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Compound Detail

CHEMBL227370

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FC(F)(F)c1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL227370
Phase Preclinical
Structure Type MOL
InChI Key AGSFSCDYZMGUGS-UHFFFAOYSA-N
6
Targets
13
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

501.7
MW (Da)
5.63
ALogP
1
HBA
1
HBD
28.7
PSA (Ų)
0.37
QED
2
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C8HBr4F3N2
MW 501.72
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness -0.34

Activity Summary

IC50 10 meas. best 8.7
Ki 3 meas. best 6.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trichomonas vaginalis
CHEMBL612884
 IC50 8.7 8.7 2.0 4
Giardia intestinalis
CHEMBL612652
 IC50 7.25 7.25 56.0 4
Entamoeba histolytica
CHEMBL612853
 IC50 6.52 6.52 302.0 2
Unchecked
CHEMBL612545
 Ki 6.43 6.43 370.0 1
Casein kinase II subunit alpha
CHEMBL3629
 Ki 6.4 6.4 400.0 1
Casein kinase 2
CHEMBL3988629
 Ki 6.22 6.22 600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trichomonas vaginalis IC50 = 1.995 nM 8.7 Antiprotozoal activity against Trichomonas vaginalis 20888242
Trichomonas vaginalis IC50 = 1.995 nM 8.7 Antimicrobial activity against Trichomonas vaginalis -
Trichomonas vaginalis IC50 = 2.0 nM 8.7 Antimicrobial activity against Trichomonas vaginalis -
Trichomonas vaginalis IC50 = 1.995 nM 8.7 Antiparasitic activity against trophozoite stage of Trichomonas vaginalis GT3 af... 28595066
Giardia intestinalis IC50 = 56.23 nM 7.25 Antiprotozoal activity against Giardia intestinalis 20888242
Giardia intestinalis IC50 = 56.23 nM 7.25 Antimicrobial activity against Giardia intestinalis -
Giardia intestinalis IC50 = 56.0 nM 7.25 Antimicrobial activity against Giardia intestinalis -
Giardia intestinalis IC50 = 56.23 nM 7.25 Antiparasitic activity against trophozoite stage of Giardia intestinalis IMSS:10... 28595066
Entamoeba histolytica IC50 = 302.0 nM 6.52 Antiamnesic activity against Entamoeba histolytica 17074492
Entamoeba histolytica IC50 = 302.0 nM 6.52 Antiparasitic activity against trophozoite stage of Entamoeba histolytica HM-1:I... 28595066
Unchecked Ki = 370.0 nM 6.43 Inhibition of rat liver Casein kinase 2 19748274
Casein kinase II subunit alpha Ki = 400.0 nM 6.4 Inhibition of CK2alpha (unknown origin) 26465079
Casein kinase 2 Ki = 600.0 nM 6.22 Inhibition of Rattus norvegicus (rat) liver cytosolic CK2 -

Literature References

PubMed DOI Target Context # Activities
- 10.1039/C0MD00159G Trichomonas vaginalis 2
- 10.1039/C0MD00159G Giardia intestinalis 2
17074492 10.1016/j.bmc.2006.10.019 Entamoeba histolytica 1
19748274 10.1016/j.bmc.2009.08.047 Unchecked 1
20888242 10.1016/j.bmc.2010.09.019 Trichomonas vaginalis 1
20888242 10.1016/j.bmc.2010.09.019 Giardia intestinalis 1
- 10.1007/s00044-010-9533-9 Casein kinase 2 1
26465079 10.1021/acs.jmedchem.5b00997 Casein kinase II subunit alpha 1
28595066 10.1016/j.ejmech.2017.05.058 Giardia intestinalis 1
28595066 10.1016/j.ejmech.2017.05.058 Entamoeba histolytica 1
28595066 10.1016/j.ejmech.2017.05.058 Trichomonas vaginalis 1

Data from ChEMBL 36 via Core Engine