Compound Detail
CHEMBL5394158
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Basic Information
| ChEMBL ID | CHEMBL5394158 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PNWJJULLNCIIMB-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
30
PK Parameters
6
Publications
0
Known Names
Molecular Properties
446.9
MW (Da)
2.07
ALogP
6
HBA
4
HBD
131.9
PSA (Ų)
0.51
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.65
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Egl nine homolog 1 CHEMBL5697 | IC50 | 7.65 | 7.65 | 22.5 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2106.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 2059.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 7118.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 7135.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 4475.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 4489.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 1384.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 1387.0 | ng.hr.mL-1 | Mus musculus |
| CL | 483.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 3.8 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 1417.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 2246.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 721.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 58493.14 | nM | Rattus norvegicus |
| Cmax | 6793.62 | nM | Mus musculus |
| F | 33.9 | % | Rattus norvegicus |
| F | 35.3 | % | Mus musculus |
| MRT | 0.56 | hr | Rattus norvegicus |
| MRT | 1.54 | hr | Rattus norvegicus |
| MRT | 1.67 | hr | Mus musculus |
| MRT | 0.53 | hr | Mus musculus |
| T1/2 | 3.72 | hr | Rattus norvegicus |
| T1/2 | 2.417 | hr | Rattus norvegicus |
| T1/2 | 229.0 | hr | Rattus norvegicus |
| T1/2 | 1.17 | hr | Mus musculus |
| T1/2 | 0.33 | hr | Mus musculus |
| Tmax | 0.08 | hr | Rattus norvegicus |
| Tmax | 0.5 | hr | Mus musculus |
| Vd | 2.644 | L.kg-1 | Rattus norvegicus |
| Vd | 4.692 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Egl nine homolog 1 | IC50 | = | 22.53 | nM | 7.65 | Binding affinity to full length PHD2 (181 to 426 residues) (unknown origin) by f... | 37367818 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37367818 | 10.1021/acs.jmedchem.3c00231 | ADMET | 48 |
| 37367818 | 10.1021/acs.jmedchem.3c00231 | Unchecked | 5 |
| 37367818 | 10.1021/acs.jmedchem.3c00231 | Egl nine homolog 1 | 1 |
| 37367818 | 10.1021/acs.jmedchem.3c00231 | Hep 3B2 | 1 |
| 37367818 | 10.1021/acs.jmedchem.3c00231 | Hypoxia-inducible factor 1-alpha | 1 |
| 37367818 | 10.1021/acs.jmedchem.3c00231 | Endothelial PAS domain-containing protein 1 | 1 |
Data from ChEMBL 36 via Core Engine