Compound Detail
CHEMBL421180
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O=C(Nc1ccc(C(=O)N2CC3CSCCN3Cc3ccccc32)c(Cl)c1)c1cc(F)ccc1-c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL421180 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NEYSVVNYBJMIKL-UHFFFAOYSA-N |
2
Targets
3
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 3 meas. best 7.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vasopressin V2 receptor CHEMBL1790 | Ki | 7.43 | 7.295 | 37.0 | 2 |
| Vasopressin V1a receptor CHEMBL1889 | Ki | 4.85 | 4.85 | 14000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vasopressin V2 receptor | Ki | = | 37.0 | nM | 7.43 | Inhibition of [3H]AVP binding to recombinant human vasopressin V2 receptor | 15125926 |
| Vasopressin V2 receptor | Ki | = | 70.0 | nM | 7.16 | Inhibition of 1 nM AVP-induced cAMP accumulation in cells expressing human vasop... | 15125926 |
| Vasopressin V1a receptor | Ki | = | 14000.0 | nM | 4.85 | Inhibition of 1 nM AVP-induced calcium mobilisation in cells expressing human va... | 15125926 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15125926 | 10.1016/j.bmcl.2004.03.083 | Vasopressin V1a receptor | 2 |
| 15125926 | 10.1016/j.bmcl.2004.03.083 | Vasopressin V2 receptor | 2 |
Data from ChEMBL 36 via Core Engine