Compound Detail
CHEMBL543854
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Cl.O=C(Nc1ccc(C(=O)N2C[C@H]3COCCN3Cc3ccccc32)c(Cl)c1)c1ccccc1-c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL543854 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NTTUAEGHFUAPMK-UQIIZPHYSA-N |
| Parent Compound | CHEMBL1192593 |
| Active Moiety | CHEMBL1192593 |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
538.0
MW (Da)
6.12
ALogP
4
HBA
1
HBD
61.9
PSA (Ų)
0.34
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vasopressin V2 receptor CHEMBL1790 | Ki | 9.05 | 8.725 | 0.9 | 2 |
| Vasopressin V1a receptor CHEMBL1889 | Ki | 7.62 | 6.92 | 24.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vasopressin V2 receptor | Ki | = | 0.9 | nM | 9.05 | Inhibition of [3H]AVP binding to recombinant human vasopressin V2 receptor | 15125926 |
| Vasopressin V2 receptor | Ki | = | 4.0 | nM | 8.4 | Inhibition of 1 nM AVP-induced cAMP accumulation in cells expressing human vasop... | 15125926 |
| Vasopressin V1a receptor | Ki | = | 24.0 | nM | 7.62 | Inhibition of [3H]AVP binding to recombinant human vasopressin V1a receptor | 15125926 |
| Vasopressin V1a receptor | Ki | = | 600.0 | nM | 6.22 | 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