL583084
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COc1ccc(CNC2CCN(S(=O)(=O)CCC3CCc4ccccc4N3S(=O)(=O)c3ccc(OC)cc3OC)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL583084 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RAHQNTORFBTXPI-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
643.8
MW (Da)
4.20
ALogP
8
HBA
1
HBD
114.5
PSA (Ų)
0.31
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vasopressin V1b receptor CHEMBL2659 | Ki | 6.2 | 6.2 | 637.0 | 1 |
| Vasopressin V1b receptor CHEMBL1921 | Ki | 6.03 | 6.03 | 939.0 | 1 |
| Vasopressin V1a receptor CHEMBL1889 | Ki | 5.31 | 5.31 | 4926.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vasopressin V1b receptor | Ki | = | 637.0 | nM | 6.2 | Displacement of [3H]Arg8-vasopressin from rat vasopressin V1b receptor expressed... | 19800231 |
| Vasopressin V1b receptor | Ki | = | 939.0 | nM | 6.03 | Displacement of [3H]Arg8-vasopressin from human vasopressin V1b receptor express... | 19800231 |
| Vasopressin V1a receptor | Ki | = | 4926.0 | nM | 5.31 | Displacement of [3H]Arg8-vasopressin from human vasopressin V1a receptor express... | 19800231 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19800231 | 10.1016/j.bmcl.2009.09.050 | Vasopressin V1b receptor | 2 |
| 19800231 | 10.1016/j.bmcl.2009.09.050 | Vasopressin V1a receptor | 1 |
Data from ChEMBL 36 via Core Engine