Compound Detail
CHEMBL1790728
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CC[C@@H](C)[C@H]1NC(=O)[C@H](c2ccc(O)cc2)NC(=O)CCSSC[C@H](C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCCNC(=O)c2ccc3c(c2)C2(OC3=O)c3ccc(O)cc3Oc3cc(O)ccc32)C(=O)NCN)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](C(C)O)NC1=O
Basic Information
| ChEMBL ID | CHEMBL1790728 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NBPSKZJBUIXUIP-SJFBFEMRSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
1296.5
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxytocin receptor CHEMBL2049 | Ki | 8.74 | 8.74 | 1.8 | 1 |
| Vasopressin V1a receptor CHEMBL1889 | Ki | 7.59 | 7.59 | 25.5 | 1 |
| Vasopressin V1b receptor CHEMBL1921 | Ki | 6.82 | 6.82 | 150.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxytocin receptor | Ki | = | 1.8 | nM | 8.74 | Binding affinity for human oxytocin receptor | 12036367 |
| Vasopressin V1a receptor | Ki | = | 25.5 | nM | 7.59 | Binding affinity for human Vasopressin V1a receptor | 12036367 |
| Vasopressin V1b receptor | Ki | = | 150.0 | nM | 6.82 | Binding affinity towards human Vasopressin V1b receptor | 12036367 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12036367 | 10.1021/jm010526+ | Oxytocin receptor | 1 |
| 12036367 | 10.1021/jm010526+ | Vasopressin V1a receptor | 1 |
| 12036367 | 10.1021/jm010526+ | Vasopressin V1b receptor | 1 |
| 12036367 | 10.1021/jm010526+ | Vasopressin V2 receptor | 1 |
Data from ChEMBL 36 via Core Engine