Compound Detail
CHEMBL4869091
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CCCCc1[nH]c(=O)c(C(=O)N2CC[C@@H](c3ccccc3)C2)c(O)c1-c1c(OC)cccc1OC
Basic Information
| ChEMBL ID | CHEMBL4869091 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BCINEYMTISNZFK-LJQANCHMSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
476.6
MW (Da)
4.74
ALogP
5
HBA
2
HBD
91.9
PSA (Ų)
0.49
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Apelin receptor CHEMBL1628481 | EC50 | 8.74 | 8.74 | 1.8 | 1 |
| Apelin receptor CHEMBL2398 | EC50 | 8.51 | 8.51 | 3.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Apelin receptor | EC50 | = | 1.8 | nM | 8.74 | Agonist activity at human APJ receptor expressed in HEK293T cells assessed as co... | 34795866 |
| Apelin receptor | EC50 | = | 3.1 | nM | 8.51 | Agonist activity at rat APJ receptor expressed in HEK293T cells assessed as comp... | 34795866 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34795866 | 10.1021/acsmedchemlett.1c00385 | ADMET | 4 |
| 34795866 | 10.1021/acsmedchemlett.1c00385 | Apelin receptor | 2 |
Data from ChEMBL 36 via Core Engine