Compound Detail
CHEMBL438014
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CCOc1ccc(C[C@@H]2NC(=O)CC3(CCCCC3)SSC[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(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 | CHEMBL438014 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SDFJYGJKEXYVCG-ZEKYCDCFSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
1136.4
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.0
Kd 2 meas. best 8.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vasopressin V2 receptor CHEMBL1790 | Ki | 9.0 | 9.0 | 1.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 8.34 | 8.34 | 4.6 | 1 |
| Rattus norvegicus CHEMBL376 | Kd | 8.31 | 8.31 | 4.9 | 1 |
| Vasopressin V2 receptor CHEMBL3944 | Ki | 8.19 | 8.19 | 6.4 | 1 |
| ADMET CHEMBL612558 | Kd | 7.1 | 7.1 | 79.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vasopressin V2 receptor | Ki | = | 1.0 | nM | 9.0 | Binding affinity of compound towards Vasopressin receptor by binding [3H]LVP to ... | 2522994 |
| Unchecked | Ki | = | 4.6 | nM | 8.34 | Compound was evaluated for inhibition of vasopressin-stimulated adenylate cyclas... | 2522994 |
| Rattus norvegicus | Kd | = | 4.898 | nM | 8.31 | In vivo anti-vasopressor antagonistic activity expressed as negative logarithm o... | 7252979 |
| Vasopressin V2 receptor | Ki | = | 6.4 | nM | 8.19 | Inhibition of LVP stimulated adenylate cyclase activity in pig kidney medullary ... | 2940368 |
| ADMET | Kd | = | 79.43 | nM | 7.1 | In vivo antidiuretic antagonistic activity expressed as negative logarithm of th... | 7252979 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7252979 | 10.1021/jm00138a012 | Rattus norvegicus | 3 |
| 2522994 | 10.1021/jm00124a025 | Vasopressin V2 receptor | 2 |
| 2940368 | 10.1021/jm00156a015 | Vasopressin V2 receptor | 2 |
| 7252979 | 10.1021/jm00138a012 | ADMET | 1 |
| 2522994 | 10.1021/jm00124a025 | Rattus norvegicus | 1 |
| 2522994 | 10.1021/jm00124a025 | Unchecked | 1 |
| 2522994 | 10.1021/jm00124a025 | Canis familiaris | 1 |
| 2940368 | 10.1021/jm00156a015 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine