Compound Detail
CHEMBL509932
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Basic Information
| ChEMBL ID | CHEMBL509932 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QNSVIKWLSFHHDS-SOFGYWHQSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
299.3
MW (Da)
3.00
ALogP
5
HBA
0
HBD
57.6
PSA (Ų)
0.61
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 1B1 CHEMBL4878 | IC50 | 6.86 | 6.86 | 137.0 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 6.75 | 6.75 | 176.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 5.5 | 5.455 | 3200.0 | 2 |
| Cytochrome P450 1A1 CHEMBL2231 | IC50 | 5.28 | 5.28 | 5300.0 | 1 |
| Protein kinase Pfmrk CHEMBL4090 | IC50 | 4.42 | 4.42 | 38000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 1B1 | IC50 | = | 137.0 | nM | 6.86 | Inhibition of human liver CYP1B1 expressed in Saccharomyces cerevisiae YY7 micro... | 28222316 |
| Cytochrome P450 1A2 | IC50 | = | 176.0 | nM | 6.75 | Inhibition of human liver CYP1A2 expressed in Saccharomyces cerevisiae YY7 micro... | 28222316 |
| Plasmodium falciparum | IC50 | = | 3200.0 | nM | 5.5 | Antimalarial activity after 24 hrs against chloroquine-sensitive Plasmodium falc... | 19250824 |
| Plasmodium falciparum | IC50 | = | 3900.0 | nM | 5.41 | Antimalarial activity after 24 hrs against chloroquine-resistant Plasmodium falc... | 19250824 |
| Cytochrome P450 1A1 | IC50 | = | 5300.0 | nM | 5.28 | Inhibition of human liver CYP1A1 expressed in Saccharomyces cerevisiae YY7 micro... | 28222316 |
| Protein kinase Pfmrk | IC50 | = | 38000.0 | nM | 4.42 | Inhibition of His6x-tagged Plasmodium falciparum Pfmrk expressed in Escherichia ... | 19250824 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19250824 | 10.1016/j.bmcl.2009.02.042 | Plasmodium falciparum | 2 |
| 28222316 | 10.1016/j.ejmech.2017.02.016 | Cytochrome P450 1B1 | 2 |
| 19250824 | 10.1016/j.bmcl.2009.02.042 | Protein kinase Pfmrk | 1 |
| 19250824 | 10.1016/j.bmcl.2009.02.042 | Unchecked | 1 |
| 28222316 | 10.1016/j.ejmech.2017.02.016 | Cytochrome P450 1A1 | 1 |
| 28222316 | 10.1016/j.ejmech.2017.02.016 | Cytochrome P450 1A2 | 1 |
Data from ChEMBL 36 via Core Engine