Compound Detail
CHEMBL4203314
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Basic Information
| ChEMBL ID | CHEMBL4203314 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NFSHIEFKZIGMCW-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
475.6
MW (Da)
2.52
ALogP
6
HBA
3
HBD
111.6
PSA (Ų)
0.53
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.3
Ki 1 meas. best 6.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vasopressin V1a receptor CHEMBL1889 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
| Oxytocin receptor CHEMBL2049 | Ki | 6.38 | 6.38 | 417.0 | 1 |
| Oxytocin receptor CHEMBL2049 | IC50 | 6.11 | 6.11 | 775.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vasopressin V1a receptor | IC50 | = | 50.0 | nM | 7.3 | Antagonist activity at human V1A receptor expressed in HEK cells assessed as inh... | 30199637 |
| Oxytocin receptor | Ki | = | 417.0 | nM | 6.38 | Displacement of DY647 from SNAP-tagged OTR receptor (unknown origin) expressed i... | 30199637 |
| Oxytocin receptor | IC50 | = | 775.0 | nM | 6.11 | Antagonist activity at human OTR expressed in HEK cells assessed as inhibition o... | 30199637 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30199637 | 10.1021/acs.jmedchem.8b00697 | Vasopressin V1a receptor | 3 |
| 30199637 | 10.1021/acs.jmedchem.8b00697 | Vasopressin V2 receptor | 3 |
| 30199637 | 10.1021/acs.jmedchem.8b00697 | Oxytocin receptor | 3 |
Data from ChEMBL 36 via Core Engine