Compound Detail
CHEMBL4870497
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CCOCc1nc(=O)c(C(=O)N2CC[C@H](c3ccccc3)C2)c(O)n1-c1c(OC)cccc1OC
Basic Information
| ChEMBL ID | CHEMBL4870497 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KKVOZQKVYSKADL-SFHVURJKSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
479.5
MW (Da)
3.12
ALogP
8
HBA
1
HBD
103.1
PSA (Ų)
0.53
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Apelin receptor CHEMBL1628481 | EC50 | 9.4 | 9.38 | 0.4 | 2 |
| Apelin receptor CHEMBL2398 | EC50 | 9.21 | 9.21 | 0.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Apelin receptor | EC50 | = | 0.4 | nM | 9.4 | Agonist activity at human APJ expressed in HEK293 cells assessed as inhibition o... | 34855405 |
| Apelin receptor | EC50 | = | 0.44 | nM | 9.36 | Agonist activity at human APJ receptor expressed in HEK293T cells assessed as co... | 34795866 |
| Apelin receptor | EC50 | = | 0.61 | nM | 9.21 | 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 |
| 34855405 | 10.1021/acs.jmedchem.1c01504 | ADMET | 3 |
| 34795866 | 10.1021/acsmedchemlett.1c00385 | Apelin receptor | 2 |
| 34855405 | 10.1021/acs.jmedchem.1c01504 | Apelin receptor | 1 |
Data from ChEMBL 36 via Core Engine