Compound Detail
CHEMBL537200
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Basic Information
| ChEMBL ID | CHEMBL537200 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DJBGRCOOQBULMJ-UHFFFAOYSA-N |
| Parent Compound | CHEMBL536351 |
| Active Moiety | CHEMBL536351 |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
324.9
MW (Da)
4.35
ALogP
4
HBA
0
HBD
17.8
PSA (Ų)
0.81
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 5.64 | 5.64 | 2300.0 | 1 |
| Heme oxygenase 1 CHEMBL5035 | IC50 | 5.33 | 5.33 | 4700.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 5.23 | 5.23 | 5900.0 | 1 |
| Cytochrome P450 2E1 CHEMBL5978 | IC50 | 4.85 | 4.85 | 14000.0 | 1 |
| Heme oxygenase 2 CHEMBL3348 | IC50 | 4.8 | 4.8 | 16000.0 | 1 |
| CHO CHEMBL613853 | IC50 | 4.6 | 4.6 | 25000.0 | 1 |
| Nitric oxide synthase 1 CHEMBL3048 | IC50 | 4.47 | 4.47 | 34000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 2300.0 | nM | 5.64 | Antimalarial activity against Plasmodium falciparum | 16495054 |
| Heme oxygenase 1 | IC50 | = | 4700.0 | nM | 5.33 | Inhibition of Sprague-Dawley rat spleen HO1 | 16821802 |
| ADMET | IC50 | = | 5900.0 | nM | 5.23 | Inhibition of rat liver CYP3A1/3A2 | 16821802 |
| Cytochrome P450 2E1 | IC50 | = | 14000.0 | nM | 4.85 | Inhibition of rat liver CYP2E1 | 16821802 |
| Heme oxygenase 2 | IC50 | = | 16000.0 | nM | 4.8 | Inhibition of Sprague-Dawley rat brain HO2 | 16821802 |
| CHO | IC50 | = | 25000.0 | nM | 4.6 | Cytotoxicity against CHO cell line | 16495054 |
| Nitric oxide synthase 1 | IC50 | = | 34000.0 | nM | 4.47 | Inhibition of rat brain nNOS | 16821802 |
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 |
Data from ChEMBL 36 via Core Engine