Compound Detail
CHEMBL2113208
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COCCOCCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C2\C(=O)Nc3ccccc32)c2ccc(Cl)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL2113208 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SYQHKFJZYINWHL-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
587.0
MW (Da)
3.05
ALogP
8
HBA
2
HBD
135.6
PSA (Ų)
0.23
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.52
IC50 2 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxytocin receptor CHEMBL2049 | Ki | 8.52 | 8.52 | 3.0 | 2 |
| Oxytocin receptor CHEMBL2049 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| Oxytocin receptor CHEMBL3996 | Ki | 7.92 | 7.92 | 12.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 6.48 | 6.48 | 330.0 | 1 |
| Vasopressin V1a receptor CHEMBL1889 | Ki | 6.29 | 6.29 | 511.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxytocin receptor | Ki | = | 3.0 | nM | 8.52 | Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in ... | 16302826 |
| Oxytocin receptor | Ki | = | 3.02 | nM | 8.52 | Inhibition of oxytocin receptor (unknown origin) | - |
| Oxytocin receptor | IC50 | = | 7.0 | nM | 8.15 | Inhibitory activity against human Oxytocin induced intracellular Calcium mobiliz... | 16302826 |
| Oxytocin receptor | Ki | = | 12.0 | nM | 7.92 | Displacement of [125I]OVTA antagonist from rat oxytocin receptor expressed in HE... | 16302826 |
| Cytochrome P450 2C9 | IC50 | = | 330.0 | nM | 6.48 | Inhibitory activity against cytochrome P450 2C9 isoform | 16302826 |
| Vasopressin V1a receptor | Ki | = | 511.0 | nM | 6.29 | 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 | 6 |
| 16302826 | 10.1021/jm050645f | No relevant target | 2 |
| 16302826 | 10.1021/jm050645f | Vasopressin V1a receptor | 1 |
| 16302826 | 10.1021/jm050645f | Unchecked | 1 |
| 16302826 | 10.1021/jm050645f | Liver microsomes | 1 |
| 16302826 | 10.1021/jm050645f | Rattus norvegicus | 1 |
| 16302826 | 10.1021/jm050645f | Cytochrome P450 2C9 | 1 |
| - | 10.1039/C5MD00566C | Oxytocin receptor | 1 |
Data from ChEMBL 36 via Core Engine