Compound Detail
CHEMBL2113210
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CCCCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C2\C(=O)Nc3ccccc32)c2ccc(Cl)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL2113210 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SRGYYVFVMRNETP-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
541.0
MW (Da)
4.19
ALogP
6
HBA
2
HBD
117.2
PSA (Ų)
0.30
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxytocin receptor CHEMBL2049 | Ki | 7.75 | 7.75 | 17.8 | 2 |
| Vasopressin V1a receptor CHEMBL1889 | Ki | 5.4 | 5.4 | 3980.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxytocin receptor | Ki | = | 18.0 | nM | 7.75 | Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in ... | 16302826 |
| Oxytocin receptor | Ki | = | 17.78 | nM | 7.75 | Inhibition of oxytocin receptor (unknown origin) | - |
| Vasopressin V1a receptor | Ki | = | 3980.0 | nM | 5.4 | 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 |
| - | 10.1039/C5MD00566C | Oxytocin receptor | 1 |
Data from ChEMBL 36 via Core Engine