Compound Detail
CHEMBL4854412
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CCCCc1nc(=O)c(C(=O)N2CC[C@@H](c3ccc(Cl)cn3)C2)c(O)n1-c1c(OC)cccc1OC
Basic Information
| ChEMBL ID | CHEMBL4854412 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KSQCOKRJNWPXJJ-MRXNPFEDSA-N |
2
Targets
2
Activities
1
Assay Types
3
PK Parameters
4
Publications
0
Known Names
Molecular Properties
513.0
MW (Da)
3.98
ALogP
8
HBA
1
HBD
106.8
PSA (Ų)
0.49
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 10.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Apelin receptor CHEMBL1628481 | EC50 | 10.57 | 10.57 | 0.0 | 1 |
| Apelin receptor CHEMBL2398 | EC50 | 10.46 | 10.46 | 0.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 974.68 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 3200.0 | nM | Rattus norvegicus |
| T1/2 | 3.2 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Apelin receptor | EC50 | = | 0.027 | nM | 10.57 | Agonist activity at human APJ receptor expressed in HEK293T cells assessed as co... | 34795866 |
| Apelin receptor | EC50 | = | 0.035 | nM | 10.46 | 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 | 11 |
| 34795866 | 10.1021/acsmedchemlett.1c00385 | Rattus norvegicus | 5 |
| 34855405 | 10.1021/acs.jmedchem.1c01504 | ADMET | 3 |
| 34795866 | 10.1021/acsmedchemlett.1c00385 | Apelin receptor | 2 |
Data from ChEMBL 36 via Core Engine