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Compound Detail

CHEMBL31970

TRIFLURALIN
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CCCN(CCC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL31970
Name TRIFLURALIN
Phase Preclinical
Structure Type MOL
InChI Key ZSDSQXJSNMTJDA-UHFFFAOYSA-N
4
Targets
22
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

335.3
MW (Da)
4.15
ALogP
5
HBA
0
HBD
89.5
PSA (Ų)
0.55
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H16F3N3O4
MW 335.28
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -1.19

Activity Summary

IC50 22 meas. best 6.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Toxoplasma gondii
CHEMBL612888
 IC50 6.28 5.3477 520.0 13
Cryptosporidium parvum
CHEMBL612855
 IC50 6.12 5.915 750.0 2
Plasmodium falciparum
CHEMBL364
 IC50 5.54 5.54 2900.0 1
Unchecked
CHEMBL612545
 IC50 5.0 4.625 10000.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Toxoplasma gondii IC50 = 520.0 nM 6.28 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 infected in HFF after 8 days by... 20675138
Cryptosporidium parvum IC50 = 750.0 nM 6.12 Antimicrobial activity against Cryptosporidium parvum infected in HCT8 cells ass... 21889338
Toxoplasma gondii IC50 = 1800.0 nM 5.75 Antimicrobial activity against Toxoplasma gondii RH containing alpha1-tubulin I2... 20145086
Toxoplasma gondii IC50 = 1900.0 nM 5.72 Antimicrobial activity against Toxoplasma gondii RH containing alpha1-tubulin I2... 20145086
Cryptosporidium parvum IC50 = 1940.0 nM 5.71 Antimicrobial activity against Cryptosporidium parvum by short-term in vitro cul... 20145086
Toxoplasma gondii IC50 = 2800.0 nM 5.55 Antimicrobial activity against Toxoplasma gondii RH containing alpha1-tubulin S6... 20145086
Plasmodium falciparum IC50 = 2900.0 nM 5.54 Antimicrobial activity against Plasmodium falciparum 21889338
Toxoplasma gondii IC50 = 4100.0 nM 5.39 Antimicrobial activity against Toxoplasma gondii RH containing alpha1-tubulin R2... 20145086
Toxoplasma gondii IC50 = 4200.0 nM 5.38 Antimicrobial activity against Toxoplasma gondii RH containing alpha1-tubulin F2... 20145086
Toxoplasma gondii IC50 = 5100.0 nM 5.29 Antimicrobial activity against Toxoplasma gondii RH containing alpha1-tubulin I2... 20145086
Toxoplasma gondii IC50 = 5300.0 nM 5.28 Antimicrobial activity against Toxoplasma gondii RH containing alpha1-tubulin H2... 20145086
Unchecked IC50 = 10000.0 nM 5.0 Inhibition of Spinacia oleracea (spinach) chloroplast electron transport chain-m... 16660197
Unchecked IC50 = 10000.0 nM 5.0 Inhibition of Spinacia oleracea (spinach) chloroplast electron transport chain a... 16660197
Toxoplasma gondii IC50 = 13800.0 nM 4.86 Antimicrobial activity against Toxoplasma gondii RH containing alpha1-tubulin V4... 20145086
Unchecked IC50 = 20000.0 nM 4.7 Inhibition of Spinacia oleracea (spinach) chloroplast electron transport chain-m... 16660197
Unchecked IC50 = 20000.0 nM 4.7 Inhibition of Spinacia oleracea (spinach) chloroplast electron transport chain-m... 16660197
Toxoplasma gondii IC50 = 23400.0 nM 4.63 Antimicrobial activity against Toxoplasma gondii RH containing alpha1-tubulin T2... 20145086
Toxoplasma gondii IC50 = 23300.0 nM 4.63 Antimicrobial activity against Toxoplasma gondii RH containing alpha1-tubulin R2... 20145086
Toxoplasma gondii IC50 = 27000.0 nM 4.57 Antimicrobial activity against Toxoplasma gondii RH containing alpha1-tubulin L1... 20145086

Literature References

PubMed DOI Target Context # Activities
16660197 10.1104/pp.60.6.840 Unchecked 30
20145086 10.1128/aac.01150-09 Toxoplasma gondii 12
- 10.1016/j.cropro.2007.03.017 Sesamum indicum 9
- 10.1016/j.cropro.2007.04.012 Digitaria 6
- 10.1016/j.cropro.2007.04.012 Portulaca oleracea 6
- 10.1016/j.cropro.2007.04.012 Eleusine indica 6
- 10.1016/j.cropro.2007.04.012 Corynandra viscosa 6
- 10.1016/j.cropro.2007.04.012 Echinochloa colona 6
- 10.1016/j.cropro.2007.04.012 Boerhavia erecta 6
- 10.1016/j.cropro.2007.04.012 Amaranthus dubius 6
- 10.1016/j.cropro.2007.04.012 Trianthema 6
16660197 10.1104/pp.60.6.840 Photosystem I iron-sulfur center 3
- 10.1016/j.cropro.2007.03.017 Amaranthus tuberculatus 3
- 10.1016/j.cropro.2007.03.017 Urochloa platyphylla 3
19926293 10.1016/j.bmc.2009.10.059 ADMET 3
16660197 10.1104/pp.60.6.840 Photosystem II protein D1 3
17626882 10.1126/science.1138275 No relevant target 2
- 10.1016/j.cropro.2007.04.012 Cyperus 2
18295489 10.1016/j.bmc.2007.11.029 Rattus norvegicus 2
- 10.1016/j.cropro.2007.04.012 Poaceae 2

Data from ChEMBL 36 via Core Engine