Compound Detail
CHEMBL590175
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Cc1cc(C(=O)N2Cc3cccn3Cc3ccccc32)ccc1CNC(=O)N1CCC[C@H]1C(=S)N1CCCN(C)CC1
Basic Information
| ChEMBL ID | CHEMBL590175 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XTIWITBMTVGYLG-PMERELPUSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
584.8
MW (Da)
4.64
ALogP
5
HBA
1
HBD
64.1
PSA (Ų)
0.45
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 5.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxytocin receptor CHEMBL2049 | Ki | 5.6 | 5.6 | 2500.0 | 1 |
| Vasopressin V2 receptor CHEMBL1790 | Ki | 5.47 | 5.47 | 3400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxytocin receptor | Ki | = | 2500.0 | nM | 5.6 | Displacement of [3H]AVP from human oxytocin receptor expressed in CHO cells | 20104850 |
| Vasopressin V2 receptor | Ki | = | 3400.0 | nM | 5.47 | Displacement of [3H]AVP from human vasopressin V2 receptor expressed in CHO cell... | 20104850 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20104850 | 10.1021/jm901084f | Oxytocin receptor | 5 |
| 20104850 | 10.1021/jm901084f | Vasopressin V2 receptor | 4 |
| 20104850 | 10.1021/jm901084f | Vasopressin V1a receptor | 3 |
Data from ChEMBL 36 via Core Engine