Compound Detail
CHEMBL601930
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Cc1cc(C(=O)N2CCC(N3C(=O)OCc4ccccc43)CC2)ccc1CNC(=O)N1CCC[C@H]1C(=S)N1CCCN(C)CC1
Basic Information
| ChEMBL ID | CHEMBL601930 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DSXLXIPPBYSPSK-PMERELPUSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
632.8
MW (Da)
4.40
ALogP
6
HBA
1
HBD
88.7
PSA (Ų)
0.49
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 6.61
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxytocin receptor CHEMBL2049 | Ki | 6.61 | 6.61 | 245.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxytocin receptor | Ki | = | 245.0 | nM | 6.61 | 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 V1a receptor | 3 |
| 20104850 | 10.1021/jm901084f | Oxytocin receptor | 3 |
| 20104850 | 10.1021/jm901084f | Vasopressin V2 receptor | 2 |
Data from ChEMBL 36 via Core Engine