Compound Detail
CHEMBL535514
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CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cc(C)n(-c4ccc(F)cc4)c3C)c(=O)n2C1c1cccc(OC)c1OC
Basic Information
| ChEMBL ID | CHEMBL535514 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QQNUVMRXVVLAAU-UHFFFAOYSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
637.7
MW (Da)
5.50
ALogP
9
HBA
0
HBD
84.0
PSA (Ų)
0.21
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 6.81
IC50 2 meas. best 5.61
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | EC50 | 6.81 | 6.135 | 154.0 | 4 |
| Plasmodium yoelii CHEMBL612889 | IC50 | 5.61 | 5.61 | 2446.0 | 1 |
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 4.88 | 4.88 | 13276.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | EC50 | = | 154.0 | nM | 6.81 | MMV: Inhibition of Plasmodium falciparum 3D7 (EC50). | - |
| Plasmodium falciparum | EC50 | = | 344.0 | nM | 6.46 | MMV: Inhibition of Plasmodium falciparum K1 (EC50). | - |
| Plasmodium falciparum | EC50 | = | 2280.0 | nM | 5.64 | NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... | 18579783 |
| Plasmodium falciparum | EC50 | = | 2325.0 | nM | 5.63 | NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... | 18579783 |
| Plasmodium yoelii | IC50 | = | 2446.0 | nM | 5.61 | NOVARTIS: Antimalarial liver stage activity measured as reduction in Plasmodium ... | 22096101 |
| Trypanosoma brucei rhodesiense | IC50 | = | 13276.19 | nM | 4.88 | MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro). | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL3301486 | Unchecked | 8 |
| - | 10.6019/CHEMBL3301472 | Human immunodeficiency virus 1 | 7 |
| - | 10.6019/CHEMBL3301472 | NON-PROTEIN TARGET | 6 |
| - | 10.6019/CHEMBL3301550 | Plasmodium falciparum | 4 |
| - | 10.6019/CHEMBL3137381 | Onchocerca lienalis | 4 |
| 22096101 | 10.1126/science.1211936 | Plasmodium yoelii | 3 |
| - | 10.6019/CHEMBL2028040 | Plasmodium falciparum | 3 |
| - | 10.6019/CHEMBL3301546 | Saccharomyces cerevisiae | 3 |
| - | 10.6019/CHEMBL2363022 | Schistosoma mansoni | 3 |
| - | 10.6019/CHEMBL2094260 | Mycobacterium tuberculosis | 2 |
| - | 10.6019/CHEMBL3301458 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
| - | 10.6019/CHEMBL3301451 | Plasmodium falciparum | 2 |
| 18579783 | 10.1073/pnas.0802982105 | Plasmodium falciparum | 2 |
| - | 10.6019/CHEMBL2448809 | Plasmodium falciparum | 1 |
| - | 10.6019/CHEMBL3137356 | Cryptosporidium parvum | 1 |
| - | 10.6019/CHEMBL2028040 | Trypanosoma brucei brucei | 1 |
| - | 10.6019/CHEMBL2028040 | MRC5 | 1 |
| - | 10.6019/CHEMBL2028040 | Leishmania infantum | 1 |
| - | 10.6019/CHEMBL2028040 | Trypanosoma brucei rhodesiense | 1 |
| - | 10.6019/CHEMBL3433997 | Solute carrier family 2, facilitated glucose transporter member 1 | 1 |
Data from ChEMBL 36 via Core Engine