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Compound Detail

CHEMBL56234

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FC(F)(F)c1nc2cc(Cl)c(Cl)cc2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL56234
Phase Preclinical
Structure Type MOL
InChI Key KUMRUFFLHYXFLV-UHFFFAOYSA-N
6
Targets
11
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

255.0
MW (Da)
3.89
ALogP
1
HBA
1
HBD
28.7
PSA (Ų)
0.76
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C8H3Cl2F3N2
MW 255.03
Aromatic Rings 2
Heavy Atoms 15
NP-Likeness -1.49

Activity Summary

IC50 11 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Entamoeba histolytica
CHEMBL612853
 IC50 7.96 7.96 11.0 2
Giardia intestinalis
CHEMBL612652
 IC50 7.11 7.11 78.0 3
Trichomonas vaginalis
CHEMBL612884
 IC50 6.63 6.63 235.0 1
Leishmania amazonensis
CHEMBL612877
 IC50 5.39 5.22 4110.0 2
Leishmania infantum
CHEMBL612848
 IC50 5.06 4.93 8630.0 2
Leishmania mexicana
CHEMBL612880
 IC50 4.68 4.68 20800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Entamoeba histolytica IC50 = 11.0 nM 7.96 In vitro antiprotozoal activity against Entamoeba histolytica 11206455
Entamoeba histolytica IC50 = 11.0 nM 7.96 Antiprotozoal activity against Entamoeba histolytica HM-1:IMSS after 48 hrs 20430484
Giardia intestinalis IC50 = 78.0 nM 7.11 In vitro antiprotozoal activity against Giardia lamblia 11206455
Giardia intestinalis IC50 = 78.0 nM 7.11 Antiprotozoal activity against Giardia intestinalis IMSS:0989:1 after 48 hrs 20430484
Giardia intestinalis IC50 = 78.0 nM 7.11 Antiparasitic activity against Giardia duodenalis IMSS:0989 after 48 hrs 22464423
Trichomonas vaginalis IC50 = 235.0 nM 6.63 Antiprotozoal activity against Trichomonas vaginalis G3 after 48 hrs 20430484
Leishmania amazonensis IC50 = 4110.0 nM 5.39 Antileishmanial activity against promastigote form of Leishmania amazonensis MHO... 34171661
Leishmania infantum IC50 = 8630.0 nM 5.06 Antileishmanial activity against promastigote form of Leishmania infantum MCAN/E... 34171661
Leishmania amazonensis IC50 = 9000.0 nM 5.05 Antileishmanial activity against Leishmania amazonensis MHOM/BR/79/Maria intrace... 34171661
Leishmania infantum IC50 = 15790.0 nM 4.8 Antileishmanial activity against Leishmania infantum MCAN/ES/92/BCN83 intracellu... 34171661
Leishmania mexicana IC50 = 20800.0 nM 4.68 Antileishmanial activity against Leishmania mexicana MHOM/MX92/UAY68 after 48 hr... 20430484

Literature References

PubMed DOI Target Context # Activities
11206455 10.1016/s0960-894x(00)00619-3 Trichinella spiralis 4
11206455 10.1016/s0960-894x(00)00619-3 Rattus norvegicus 4
22464423 10.1016/j.ejmech.2012.03.014 No relevant target 4
20430484 10.1016/j.ejmech.2010.03.050 Trichinella spiralis 3
22225635 10.1016/j.bmcl.2011.12.088 HCT-116 2
22225635 10.1016/j.bmcl.2011.12.088 MCF7 2
34171661 10.1016/j.ejmech.2021.113606 Leishmania amazonensis 2
34171661 10.1016/j.ejmech.2021.113606 Leishmania infantum 2
11206455 10.1016/s0960-894x(00)00619-3 Giardia intestinalis 1
11206455 10.1016/s0960-894x(00)00619-3 Entamoeba histolytica 1
20430484 10.1016/j.ejmech.2010.03.050 Leishmania mexicana 1
20430484 10.1016/j.ejmech.2010.03.050 Trichomonas vaginalis 1
20430484 10.1016/j.ejmech.2010.03.050 Entamoeba histolytica 1
20430484 10.1016/j.ejmech.2010.03.050 Giardia intestinalis 1
22464423 10.1016/j.ejmech.2012.03.014 Giardia intestinalis 1

Data from ChEMBL 36 via Core Engine