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Compound Detail

CHEMBL591393

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O=C(Nc1ccc(F)c(Cl)c1)Nc1ccc(Cl)c(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL591393
Phase Preclinical
Structure Type MOL
InChI Key LKBBAJFXXZYVQV-UHFFFAOYSA-N
10
Targets
15
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

333.6
MW (Da)
5.43
ALogP
1
HBA
2
HBD
41.1
PSA (Ų)
0.76
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H8Cl3FN2O
MW 333.58
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -1.95

Activity Summary

IC50 13 meas. best 5.74
EC50 2 meas. best 5.69

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 5.74 5.74 1828.0 1
Plasmodium falciparum
CHEMBL364
 EC50 5.69 5.68 2060.0 2
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 5.48 5.48 3326.9 1
Unchecked
CHEMBL612545
 IC50 5.47 5.4525 3390.0 4
Trypanosoma cruzi
CHEMBL368
 IC50 5.43 5.43 3703.5 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 5.4 5.4 3941.4 1
MRC5
CHEMBL614181
 IC50 5.34 5.34 4514.6 1
Solute carrier family 2, facilitated glucose transporter member 1
CHEMBL2535
 IC50 5.17 5.17 6745.0 1
Glucose transporter
CHEMBL3431938
 IC50 5.17 5.17 6745.0 1
Leishmania infantum
CHEMBL612848
 IC50 4.79 4.79 16227.9 1
Toxoplasma gondii
CHEMBL612888
 IC50 4.58 4.58 26490.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 1828.0 nM 5.74 MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G... -
Plasmodium falciparum EC50 = 2060.0 nM 5.69 MMV: Inhibition of Plasmodium falciparum 3D7 (EC50). -
Plasmodium falciparum EC50 = 2130.0 nM 5.67 MMV: Inhibition of Plasmodium falciparum K1 (EC50). -
Trypanosoma brucei rhodesiense IC50 = 3326.9 nM 5.48 MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro). -
Unchecked IC50 = 3390.0 nM 5.47 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 3390.0 nM 5.47 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 3530.0 nM 5.45 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Trypanosoma cruzi IC50 = 3703.5 nM 5.43 MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro). -
Unchecked IC50 = 3810.0 nM 5.42 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Trypanosoma brucei brucei IC50 = 3941.44 nM 5.4 MMV: Inhibition of Trypanosoma brucei brucei (Squib 427) (HAT in vitro). -
MRC5 IC50 = 4514.62 nM 5.34 MMV: Cytotoxicity against human fibroblasts (MRC-5) cells. -
Glucose transporter IC50 = 6745.0 nM 5.17 ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes... -
Solute carrier family 2, facilitated glucose transporter member 1 IC50 = 6745.0 nM 5.17 ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes... -
Leishmania infantum IC50 = 16227.94 nM 4.79 MMV: Inhibition of Leishmania infantum (MHOM/MA/BE/67) in vitro. -
Toxoplasma gondii IC50 = 26490.0 nM 4.58 MMV: A total of 100ul of inoculum was added to each well (parasite/cell ratio, ~... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL2363022 Schistosoma mansoni 9
- 10.6019/CHEMBL3301472 Human immunodeficiency virus 1 7
- 10.6019/CHEMBL3301486 Unchecked 7
- 10.6019/CHEMBL3301472 NON-PROTEIN TARGET 6
- 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/CHEMBL3301546 Saccharomyces cerevisiae 3
- 10.6019/CHEMBL3301458 Voltage-gated inwardly rectifying potassium channel KCNH2 2
- 10.6019/CHEMBL3301451 Plasmodium falciparum 2
20485428 10.1038/nature09099 Plasmodium falciparum 2
24183589 10.1016/j.bmc.2013.09.022 Unchecked 2
24183589 10.1016/j.bmc.2013.09.022 ADMET 2
- 10.6019/CHEMBL2448809 Plasmodium falciparum 1
- 10.6019/CHEMBL3137356 Cryptosporidium parvum 1
- 10.6019/CHEMBL2028040 Trypanosoma brucei rhodesiense 1
- 10.6019/CHEMBL2028040 Trypanosoma brucei brucei 1
- 10.6019/CHEMBL2028040 Trypanosoma cruzi 1
- 10.6019/CHEMBL3433997 Solute carrier family 2, facilitated glucose transporter member 1 1

Data from ChEMBL 36 via Core Engine