Compound Detail
CHEMBL2113212
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CCCc1ccc(S(=O)(=O)N(CC(=O)N/N=C2\C(=O)Nc3ccccc32)c2ccc(Cl)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL2113212 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BCDJDRUARAADBL-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
511.0
MW (Da)
3.96
ALogP
5
HBA
2
HBD
107.9
PSA (Ų)
0.45
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxytocin receptor CHEMBL2049 | Ki | 7.44 | 7.44 | 36.0 | 1 |
| Vasopressin V1a receptor CHEMBL1889 | Ki | 5.67 | 5.67 | 2120.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxytocin receptor | Ki | = | 36.0 | nM | 7.44 | Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in ... | 16302826 |
| Vasopressin V1a receptor | Ki | = | 2120.0 | nM | 5.67 | Displacement of [125I]LVA antagonist from human vasopressin 1a receptor expresse... | 16302826 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16302826 | 10.1021/jm050645f | Oxytocin receptor | 1 |
| 16302826 | 10.1021/jm050645f | Vasopressin V1a receptor | 1 |
| 16302826 | 10.1021/jm050645f | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine