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Compound Detail

CHEMBL1256703

ETHALFLURALIN
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C=C(C)CN(CC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1256703
Name ETHALFLURALIN
Phase Preclinical
Structure Type MOL
InChI Key PTFJIKYUEPWBMS-UHFFFAOYSA-N
1
Targets
12
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

333.3
MW (Da)
3.92
ALogP
5
HBA
0
HBD
89.5
PSA (Ų)
0.45
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H14F3N3O4
MW 333.27
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -1.14

Activity Summary

IC50 12 meas. best 6.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Toxoplasma gondii
CHEMBL612888
 IC50 6.58 5.4658 260.0 12

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Toxoplasma gondii IC50 = 260.0 nM 6.58 Antimicrobial activity against Toxoplasma gondii RH infected in HFF cells by pla... 20145086
Toxoplasma gondii IC50 = 650.0 nM 6.19 Antimicrobial activity against Toxoplasma gondii RH containing alpha1-tubulin I2... 20145086
Toxoplasma gondii IC50 = 1400.0 nM 5.85 Antimicrobial activity against Toxoplasma gondii RH containing alpha1-tubulin I2... 20145086
Toxoplasma gondii IC50 = 1600.0 nM 5.8 Antimicrobial activity against Toxoplasma gondii RH containing alpha1-tubulin R2... 20145086
Toxoplasma gondii IC50 = 1700.0 nM 5.77 Antimicrobial activity against Toxoplasma gondii RH containing alpha1-tubulin I2... 20145086
Toxoplasma gondii IC50 = 2100.0 nM 5.68 Antimicrobial activity against Toxoplasma gondii RH containing alpha1-tubulin F2... 20145086
Toxoplasma gondii IC50 = 2500.0 nM 5.6 Antimicrobial activity against Toxoplasma gondii RH containing alpha1-tubulin S6... 20145086
Toxoplasma gondii IC50 = 4200.0 nM 5.38 Antimicrobial activity against Toxoplasma gondii RH containing alpha1-tubulin H2... 20145086
Toxoplasma gondii IC50 = 13500.0 nM 4.87 Antimicrobial activity against Toxoplasma gondii RH containing alpha1-tubulin V4... 20145086
Toxoplasma gondii IC50 = 19500.0 nM 4.71 Antimicrobial activity against Toxoplasma gondii RH containing alpha1-tubulin R2... 20145086
Toxoplasma gondii IC50 = 24000.0 nM 4.62 Antimicrobial activity against Toxoplasma gondii RH containing alpha1-tubulin L1... 20145086
Toxoplasma gondii IC50 = 28700.0 nM 4.54 Antimicrobial activity against Toxoplasma gondii RH containing alpha1-tubulin T2... 20145086

Literature References

PubMed DOI Target Context # Activities
20145086 10.1128/aac.01150-09 Toxoplasma gondii 12
- 10.1016/j.cropro.2007.03.017 Sesamum indicum 9
- 10.1016/j.cropro.2007.03.017 Urochloa platyphylla 3
- 10.1016/j.cropro.2007.03.017 Amaranthus tuberculatus 3

Data from ChEMBL 36 via Core Engine