Compound Detail
CHEMBL4289837
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COc1ccc(C[C@@H](NC(=O)CCc2ccc(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)N[C@@H](CCCNC(=N)N)C(=O)N2C[Se]C[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)cc1
Basic Information
| ChEMBL ID | CHEMBL4289837 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PRHUMKTXQVOLBS-MFVUMRCOSA-N |
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
1206.2
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.4
Kd 1 meas. best 9.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vasopressin V1a receptor CHEMBL1889 | Ki | 9.4 | 8.9567 | 0.4 | 3 |
| Vasopressin V1a receptor CHEMBL1889 | Kd | 9.35 | 9.35 | 0.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vasopressin V1a receptor | Ki | = | 0.4 | nM | 9.4 | Displacement of [Se-Se]-AVP from human V1A receptor expressed in CHO cells after... | 30395477 |
| Vasopressin V1a receptor | Kd | = | 0.45 | nM | 9.35 | Binding affinity to human V1A receptor expressed in CHO cells after 4 hrs by RP-... | 30395477 |
| Vasopressin V1a receptor | Ki | = | 0.9 | nM | 9.05 | Displacement of [125I]OH-Phpa-LVA from human V1A receptor expressed in CHO cells... | 30395477 |
| Vasopressin V1a receptor | Ki | = | 3.8 | nM | 8.42 | Displacement of [Sez6]-HO-Phpa-LVA from human V1A receptor expressed in CHO cell... | 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