Compound Detail
CHEMBL539285
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Cl.O=C(Nc1ccc(C(=O)N2C[C@H]3CSCCN3Cc3ccccc32)c(Cl)c1)c1ccccc1-c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL539285 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JTGGAFQKSNSCJZ-UQIIZPHYSA-N |
| Parent Compound | CHEMBL1189693 |
| Active Moiety | CHEMBL1189693 |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
554.1
MW (Da)
6.84
ALogP
4
HBA
1
HBD
52.6
PSA (Ų)
0.30
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vasopressin V2 receptor CHEMBL1790 | Ki | 8.43 | 8.1 | 3.7 | 2 |
| Vasopressin V1a receptor CHEMBL1889 | Ki | 6.6 | 5.725 | 250.0 | 2 |
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 V2 receptor | Ki | = | 17.0 | nM | 7.77 | Inhibition of 1 nM AVP-induced cAMP accumulation in cells expressing human vasop... | 15125926 |
| Vasopressin V1a receptor | Ki | = | 250.0 | nM | 6.6 | Inhibition of [3H]AVP binding to recombinant human vasopressin V1a receptor | 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