Compound Detail
CHEMBL4294901
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N=C(N)NCCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1C[Se][Se]C[C@H](N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
Basic Information
| ChEMBL ID | CHEMBL4294901 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PDAPSPXIBPNITO-FRPRKMAFSA-N |
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
1178.0
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 9.22
Ki 2 meas. best 9.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vasopressin V1a receptor CHEMBL1889 | Kd | 9.22 | 9.11 | 0.6 | 2 |
| Vasopressin V1a receptor CHEMBL1889 | Ki | 9.15 | 8.96 | 0.7 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vasopressin V1a receptor | Kd | = | 0.6 | nM | 9.22 | Binding affinity to human V1A receptor expressed in CHO cell membranes | 30395477 |
| Vasopressin V1a receptor | Ki | = | 0.7 | nM | 9.15 | Displacement of [125I]OH-Phpa-LVA from human V1A receptor expressed in CHO cells... | 30395477 |
| Vasopressin V1a receptor | Kd | = | 0.99 | nM | 9.0 | Binding affinity to human V1A receptor expressed in CHO cells after 4 hrs by RP-... | 30395477 |
| Vasopressin V1a receptor | Ki | = | 1.7 | nM | 8.77 | Displacement of [Se-Se]-AVP from human V1A receptor expressed in CHO cells after... | 30395477 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30395477 | 10.1021/acs.jmedchem.8b01320 | Vasopressin V1a receptor | 5 |
Data from ChEMBL 36 via Core Engine