Compound Detail
CHEMBL5170657
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CCc1cccc(CC)c1-n1c(-c2ccn(C)n2)nc(=O)c(C(=O)N2CC[C@@H](c3ncc(Cl)cc3F)C2)c1O
Basic Information
| ChEMBL ID | CHEMBL5170657 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BFXUALMCVABIFZ-GOSISDBHSA-N |
1
Targets
2
Activities
2
Assay Types
15
PK Parameters
2
Publications
0
Known Names
Molecular Properties
551.0
MW (Da)
4.28
ALogP
8
HBA
1
HBD
106.1
PSA (Ų)
0.38
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 10.22
Ki 1 meas. best 10.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Apelin receptor CHEMBL1628481 | EC50 | 10.22 | 10.22 | 0.1 | 1 |
| Apelin receptor CHEMBL1628481 | Ki | 10.15 | 10.15 | 0.1 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2038.77 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1377.55 | ng.hr.mL-1 | Macaca fascicularis |
| AUC | 7824.48 | ng.hr.mL-1 | Canis lupus familiaris |
| CL | 4.6 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 10.6 | mL.min-1.kg-1 | Macaca fascicularis |
| CL | 2.4 | mL.min-1.kg-1 | Canis lupus familiaris |
| Cmax | 2.2 | uM.hr | Rattus norvegicus |
| Cmax | 1.4 | uM.hr | Macaca fascicularis |
| Cmax | 6.5 | uM.hr | Canis lupus familiaris |
| F | 54.0 | % | Rattus norvegicus |
| F | 27.0 | % | Macaca fascicularis |
| F | 76.0 | % | Canis lupus familiaris |
| T1/2 | 4.0 | hr | Rattus norvegicus |
| T1/2 | 1.3 | hr | Macaca fascicularis |
| T1/2 | 2.5 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Apelin receptor | EC50 | = | 0.06 | nM | 10.22 | Agonist activity at human APJ expressed in HEK293 cells assessed as inhibition o... | 34855405 |
| Apelin receptor | Ki | = | 0.07 | nM | 10.15 | Displacement of [125I] Apelin-13 from human APJ expressed in HEK293FT cells incu... | 34855405 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34855405 | 10.1021/acs.jmedchem.1c01504 | ADMET | 38 |
| 34855405 | 10.1021/acs.jmedchem.1c01504 | Apelin receptor | 2 |
Data from ChEMBL 36 via Core Engine