Compound Detail
CHEMBL5089882
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Basic Information
| ChEMBL ID | CHEMBL5089882 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ABNHYFNEPLHVLN-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
1
PK Parameters
11
Publications
0
Known Names
Molecular Properties
339.8
MW (Da)
3.78
ALogP
3
HBA
0
HBD
38.1
PSA (Ų)
0.71
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
| Heme oxygenase 1 CHEMBL5035 | IC50 | 6.02 | 6.02 | 950.0 | 1 |
| Heme oxygenase 2 CHEMBL3348 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 5.6 | 5.6 | 2500.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1.982 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 3A4 | IC50 | = | 180.0 | nM | 6.75 | Inhibition of CYP3A4 (unknown origin) using ketoconazole as substrate | 34472337 |
| Heme oxygenase 1 | IC50 | = | 950.0 | nM | 6.02 | Inhibition of Sprague-Dawley rat spleen microsome HO-1 assessed as bilirubin for... | 34472337 |
| Heme oxygenase 2 | IC50 | = | 1200.0 | nM | 5.92 | Inhibition of Sprague-Dawley rat brain microsome HO-2 assessed as bilirubin form... | 34472337 |
| Cytochrome P450 2D6 | IC50 | = | 2500.0 | nM | 5.6 | Inhibition of CYP2D6 (unknown origin) using quinidine as substrate | 34472337 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34472337 | 10.1021/acs.jmedchem.1c00633 | Unchecked | 5 |
| 34472337 | 10.1021/acs.jmedchem.1c00633 | U-87 MG | 4 |
| 34472337 | 10.1021/acs.jmedchem.1c00633 | ADMET | 4 |
| 34472337 | 10.1021/acs.jmedchem.1c00633 | A549 | 3 |
| 34472337 | 10.1021/acs.jmedchem.1c00633 | A 172 | 3 |
| 34472337 | 10.1021/acs.jmedchem.1c00633 | Heme oxygenase 1 | 3 |
| 34472337 | 10.1021/acs.jmedchem.1c00633 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 34472337 | 10.1021/acs.jmedchem.1c00633 | Cytochrome P450 2D6 | 1 |
| 34472337 | 10.1021/acs.jmedchem.1c00633 | Cytochrome P450 3A4 | 1 |
| 34472337 | 10.1021/acs.jmedchem.1c00633 | No relevant target | 1 |
| 34472337 | 10.1021/acs.jmedchem.1c00633 | Heme oxygenase 2 | 1 |
Data from ChEMBL 36 via Core Engine