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Compound Detail

CHEMBL1256668

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

Basic Information

ChEMBL ID CHEMBL1256668
Name BENFLURALIN
Phase Preclinical
Structure Type MOL
InChI Key SMDHCQAYESWHAE-UHFFFAOYSA-N
1
Targets
12
Activities
1
Assay Types
0
PK Parameters
7
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 -1.31

Activity Summary

IC50 12 meas. best 5.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Toxoplasma gondii
CHEMBL612888
 IC50 5.82 4.99 1500.0 12

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Toxoplasma gondii IC50 = 1500.0 nM 5.82 Antimicrobial activity against Toxoplasma gondii RH infected in HFF cells by pla... 20145086
Toxoplasma gondii IC50 = 3700.0 nM 5.43 Antimicrobial activity against Toxoplasma gondii RH containing alpha1-tubulin I2... 20145086
Toxoplasma gondii IC50 = 4600.0 nM 5.34 Antimicrobial activity against Toxoplasma gondii RH containing alpha1-tubulin I2... 20145086
Toxoplasma gondii IC50 = 7400.0 nM 5.13 Antimicrobial activity against Toxoplasma gondii RH containing alpha1-tubulin S6... 20145086
Toxoplasma gondii IC50 = 9300.0 nM 5.03 Antimicrobial activity against Toxoplasma gondii RH containing alpha1-tubulin I2... 20145086
Toxoplasma gondii IC50 = 12000.0 nM 4.92 Antimicrobial activity against Toxoplasma gondii RH containing alpha1-tubulin R2... 20145086
Toxoplasma gondii IC50 = 15200.0 nM 4.82 Antimicrobial activity against Toxoplasma gondii RH containing alpha1-tubulin H2... 20145086
Toxoplasma gondii IC50 = 15700.0 nM 4.8 Antimicrobial activity against Toxoplasma gondii RH containing alpha1-tubulin F2... 20145086
Toxoplasma gondii IC50 = 18800.0 nM 4.73 Antimicrobial activity against Toxoplasma gondii RH containing alpha1-tubulin V4... 20145086
Toxoplasma gondii IC50 = 21700.0 nM 4.66 Antimicrobial activity against Toxoplasma gondii RH containing alpha1-tubulin R2... 20145086
Toxoplasma gondii IC50 = 22900.0 nM 4.64 Antimicrobial activity against Toxoplasma gondii RH containing alpha1-tubulin T2... 20145086
Toxoplasma gondii IC50 = 27700.0 nM 4.56 Antimicrobial activity against Toxoplasma gondii RH containing alpha1-tubulin L1... 20145086

Literature References

PubMed DOI Target Context # Activities
20145086 10.1128/aac.01150-09 Toxoplasma gondii 12
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
23571415 10.1124/mol.112.084152 Solute carrier organic anion transporter family member 1B1 1
23571415 10.1124/mol.112.084152 Solute carrier organic anion transporter family member 1B3 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1

Data from ChEMBL 36 via Core Engine