Compound Detail
CHEMBL330005
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O=C(Nc1ccc(C(=O)N2CC3CSCCN3Cc3ccccc32)c(Cl)c1)c1ccc(F)cc1-c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL330005 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IBRRMWAYJVCIAO-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
572.1
MW (Da)
6.98
ALogP
4
HBA
1
HBD
52.6
PSA (Ų)
0.29
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vasopressin V2 receptor CHEMBL1790 | Ki | 8.43 | 8.43 | 3.7 | 1 |
| Vasopressin V1a receptor CHEMBL1889 | Ki | 6.39 | 6.39 | 410.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vasopressin V2 receptor | Ki | = | 3.7 | nM | 8.43 | Inhibition of [3H]AVP binding to recombinant human vasopressin V2 receptor | 15125926 |
| Vasopressin V1a receptor | Ki | = | 410.0 | nM | 6.39 | Inhibition of [3H]AVP binding to recombinant human vasopressin V1a receptor | 15125926 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15125926 | 10.1016/j.bmcl.2004.03.083 | Vasopressin V1a receptor | 1 |
| 15125926 | 10.1016/j.bmcl.2004.03.083 | Vasopressin V2 receptor | 1 |
Data from ChEMBL 36 via Core Engine