Compound Detail
CHEMBL5563061
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Basic Information
| ChEMBL ID | CHEMBL5563061 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ROTOKWNRJPNVEV-CQSZACIVSA-N |
2
Targets
4
Activities
2
Assay Types
30
PK Parameters
14
Publications
0
Known Names
Molecular Properties
390.4
MW (Da)
1.10
ALogP
8
HBA
3
HBD
135.3
PSA (Ų)
0.60
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 5.3
IC50 1 meas. best 8.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Egl nine homolog 1 CHEMBL5697 | IC50 | 8.6 | 8.6 | 2.5 | 1 |
| Unchecked CHEMBL612545 | EC50 | 5.3 | 5.1733 | 5000.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 4641.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 85399.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 3365.0 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 9641.0 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 2419.0 | ng.hr.mL-1 | Macaca fascicularis |
| AUC | 8704.0 | ng.hr.mL-1 | Macaca fascicularis |
| CL | 3.89 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 6.1 | mL.min-1.kg-1 | Homo sapiens |
| CL | 26.7 | mL.min-1.kg-1 | Mus musculus |
| CL | 13.2 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 9.5 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 10.0 | mL.min-1.kg-1 | Macaca mulatta |
| CL | 9.6 | mL.min-1.kg-1 | Homo sapiens |
| CL | 41.2 | mL.min-1.kg-1 | Mus musculus |
| CL | 27.3 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 18.2 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 25.6 | mL.min-1.kg-1 | Macaca mulatta |
| CL | 5.2 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 6.9 | mL.min-1.kg-1 | Macaca fascicularis |
| Cmax | 5.956 | ug.mL-1 | Rattus norvegicus |
| Cmax | 20.4 | ug.mL-1 | Rattus norvegicus |
| Cmax | 2.306 | ug.mL-1 | Canis lupus familiaris |
| Cmax | 2.947 | ug.mL-1 | Canis lupus familiaris |
| Cmax | 3.177 | ug.mL-1 | Macaca fascicularis |
| Cmax | 2.415 | ug.mL-1 | Macaca fascicularis |
| F | 184.0 | % | Rattus norvegicus |
| F | 57.0 | % | Canis lupus familiaris |
| F | 72.0 | % | Macaca fascicularis |
| T1/2 | 2.4 | hr | 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 |
|---|---|---|---|---|---|---|---|
| Egl nine homolog 1 | IC50 | = | 2.5 | nM | 8.6 | Inhibition of PHD2 (unknown origin) preincubated for 30 mins followed by substra... | 38189253 |
| Unchecked | EC50 | = | 5000.0 | nM | 5.3 | Upregulation of total HIF-1alpha level in human Hep3B cells incubated for 6 hrs ... | 38189253 |
| Unchecked | EC50 | = | 6800.0 | nM | 5.17 | Induction of EPO production in human Hep3B cells incubated for 24 hrs by ELISA | 38189253 |
| Unchecked | EC50 | = | 9000.0 | nM | 5.05 | Upregulation of total HIF-2alpha level in human Hep3B cells incubated for 6 hrs ... | 38189253 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38189253 | 10.1021/acs.jmedchem.3c01932 | ADMET | 47 |
| 38189253 | 10.1021/acs.jmedchem.3c01932 | Rattus norvegicus | 10 |
| 38189253 | 10.1021/acs.jmedchem.3c01932 | Unchecked | 6 |
| 38189253 | 10.1021/acs.jmedchem.3c01932 | Egl nine homolog 1 | 1 |
| 38189253 | 10.1021/acs.jmedchem.3c01932 | No relevant target | 1 |
| 38189253 | 10.1021/acs.jmedchem.3c01932 | Cytochrome P450 1A2 | 1 |
| 38189253 | 10.1021/acs.jmedchem.3c01932 | Cytochrome P450 2C9 | 1 |
| 38189253 | 10.1021/acs.jmedchem.3c01932 | Cytochrome P450 2C19 | 1 |
| 38189253 | 10.1021/acs.jmedchem.3c01932 | Cytochrome P450 2D6 | 1 |
| 38189253 | 10.1021/acs.jmedchem.3c01932 | Cytochrome P450 3A4 | 1 |
| 38189253 | 10.1021/acs.jmedchem.3c01932 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 38189253 | 10.1021/acs.jmedchem.3c01932 | Hep 3B2 | 1 |
| 38189253 | 10.1021/acs.jmedchem.3c01932 | Androgen receptor | 1 |
| 38189253 | 10.1021/acs.jmedchem.3c01932 | Glucocorticoid receptor | 1 |
Data from ChEMBL 36 via Core Engine