Compound Detail
CHEMBL2113179
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O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(CCCO)cc1)N/N=C1\C(=O)Nc2ccccc21
Basic Information
| ChEMBL ID | CHEMBL2113179 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VMLXQVRAOYTIFJ-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
527.0
MW (Da)
2.93
ALogP
6
HBA
3
HBD
128.2
PSA (Ų)
0.37
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.5
Ki 2 meas. best 8.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxytocin receptor CHEMBL2049 | Ki | 8.39 | 8.39 | 4.1 | 1 |
| Oxytocin receptor CHEMBL2049 | IC50 | 7.5 | 7.5 | 32.0 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 6.46 | 6.46 | 345.0 | 1 |
| Vasopressin V1a receptor CHEMBL1889 | Ki | 6.21 | 6.21 | 615.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxytocin receptor | Ki | = | 4.1 | nM | 8.39 | Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in ... | 16302826 |
| Oxytocin receptor | IC50 | = | 32.0 | nM | 7.5 | Inhibitory activity against human Oxytocin induced intracellular Calcium mobiliz... | 16302826 |
| Cytochrome P450 2C19 | IC50 | = | 50.0 | nM | 7.3 | Inhibitory activity against cytochrome P450 2C19 isoform | 16302826 |
| Cytochrome P450 2C9 | IC50 | = | 345.0 | nM | 6.46 | Inhibitory activity against cytochrome P450 2C9 isoform | 16302826 |
| Vasopressin V1a receptor | Ki | = | 615.0 | nM | 6.21 | 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 | Cytochrome P450 2C9 | 1 |
| 16302826 | 10.1021/jm050645f | Cytochrome P450 2C19 | 1 |
Data from ChEMBL 36 via Core Engine