Compound Detail
CHEMBL602872
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Cc1cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)ccc1NC(=O)c1ccccc1-c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL602872 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UILRVXAQZKZLBN-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
513.6
MW (Da)
6.55
ALogP
5
HBA
2
HBD
79.3
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 8.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vasopressin V2 receptor CHEMBL1790 | Ki | 8.19 | 8.19 | 6.4 | 1 |
| Vasopressin V1a receptor CHEMBL1889 | Ki | 7.43 | 7.43 | 37.0 | 1 |
| Oxytocin receptor CHEMBL2049 | Ki | 6.96 | 6.96 | 111.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vasopressin V2 receptor | Ki | = | 6.4 | nM | 8.19 | Displacement of [3H]AVP from human vasopressin V2 receptor expressed in CHO cell... | 20104850 |
| Vasopressin V1a receptor | Ki | = | 37.0 | nM | 7.43 | Displacement of [3H]AVP from human vasopressin V1a receptor expressed in CHO cel... | 20104850 |
| Oxytocin receptor | Ki | = | 111.0 | nM | 6.96 | Displacement of [3H]AVP from human oxytocin receptor expressed in CHO cells | 20104850 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20104850 | 10.1021/jm901084f | Vasopressin V2 receptor | 3 |
| 20104850 | 10.1021/jm901084f | Oxytocin receptor | 3 |
| 20104850 | 10.1021/jm901084f | Vasopressin V1a receptor | 3 |
Data from ChEMBL 36 via Core Engine