Compound Detail
CHEMBL105961
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O=C(Nc1ccc(C(=O)N2C[C@@H]3C4CCC(C4)N3Cc3cc(Cl)ccc32)cc1)c1ccccc1Cl
Basic Information
| ChEMBL ID | CHEMBL105961 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VQWKLAGSQRNMCB-WHJRKYDLSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
506.4
MW (Da)
6.26
ALogP
3
HBA
1
HBD
52.6
PSA (Ų)
0.46
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.3
Ki 2 meas. best 7.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vasopressin V1a receptor CHEMBL1889 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Vasopressin V2 receptor CHEMBL1790 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Vasopressin V2 receptor CHEMBL1790 | Ki | 7.5 | 7.5 | 32.0 | 1 |
| Vasopressin V1a receptor CHEMBL1889 | Ki | 6.89 | 6.89 | 130.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vasopressin V1a receptor | IC50 | = | 5.0 | nM | 8.3 | Inhibition of [3H]Arg-vasopressin binding to recombinant human vasopressin V1a r... | 12372506 |
| Vasopressin V2 receptor | IC50 | = | 10.0 | nM | 8.0 | Inhibition of [3H]Arg-vasopressin binding to recombinant human vasopressin V2 re... | 12372506 |
| Vasopressin V2 receptor | Ki | = | 32.0 | nM | 7.5 | Inhibition of AVP mediated activation of human vasopressin V2 receptor expressed... | 12372506 |
| Vasopressin V1a receptor | Ki | = | 130.0 | nM | 6.89 | Inhibition of AVP mediated activation of human vasopressin V1a receptor expresse... | 12372506 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12372506 | 10.1016/s0960-894x(02)00649-2 | Vasopressin V2 receptor | 2 |
| 12372506 | 10.1016/s0960-894x(02)00649-2 | Vasopressin V1a receptor | 2 |
Data from ChEMBL 36 via Core Engine