Compound Detail
CHEMBL4209486
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Basic Information
| ChEMBL ID | CHEMBL4209486 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MDEUUGNJBMNJFX-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
418.5
MW (Da)
3.44
ALogP
7
HBA
4
HBD
119.0
PSA (Ų)
0.37
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 7.85 | 7.17 | 14.2 | 4 |
| Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL1939 | IC50 | 7.08 | 7.08 | 84.1 | 1 |
| Cysteine protease falcipain-2 CHEMBL5801 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 14.2 | nM | 7.85 | Antimalarial activity against mid-ring stage of Plasmodium falciparum Fab9 infec... | 29111368 |
| Plasmodium falciparum | IC50 | = | 23.4 | nM | 7.63 | Antimalarial activity against mid-ring stage of Plasmodium falciparum GB4 infect... | 29111368 |
| Plasmodium falciparum | IC50 | = | 53.1 | nM | 7.28 | Antimalarial activity against mid-ring stage of multidrug-sensitive Plasmodium f... | 29111368 |
| Bifunctional dihydrofolate reductase-thymidylate synthase | IC50 | = | 84.1 | nM | 7.08 | Inhibition of Plasmodium falciparum DHFR using DHF as substrate preincubated for... | 29111368 |
| Plasmodium falciparum | IC50 | = | 1200.0 | nM | 5.92 | Antimalarial activity against mid-ring stage of chloroquine-resistant Plasmodium... | 29111368 |
| Cysteine protease falcipain-2 | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of Plasmodium falciparum FP2 using Z-Leu-Arg-AMC as substrate preincu... | 29111368 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29111368 | 10.1016/j.bmc.2017.10.017 | Plasmodium falciparum | 4 |
| 29111368 | 10.1016/j.bmc.2017.10.017 | Cysteine protease falcipain-2 | 2 |
| 29111368 | 10.1016/j.bmc.2017.10.017 | Bifunctional dihydrofolate reductase-thymidylate synthase | 2 |
| 29111368 | 10.1016/j.bmc.2017.10.017 | Plasmodium berghei | 1 |
Data from ChEMBL 36 via Core Engine