Compound Detail
CHEMBL4878056
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COc1cccc(OC)c1-n1c(COC(C)C)nc(=O)c(S(=O)(=O)c2ccc(-c3ccc(F)nc3)cc2)c1O
Basic Information
| ChEMBL ID | CHEMBL4878056 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AXBKZHGIZQTISH-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
555.6
MW (Da)
3.91
ALogP
10
HBA
1
HBD
129.8
PSA (Ų)
0.31
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 11.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Apelin receptor CHEMBL1628481 | EC50 | 11.0 | 9.65 | 0.0 | 2 |
| Apelin receptor CHEMBL2398 | EC50 | 10.7 | 10.7 | 0.0 | 1 |
| Apelin receptor CHEMBL4879524 | EC50 | 10.52 | 10.52 | 0.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Apelin receptor | EC50 | = | 0.01 | nM | 11.0 | Agonist activity at human APJ receptor assessed as effect on cAMP accumulation b... | 34403724 |
| Apelin receptor | EC50 | = | 0.02 | nM | 10.7 | Agonist activity at rat APJ receptor assessed as effect on cAMP accumulation by ... | 34403724 |
| Apelin receptor | EC50 | = | 0.03 | nM | 10.52 | Agonist activity at mouse APJ receptor assessed as effect on cAMP accumulation b... | 34403724 |
| Apelin receptor | EC50 | = | 5.0 | nM | 8.3 | Intracellular cAMP Accumulation Assay: HEK293 cells stably expressing human APJ ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34403724 | 10.1016/j.bmcl.2021.128325 | ADMET | 5 |
| 34403724 | 10.1016/j.bmcl.2021.128325 | Apelin receptor | 3 |
Data from ChEMBL 36 via Core Engine