Compound Detail
CHEMBL1161978
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CC1CC(C)(C)Nc2c1cc1c(c2S(=O)(=O)O)OC2C(=C1c1c(Cl)c(SCC(=O)NCCCCCC(=O)N(C(=O)[C@H]3CCN(C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@@H](Cc4ccc(O)cc4)N(C)C(=O)CCc4ccc(O)cc4)C3)[C@@H](CCCCN)C(N)=O)c(Cl)c(Cl)c1C(=O)O)CC1C(=NC(C)(C)CC1C)C2S(=O)(=O)O
Basic Information
| ChEMBL ID | CHEMBL1161978 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SVLGRIWNJNOFJU-CRAMPYNJSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
2060.7
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 10.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vasopressin V1a receptor CHEMBL1889 | Ki | 10.05 | 10.05 | 0.1 | 1 |
| Oxytocin receptor CHEMBL2049 | Ki | 8.98 | 8.98 | 1.0 | 1 |
| Vasopressin V1b receptor CHEMBL1921 | Ki | 7.0 | 7.0 | 100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vasopressin V1a receptor | Ki | = | 0.09 | nM | 10.05 | Displacement of [3H]AVP from human vasopressin V1a receptor expressed in CHO cel... | 17850055 |
| Oxytocin receptor | Ki | = | 1.04 | nM | 8.98 | Displacement of [3H]AVP from human oxytocin receptor expressed in CHO cells | 17850055 |
| Vasopressin V1b receptor | Ki | = | 100.0 | nM | 7.0 | Displacement of [3H]AVP from human vasopressin V1b 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