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Compound Detail

CHEMBL579459

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COc1ccc2c(c1)OC(O)(C(F)(F)C(F)(F)F)CC2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL579459
Phase Preclinical
Structure Type MOL
InChI Key NQJASZMLBMBHRG-UHFFFAOYSA-N
6
Targets
15
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

312.2
MW (Da)
2.55
ALogP
4
HBA
1
HBD
55.8
PSA (Ų)
0.85
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H9F5O4
MW 312.19
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness 0.31

Activity Summary

IC50 12 meas. best 6.69
EC50 3 meas. best 6.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.69 6.446 204.0 5
Plasmodium falciparum
CHEMBL364
 EC50 6.55 6.3033 283.0 3
Unchecked
CHEMBL612545
 IC50 4.93 4.8267 11800.0 3
Trypanosoma cruzi
CHEMBL368
 IC50 4.79 4.79 16122.3 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 4.77 4.77 17135.3 1
Leishmania infantum
CHEMBL612848
 IC50 4.59 4.59 25398.4 1
MRC5
CHEMBL614181
 IC50 4.59 4.59 25608.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 204.0 nM 6.69 MMV: Modified 3H-Hyoxanthine uptake assay; RPMI 1640 (Invitrogen cat#23400-013) ... -
Plasmodium falciparum IC50 = 246.0 nM 6.61 MMV: 3H-Hyoxanthine uptake assay; RPMI 1640 (Invitrogen cat#11875-093) with Sodi... -
Plasmodium falciparum EC50 = 283.0 nM 6.55 MMV: Inhibition of Plasmodium falciparum 3D7 (EC50). -
Plasmodium falciparum IC50 = 369.5 nM 6.43 MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G... -
Plasmodium falciparum EC50 = 442.0 nM 6.36 NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... 18579783
Plasmodium falciparum IC50 = 443.0 nM 6.35 MMV: 3H-Hyoxanthine uptake assay; 5% O2, 5% CO2 in N2. -
Plasmodium falciparum IC50 = 702.0 nM 6.15 MMV: Modified 3H-Hyoxanthine uptake assay; 1% O2, 5% CO2 in N2. -
Plasmodium falciparum EC50 = 1005.0 nM 6.0 NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... 18579783
Unchecked IC50 = 11800.0 nM 4.93 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 15730.0 nM 4.8 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Trypanosoma cruzi IC50 = 16122.34 nM 4.79 MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro). -
Trypanosoma brucei rhodesiense IC50 = 17135.32 nM 4.77 MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro). -
Unchecked IC50 = 17720.0 nM 4.75 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Leishmania infantum IC50 = 25398.42 nM 4.59 MMV: Inhibition of Leishmania infantum (MHOM/MA/BE/67) in vitro. -
MRC5 IC50 = 25608.87 nM 4.59 MMV: Cytotoxicity against human fibroblasts (MRC-5) cells. -

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/CHEMBL3301464 Unchecked 4
- 10.6019/CHEMBL3137381 Onchocerca lienalis 4
- 10.6019/CHEMBL3301550 Plasmodium falciparum 4
- 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/CHEMBL2028040 Trypanosoma brucei rhodesiense 1
- 10.6019/CHEMBL2028040 Trypanosoma cruzi 1
- 10.6019/CHEMBL2028040 MRC5 1
- 10.6019/CHEMBL3301448 Toxoplasma gondii 1
- 10.6019/CHEMBL2028040 Leishmania infantum 1
- 10.6019/CHEMBL3433997 Hexose transporter 1 1
18579783 10.1073/pnas.0802982105 Huh-7 1

Data from ChEMBL 36 via Core Engine