Compound Detail
CHEMBL2113211
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COCCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C2\C(=O)Nc3ccccc32)c2ccc(Cl)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL2113211 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BLNZMQLSYBZPRO-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
543.0
MW (Da)
3.03
ALogP
7
HBA
2
HBD
126.4
PSA (Ų)
0.30
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.15
IC50 1 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxytocin receptor CHEMBL2049 | Ki | 8.15 | 8.15 | 7.0 | 2 |
| Oxytocin receptor CHEMBL2049 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
| Oxytocin receptor CHEMBL3996 | Ki | 7.48 | 7.48 | 33.0 | 1 |
| Vasopressin V1a receptor CHEMBL1889 | Ki | 5.93 | 5.93 | 1180.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxytocin receptor | Ki | = | 7.0 | nM | 8.15 | Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in ... | 16302826 |
| Oxytocin receptor | Ki | = | 7.079 | nM | 8.15 | Inhibition of oxytocin receptor (unknown origin) | - |
| Oxytocin receptor | IC50 | = | 8.0 | nM | 8.1 | Inhibitory activity against human Oxytocin induced intracellular Calcium mobiliz... | 16302826 |
| Oxytocin receptor | Ki | = | 33.0 | nM | 7.48 | Displacement of [125I]OVTA antagonist from rat oxytocin receptor expressed in HE... | 16302826 |
| Vasopressin V1a receptor | Ki | = | 1180.0 | nM | 5.93 | 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 | 3 |
| 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 | ADMET | 1 |
| - | 10.1039/C5MD00566C | Oxytocin receptor | 1 |
Data from ChEMBL 36 via Core Engine