Compound Detail
CHEMBL339943
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CCOc1ccc(C[C@H]2NC(=O)CC3(CCCCC3)SCSC[C@H](C(=O)N[C@H](CCCN=C(N)N)C(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc3ccccc3)NC2=O)cc1
Basic Information
| ChEMBL ID | CHEMBL339943 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GKYQXENNXMLCDY-YHYOEJKBSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
996.3
MW (Da)
0.38
ALogP
12
HBA
10
HBD
334.4
PSA (Ų)
0.06
QED
3
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vasopressin V2 receptor CHEMBL1790 | Ki | 8.82 | 8.82 | 1.5 | 1 |
| Vasopressin V2 receptor CHEMBL3944 | Ki | 8.54 | 8.54 | 2.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vasopressin V2 receptor | Ki | = | 1.5 | nM | 8.82 | Inhibition constant for vasopressin-stimulated adenylate cyclase (Vasopressin V2... | 2521519 |
| Vasopressin V2 receptor | Ki | = | 2.9 | nM | 8.54 | Inhibition constant for vasopressin-stimulated adenylate cyclase of medullary me... | 2521519 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2521519 | 10.1021/jm00122a017 | Vasopressin V2 receptor | 3 |
| 2521519 | 10.1021/jm00122a017 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine