Compound Detail
CHEMBL1790723
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CC[C@@H](C)[C@H]1NC(=O)[C@H](c2ccc(O)cc2)NC(=O)C(O)CSSC[C@H](C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCNC(=O)c2ccc(C3=C4C=CC(N(C)C)=CC4OC4=CC(=[N+](C)C)C=CC43)c(C(=O)O)c2)C(=O)NCN)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC1=O
Basic Information
| ChEMBL ID | CHEMBL1790723 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XSTBAVMTSHGRBE-CMUMJJDBSA-O |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
1382.6
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 10.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxytocin receptor CHEMBL2049 | Ki | 10.05 | 10.05 | 0.1 | 1 |
| Vasopressin V1a receptor CHEMBL1889 | Ki | 8.12 | 8.12 | 7.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxytocin receptor | Ki | = | 0.09 | nM | 10.05 | Binding affinity for human oxytocin receptor | 12036367 |
| Vasopressin V1a receptor | Ki | = | 7.6 | nM | 8.12 | Binding affinity for human Vasopressin V1a 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