Compound Detail
CHEMBL541899
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Basic Information
| ChEMBL ID | CHEMBL541899 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RQKQFZSVSLCAGX-UHFFFAOYSA-N |
| Parent Compound | CHEMBL495072 |
| Active Moiety | CHEMBL495072 |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
292.8
MW (Da)
2.91
ALogP
4
HBA
0
HBD
36.3
PSA (Ų)
0.85
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Heme oxygenase 1 CHEMBL5035 | IC50 | 5.4 | 5.385 | 4000.0 | 2 |
| ADMET CHEMBL612558 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
| Cytochrome P450 2E1 CHEMBL5978 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 5.05 | 5.05 | 9000.0 | 1 |
| CHO CHEMBL613853 | IC50 | 4.08 | 4.08 | 84000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ADMET | IC50 | = | 4000.0 | nM | 5.4 | Inhibition of rat liver CYP3A1/3A2 | 16821802 |
| Heme oxygenase 1 | IC50 | = | 4000.0 | nM | 5.4 | Inhibition of Sprague-Dawley rat spleen HO1 | 16821802 |
| Heme oxygenase 1 | IC50 | = | 4300.0 | nM | 5.37 | Inhibition of Sprague-Dawley rat spleen microsome HO1 | 17339115 |
| Cytochrome P450 2E1 | IC50 | = | 5000.0 | nM | 5.3 | Inhibition of rat liver CYP2E1 | 16821802 |
| Plasmodium falciparum | IC50 | = | 9000.0 | nM | 5.05 | Antimalarial activity against Plasmodium falciparum | 16495054 |
| CHO | IC50 | = | 84000.0 | nM | 4.08 | 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 |
| 16821802 | 10.1021/jm0511435 | Cytochrome P450 2E1 | 1 |
| 16821802 | 10.1021/jm0511435 | ADMET | 1 |
| 16821802 | 10.1021/jm0511435 | Soluble guanylate cyclase | 1 |
| 16821802 | 10.1021/jm0511435 | Nitric oxide synthase 1 | 1 |
| 16821802 | 10.1021/jm0511435 | Unchecked | 1 |
| 16821802 | 10.1021/jm0511435 | Heme oxygenase 2 | 1 |
| 16821802 | 10.1021/jm0511435 | Heme oxygenase 1 | 1 |
| 17339115 | 10.1016/j.bmc.2007.02.034 | Heme oxygenase 1 | 1 |
| 17339115 | 10.1016/j.bmc.2007.02.034 | Heme oxygenase 2 | 1 |
| 17339115 | 10.1016/j.bmc.2007.02.034 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine