Compound Detail
CHEMBL601931
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Basic Information
| ChEMBL ID | CHEMBL601931 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MJHMGTYNRCLWJK-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
418.9
MW (Da)
4.47
ALogP
6
HBA
1
HBD
68.0
PSA (Ų)
0.52
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 7.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxytocin receptor CHEMBL2049 | Ki | 7.77 | 7.77 | 17.0 | 2 |
| Vasopressin V1a receptor CHEMBL1889 | Ki | 7.57 | 7.57 | 27.0 | 2 |
| Vasopressin V2 receptor CHEMBL1790 | Ki | 7.54 | 7.54 | 29.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxytocin receptor | Ki | = | 17.0 | nM | 7.77 | Displacement of [3H]AVP from human oxytocin receptor expressed in CHO cells | 20104850 |
| Oxytocin receptor | Ki | = | 17.0 | nM | 7.77 | Displacement of [3H]-AVP from human OXR receptor expressed in CHO cell membranes... | 30199637 |
| Vasopressin V1a receptor | Ki | = | 27.0 | nM | 7.57 | Displacement of [3H]AVP from human vasopressin V1a receptor expressed in CHO cel... | 20104850 |
| Vasopressin V1a receptor | Ki | = | 27.0 | nM | 7.57 | Displacement of [3H]-AVP from human V1A receptor expressed in CHO cell membranes... | 30199637 |
| Vasopressin V2 receptor | Ki | = | 29.0 | nM | 7.54 | Displacement of [3H]AVP from human vasopressin V2 receptor expressed in CHO cell... | 20104850 |
| Vasopressin V2 receptor | Ki | = | 29.0 | nM | 7.54 | Displacement of [3H]-AVP from human V2 receptor expressed in CHO cell membranes ... | 30199637 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20104850 | 10.1021/jm901084f | Vasopressin V2 receptor | 4 |
| 30199637 | 10.1021/acs.jmedchem.8b00697 | Vasopressin V2 receptor | 4 |
| 20104850 | 10.1021/jm901084f | Oxytocin receptor | 3 |
| 20104850 | 10.1021/jm901084f | Vasopressin V1a receptor | 3 |
| 30199637 | 10.1021/acs.jmedchem.8b00697 | Vasopressin V1a receptor | 3 |
| 30199637 | 10.1021/acs.jmedchem.8b00697 | Oxytocin receptor | 3 |
| 30199637 | 10.1021/acs.jmedchem.8b00697 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine