Compound Detail
CHEMBL2172290
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CCN1/C(=C/C=C/C=C/C2=[N+](CC)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(CCCC(=O)NCCOCCOCCOCCn2cc(CNC(=O)CCC(=O)NC3CCCN(C(=O)c4ccc(NC(=O)c5ccccc5-c5ccccc5)cc4)c4ccccc43)nn2)c2cc(S(=O)(=O)O)ccc21
Basic Information
| ChEMBL ID | CHEMBL2172290 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HCEMXUHTAYODLO-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
1441.7
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.71
Kd 1 meas. best 8.63
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vasopressin V2 receptor CHEMBL1790 | Ki | 8.71 | 8.375 | 1.9 | 2 |
| Vasopressin V2 receptor CHEMBL1790 | Kd | 8.63 | 8.63 | 2.3 | 1 |
| Oxytocin receptor CHEMBL2049 | Ki | 6.09 | 6.09 | 808.0 | 1 |
| Vasopressin V1a receptor CHEMBL1889 | Ki | 5.76 | 5.76 | 1753.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vasopressin V2 receptor | Ki | = | 1.93 | nM | 8.71 | Displacement of [3H]-AVP from SNAP-tagged vasopressin V2 receptor expressed in H... | 22984902 |
| Vasopressin V2 receptor | Kd | = | 2.33 | nM | 8.63 | Binding affinity to SNAP-tagged vasopressin V2 receptor expressed in HEK293 cell... | 22984902 |
| Vasopressin V2 receptor | Ki | = | 9.02 | nM | 8.04 | Displacement of [3H]-AVP from human vasopressin V2 receptor expressed in CHO cel... | 22984902 |
| Oxytocin receptor | Ki | = | 808.0 | nM | 6.09 | Displacement of [3H]-AVP from human oxytocin receptor expressed in CHO cells aft... | 22984902 |
| Vasopressin V1a receptor | Ki | = | 1753.0 | nM | 5.76 | Displacement of [3H]-AVP from human vasopressin V1a receptor expressed in CHO ce... | 22984902 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22984902 | 10.1021/jm3006146 | Vasopressin V2 receptor | 6 |
| 22984902 | 10.1021/jm3006146 | Vasopressin V1b receptor | 2 |
| 22984902 | 10.1021/jm3006146 | Oxytocin receptor | 1 |
| 22984902 | 10.1021/jm3006146 | Vasopressin V1a receptor | 1 |
Data from ChEMBL 36 via Core Engine