Compound Detail
CHEMBL583081
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COc1ccc(S(=O)(=O)N2c3ccccc3CCC2CCS(=O)(=O)N2CCC(NCc3cccs3)CC2)c(OC)c1
Basic Information
| ChEMBL ID | CHEMBL583081 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NECPFYMUAUYSCZ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
619.8
MW (Da)
4.25
ALogP
8
HBA
1
HBD
105.2
PSA (Ų)
0.34
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vasopressin V1b receptor CHEMBL2659 | Ki | 7.64 | 7.64 | 23.0 | 1 |
| Vasopressin V1b receptor CHEMBL1921 | Ki | 7.18 | 7.18 | 66.0 | 1 |
| Vasopressin V1a receptor CHEMBL1889 | Ki | 6.14 | 6.14 | 720.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vasopressin V1b receptor | Ki | = | 23.0 | nM | 7.64 | Displacement of [3H]Arg8-vasopressin from rat vasopressin V1b receptor expressed... | 19800231 |
| Vasopressin V1b receptor | Ki | = | 66.0 | nM | 7.18 | Displacement of [3H]Arg8-vasopressin from human vasopressin V1b receptor express... | 19800231 |
| Vasopressin V1a receptor | Ki | = | 720.0 | nM | 6.14 | 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