Compound Detail
CHEMBL464300
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Basic Information
| ChEMBL ID | CHEMBL464300 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JMODIHVGSKZBOC-QNBGGDODSA-N |
| Parent Compound | CHEMBL534755 |
| Active Moiety | CHEMBL534755 |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
324.8
MW (Da)
3.25
ALogP
4
HBA
0
HBD
36.3
PSA (Ų)
0.82
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Heme oxygenase 1 CHEMBL5035 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
| Cytochrome P450 2E1 CHEMBL5978 | IC50 | 5.44 | 5.44 | 3600.0 | 1 |
| Cytochrome P450 3A1 CHEMBL3323 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
| Heme oxygenase 2 CHEMBL3348 | IC50 | 5.36 | 5.36 | 4400.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
| CHO CHEMBL613853 | IC50 | 4.62 | 4.62 | 24000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Heme oxygenase 1 | IC50 | = | 1200.0 | nM | 5.92 | Inhibition of heme oxygenase-1 in Sprague-Dawley rat spleen microsomal fraction ... | 19268600 |
| Cytochrome P450 2E1 | IC50 | = | 3600.0 | nM | 5.44 | Inhibition of CYP2E1 in acetone-treated Sprague-Dawley rat liver microsomes asse... | 19268600 |
| Cytochrome P450 3A1 | IC50 | = | 4000.0 | nM | 5.4 | Inhibition of CYP3A1/CYP3A2-catalyzed erythromycin N-demethylase activity in dex... | 19268600 |
| Heme oxygenase 2 | IC50 | = | 4400.0 | nM | 5.36 | Inhibition of heme oxygenase-2 in Sprague-Dawley rat brain microsomal fraction a... | 19268600 |
| Plasmodium falciparum | IC50 | = | 20000.0 | nM | 4.7 | Antimalarial activity against Plasmodium falciparum | 16495054 |
| CHO | IC50 | = | 24000.0 | nM | 4.62 | Cytotoxicity against CHO cell line | 16495054 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16495054 | 10.1016/j.bmcl.2006.01.122 | CHO | 2 |
| 16495054 | 10.1016/j.bmcl.2006.01.122 | Plasmodium falciparum | 1 |
| 19268600 | 10.1016/j.bmc.2009.01.078 | Heme oxygenase 1 | 1 |
| 19268600 | 10.1016/j.bmc.2009.01.078 | Heme oxygenase 2 | 1 |
| 19268600 | 10.1016/j.bmc.2009.01.078 | Unchecked | 1 |
| 19268600 | 10.1016/j.bmc.2009.01.078 | Cytochrome P450 2E1 | 1 |
| 19268600 | 10.1016/j.bmc.2009.01.078 | Cytochrome P450 3A1 | 1 |
Data from ChEMBL 36 via Core Engine