Compound Detail
CHEMBL2172289
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CCN1/C(=C/C=C/C=C/C2=[N+](CC)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(CCCC(=O)NCCn2cc(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 | CHEMBL2172289 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JLDUHYJPNRGFMT-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
1309.6
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.24
Kd 1 meas. best 8.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vasopressin V2 receptor CHEMBL1790 | Kd | 8.86 | 8.86 | 1.4 | 1 |
| Vasopressin V2 receptor CHEMBL1790 | Ki | 8.24 | 8.24 | 5.7 | 1 |
| Oxytocin receptor CHEMBL2049 | Ki | 6.74 | 6.74 | 184.0 | 1 |
| Vasopressin V1a receptor CHEMBL1889 | Ki | 6.21 | 6.21 | 621.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vasopressin V2 receptor | Kd | = | 1.38 | nM | 8.86 | Binding affinity to SNAP-tagged vasopressin V2 receptor expressed in HEK293 cell... | 22984902 |
| Vasopressin V2 receptor | Ki | = | 5.69 | nM | 8.24 | Displacement of [3H]-AVP from human vasopressin V2 receptor expressed in CHO cel... | 22984902 |
| Oxytocin receptor | Ki | = | 184.0 | nM | 6.74 | Displacement of [3H]-AVP from human oxytocin receptor expressed in CHO cells aft... | 22984902 |
| Vasopressin V1a receptor | Ki | = | 621.0 | nM | 6.21 | 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 | 7 |
| 22984902 | 10.1021/jm3006146 | Vasopressin V1b receptor | 2 |
| 22984902 | 10.1021/jm3006146 | Vasopressin V1a/V2 | 1 |
| 22984902 | 10.1021/jm3006146 | Unchecked | 1 |
| 22984902 | 10.1021/jm3006146 | Oxytocin receptor | 1 |
| 22984902 | 10.1021/jm3006146 | Vasopressin V1a receptor | 1 |
Data from ChEMBL 36 via Core Engine