Compound Detail
CHEMBL5203882
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Basic Information
| ChEMBL ID | CHEMBL5203882 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | METAKUVFAGUKGU-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
12
PK Parameters
15
Publications
0
Known Names
Molecular Properties
353.0
MW (Da)
3.92
ALogP
3
HBA
0
HBD
30.2
PSA (Ų)
0.66
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 10.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aryl hydrocarbon receptor CHEMBL3201 | EC50 | 10.52 | 10.52 | 0.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 4637.88 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1403.87 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 4644.83 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1417.25 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 19.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 1939.55 | nM | Rattus norvegicus |
| F | 15.14 | % | Rattus norvegicus |
| MRT | 0.89 | hr | Rattus norvegicus |
| MRT | 1.82 | hr | Rattus norvegicus |
| T1/2 | 0.81 | hr | Rattus norvegicus |
| T1/2 | 6.97 | hr | Rattus norvegicus |
| Tmax | 0.83 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aryl hydrocarbon receptor | EC50 | = | 0.03 | nM | 10.52 | Agonist activity at AhR in human recombinant HepG2-Lucia AhR cell incubated for ... | 35123295 |
| Aryl hydrocarbon receptor | EC50 | = | 0.03 | nM | 10.52 | Agonist activity at AhR (unknown origin) | 36274276 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35123295 | 10.1016/j.ejmech.2022.114122 | ADMET | 15 |
| 35123295 | 10.1016/j.ejmech.2022.114122 | Mus musculus | 10 |
| 35123295 | 10.1016/j.ejmech.2022.114122 | Aryl hydrocarbon receptor | 8 |
| 35123295 | 10.1016/j.ejmech.2022.114122 | Unchecked | 3 |
| 35123295 | 10.1016/j.ejmech.2022.114122 | No relevant target | 2 |
| 35123295 | 10.1016/j.ejmech.2022.114122 | Nuclear factor erythroid 2-related factor 2 | 1 |
| 35123295 | 10.1016/j.ejmech.2022.114122 | NAD(P)H dehydrogenase [quinone] 1 | 1 |
| 35123295 | 10.1016/j.ejmech.2022.114122 | BEAS-2B | 1 |
| 35123295 | 10.1016/j.ejmech.2022.114122 | HEK-293T | 1 |
| 35123295 | 10.1016/j.ejmech.2022.114122 | HUVEC | 1 |
| 35123295 | 10.1016/j.ejmech.2022.114122 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 35123295 | 10.1016/j.ejmech.2022.114122 | Cytochrome P450 2C9 | 1 |
| 35123295 | 10.1016/j.ejmech.2022.114122 | Cytochrome P450 2C19 | 1 |
| 35123295 | 10.1016/j.ejmech.2022.114122 | Cytochrome P450 3A4 | 1 |
| 36274276 | 10.1016/j.ejmech.2022.114845 | Aryl hydrocarbon receptor | 1 |
Data from ChEMBL 36 via Core Engine