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Compound Detail

CHEMBL1270445

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Cn1c(C(F)(F)F)nc2ccc(C(=O)c3ccccc3)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1270445
Phase Preclinical
Structure Type MOL
InChI Key NTDYNSNKQYFASX-UHFFFAOYSA-N
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

304.3
MW (Da)
3.82
ALogP
3
HBA
0
HBD
34.9
PSA (Ų)
0.67
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 C16H11F3N2O
MW 304.27
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.18

Activity Summary

IC50 6 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Giardia intestinalis
CHEMBL612652
 IC50 5.89 5.89 1288.2 3
Trichomonas vaginalis
CHEMBL612884
 IC50 4.97 4.97 10715.2 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Giardia intestinalis IC50 = 1288.25 nM 5.89 Antiprotozoal activity against Giardia intestinalis 20888242
Giardia intestinalis IC50 = 1288.25 nM 5.89 Antimicrobial activity against Giardia intestinalis -
Giardia intestinalis IC50 = 1288.25 nM 5.89 Antiparasitic activity against trophozoite stage of Giardia intestinalis IMSS:09... 28595066
Trichomonas vaginalis IC50 = 10715.19 nM 4.97 Antiprotozoal activity against Trichomonas vaginalis 20888242
Trichomonas vaginalis IC50 = 10715.19 nM 4.97 Antimicrobial activity against Trichomonas vaginalis -
Trichomonas vaginalis IC50 = 10715.19 nM 4.97 Antiparasitic activity against trophozoite stage of Trichomonas vaginalis GT3 af... 28595066

Literature References

PubMed DOI Target Context # Activities
20888242 10.1016/j.bmc.2010.09.019 Trichomonas vaginalis 1
20888242 10.1016/j.bmc.2010.09.019 Giardia intestinalis 1
- 10.1039/C0MD00159G Trichomonas vaginalis 1
- 10.1039/C0MD00159G Giardia intestinalis 1
28595066 10.1016/j.ejmech.2017.05.058 Giardia intestinalis 1
28595066 10.1016/j.ejmech.2017.05.058 Trichomonas vaginalis 1

Data from ChEMBL 36 via Core Engine