Compound Detail
CHEMBL1161979
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CN(C(=O)CCc1ccc(O)cc1)[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CC[C@H](C(=O)N(C(=O)c2ccc(-c3c4ccc(=N)c(S(=O)(=O)O)c-4oc4c(S(=O)(=O)O)c(N)ccc34)c(C(=O)O)c2)[C@@H](CCCCN)C(N)=O)C1
Basic Information
| ChEMBL ID | CHEMBL1161979 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JTPJNKPWLHDAAT-RHFIIQKYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
1629.8
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.71
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxytocin receptor CHEMBL2049 | Ki | 8.71 | 8.71 | 1.9 | 1 |
| Vasopressin V1a receptor CHEMBL1889 | Ki | 8.68 | 8.68 | 2.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxytocin receptor | Ki | = | 1.95 | nM | 8.71 | Displacement of [3H]AVP from human oxytocin receptor expressed in CHO cells | 17850055 |
| Vasopressin V1a receptor | Ki | = | 2.1 | nM | 8.68 | Displacement of [3H]AVP from human vasopressin V1a receptor expressed in CHO cel... | 17850055 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17850055 | 10.1021/jm061404q | Vasopressin V1a receptor | 3 |
| 17850055 | 10.1021/jm061404q | Oxytocin receptor | 3 |
| 17850055 | 10.1021/jm061404q | Vasopressin V1b receptor | 1 |
| 17850055 | 10.1021/jm061404q | Vasopressin V2 receptor | 1 |
Data from ChEMBL 36 via Core Engine