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Compound Detail

CHEMBL528437

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FC(F)(F)c1cccc(Nc2nc3ccccc3nc2Nc2cccc(C(F)(F)F)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL528437
Phase Preclinical
Structure Type MOL
InChI Key FOQJAGNDQYWIRF-UHFFFAOYSA-N
8
Targets
15
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

448.4
MW (Da)
7.15
ALogP
4
HBA
2
HBD
49.8
PSA (Ų)
0.33
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H14F6N4
MW 448.37
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.99

Activity Summary

IC50 11 meas. best 6.85
EC50 4 meas. best 6.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.85 5.765 140.0 4
Plasmodium falciparum
CHEMBL364
 EC50 6.5 6.4 313.0 2
Plasmodium falciparum
CHEMBL364
 IC50 6.13 6.03 739.1 2
Schistosoma mansoni
CHEMBL612893
 EC50 5.95 5.905 1120.0 2
Trypanosoma cruzi
CHEMBL368
 IC50 5.43 5.43 3749.4 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 5.42 5.42 3783.0 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 5.4 5.4 4000.0 1
Leishmania infantum
CHEMBL612848
 IC50 5.39 5.39 4057.0 1
MRC5
CHEMBL614181
 IC50 5.03 5.03 9306.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 140.0 nM 6.85 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Plasmodium falciparum EC50 = 313.0 nM 6.5 MMV: Inhibition of Plasmodium falciparum 3D7 (EC50). -
Plasmodium falciparum EC50 = 501.0 nM 6.3 MMV: Inhibition of Plasmodium falciparum K1 (EC50). -
Plasmodium falciparum IC50 = 739.1 nM 6.13 MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G... -
Schistosoma mansoni EC50 = 1120.0 nM 5.95 Antischistosomal activity against Schistosoma mansoni Puerto-Rican schistosomula... 34536671
Plasmodium falciparum IC50 = 1163.62 nM 5.93 MMV: Growth inhibition of P. falciparum cultures was quantified using a parasite... -
Schistosoma mansoni EC50 = 1380.0 nM 5.86 Antischistosomal activity against Schistosoma mansoni Puerto-Rican schistosomula... 34536671
Unchecked IC50 = 3450.0 nM 5.46 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Trypanosoma cruzi IC50 = 3749.42 nM 5.43 MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro). -
Trypanosoma brucei brucei IC50 = 3783.02 nM 5.42 MMV: Inhibition of Trypanosoma brucei brucei (Squib 427) (HAT in vitro). -
Trypanosoma brucei rhodesiense IC50 = 4000.0 nM 5.4 MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro). -
Leishmania infantum IC50 = 4056.99 nM 5.39 MMV: Inhibition of Leishmania infantum (MHOM/MA/BE/67) in vitro. -
Unchecked IC50 = 4130.0 nM 5.38 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 4270.0 nM 5.37 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
MRC5 IC50 = 9306.13 nM 5.03 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
20485427 10.1038/nature09107 Plasmodium falciparum 4
34536671 10.1016/j.ejmech.2021.113823 Schistosoma mansoni 4
- 10.6019/CHEMBL3301464 Unchecked 4
- 10.6019/CHEMBL2094260 Mycobacterium tuberculosis 4
- 10.6019/CHEMBL3137381 Onchocerca lienalis 4
- 10.6019/CHEMBL2028040 Plasmodium falciparum 3
- 10.6019/CHEMBL2363022 Schistosoma mansoni 3
- 10.6019/CHEMBL3301546 Saccharomyces cerevisiae 3
- 10.6019/CHEMBL3301458 Voltage-gated inwardly rectifying potassium channel KCNH2 2
- 10.6019/CHEMBL3301451 Plasmodium falciparum 2
- 10.6019/CHEMBL3433997 Glucose transporter 2
- 10.6019/CHEMBL3433997 Solute carrier family 2, facilitated glucose transporter member 1 2
- 10.6019/CHEMBL3433997 Hexose transporter 1 2
- 10.6019/CHEMBL3137356 Cryptosporidium parvum 1
- 10.6019/CHEMBL2448809 Plasmodium falciparum 1
- 10.6019/CHEMBL2094260 HepG2 1
- 10.6019/CHEMBL2028040 MRC5 1

Data from ChEMBL 36 via Core Engine