Compound Detail
CHEMBL2172288
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O=C(CCC(=O)NC1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3-c3ccccc3)cc2)c2ccccc21)NCc1cn(CCOCCOCCOCCNC(=S)Nc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)nn1
Basic Information
| ChEMBL ID | CHEMBL2172288 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BHGIBKQRMXLQED-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
1206.3
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.58
Kd 1 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vasopressin V2 receptor CHEMBL1790 | Kd | 7.96 | 7.96 | 11.1 | 1 |
| Vasopressin V2 receptor CHEMBL1790 | Ki | 7.58 | 7.58 | 26.1 | 1 |
| Oxytocin receptor CHEMBL2049 | Ki | 6.18 | 6.18 | 665.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vasopressin V2 receptor | Kd | = | 11.1 | nM | 7.96 | Binding affinity to SNAP-tagged vasopressin V2 receptor expressed in HEK293 cell... | 22984902 |
| Vasopressin V2 receptor | Ki | = | 26.1 | nM | 7.58 | Displacement of [3H]-AVP from human vasopressin V2 receptor expressed in CHO cel... | 22984902 |
| Oxytocin receptor | Ki | = | 665.0 | nM | 6.18 | Displacement of [3H]-AVP from human oxytocin receptor expressed in CHO cells aft... | 22984902 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22984902 | 10.1021/jm3006146 | Vasopressin V2 receptor | 5 |
| 22984902 | 10.1021/jm3006146 | Vasopressin V1b receptor | 2 |
| 22984902 | 10.1021/jm3006146 | Vasopressin V1a receptor | 2 |
| 22984902 | 10.1021/jm3006146 | Unchecked | 1 |
| 22984902 | 10.1021/jm3006146 | Oxytocin receptor | 1 |
Data from ChEMBL 36 via Core Engine