Compound Detail
CHEMBL579199
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Basic Information
| ChEMBL ID | CHEMBL579199 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IBCNGCWXJWSCOQ-UHFFFAOYSA-N |
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
363.4
MW (Da)
3.52
ALogP
5
HBA
1
HBD
66.0
PSA (Ų)
0.78
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 7.44
IC50 2 meas. best 5.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | EC50 | 7.44 | 7.34 | 36.0 | 2 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 5.72 | 5.72 | 1900.0 | 1 |
| RPTEC CHEMBL614883 | EC50 | 5.0 | 5.0 | 10000.0 | 1 |
| NHDF CHEMBL614200 | EC50 | 4.75 | 4.75 | 18000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | EC50 | = | 36.0 | nM | 7.44 | Antimalarial activity against Plasmodium falciparum 3D7 infected in human O+ ery... | 19699641 |
| Plasmodium falciparum | EC50 | = | 58.0 | nM | 7.24 | Antimalarial activity against Plasmodium falciparum Dd2 infected in human O+ ery... | 19699641 |
| Cytochrome P450 3A4 | IC50 | = | 1700.0 | nM | 5.77 | Inhibition of human CYP3A4 | 19699641 |
| Cytochrome P450 2C19 | IC50 | = | 1900.0 | nM | 5.72 | Inhibition of human CYP2C19 | 19699641 |
| RPTEC | EC50 | = | 10000.0 | nM | 5.0 | Cytotoxicity against human RPTEC after 4 days by Alamar blue assay | 19699641 |
| NHDF | EC50 | = | 18000.0 | nM | 4.75 | Cytotoxicity against NHDF after 4 days by Alamar blue assay | 19699641 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19699641 | 10.1016/j.bmcl.2009.08.024 | No relevant target | 2 |
| 19699641 | 10.1016/j.bmcl.2009.08.024 | Plasmodium falciparum | 2 |
| 19699641 | 10.1016/j.bmcl.2009.08.024 | Unchecked | 2 |
| 19699641 | 10.1016/j.bmcl.2009.08.024 | ADMET | 1 |
| 19699641 | 10.1016/j.bmcl.2009.08.024 | Cytochrome P450 1A2 | 1 |
| 19699641 | 10.1016/j.bmcl.2009.08.024 | Cytochrome P450 2C9 | 1 |
| 19699641 | 10.1016/j.bmcl.2009.08.024 | Cytochrome P450 2C19 | 1 |
| 19699641 | 10.1016/j.bmcl.2009.08.024 | Cytochrome P450 2D6 | 1 |
| 19699641 | 10.1016/j.bmcl.2009.08.024 | Cytochrome P450 3A4 | 1 |
| 19699641 | 10.1016/j.bmcl.2009.08.024 | NHDF | 1 |
| 19699641 | 10.1016/j.bmcl.2009.08.024 | RPTEC | 1 |
Data from ChEMBL 36 via Core Engine