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Compound Detail

CHEMBL1256704

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

Basic Information

ChEMBL ID CHEMBL1256704
Name FLUCHLORALIN
Phase Preclinical
Structure Type MOL
InChI Key MNFMIVVPXOGUMX-UHFFFAOYSA-N
2
Targets
13
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

355.7
MW (Da)
3.98
ALogP
5
HBA
0
HBD
89.5
PSA (Ų)
0.42
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 C12H13ClF3N3O4
MW 355.70
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -1.18

Activity Summary

IC50 13 meas. best 6.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Toxoplasma gondii
CHEMBL612888
 IC50 6.48 5.5117 330.0 12
Cryptosporidium parvum
CHEMBL612855
 IC50 5.74 5.74 1810.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Toxoplasma gondii IC50 = 330.0 nM 6.48 Antimicrobial activity against Toxoplasma gondii RH infected in HFF cells by pla... 20145086
Toxoplasma gondii IC50 = 770.0 nM 6.11 Antimicrobial activity against Toxoplasma gondii RH containing alpha1-tubulin I2... 20145086
Toxoplasma gondii IC50 = 1000.0 nM 6.0 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 H2... 20145086
Cryptosporidium parvum IC50 = 1810.0 nM 5.74 Antimicrobial activity against Cryptosporidium parvum by short-term in vitro cul... 20145086
Toxoplasma gondii IC50 = 1900.0 nM 5.72 Antimicrobial activity against Toxoplasma gondii RH containing alpha1-tubulin S6... 20145086
Toxoplasma gondii IC50 = 2100.0 nM 5.68 Antimicrobial activity against Toxoplasma gondii RH containing alpha1-tubulin I2... 20145086
Toxoplasma gondii IC50 = 2200.0 nM 5.66 Antimicrobial activity against Toxoplasma gondii RH containing alpha1-tubulin R2... 20145086
Toxoplasma gondii IC50 = 3200.0 nM 5.5 Antimicrobial activity against Toxoplasma gondii RH containing alpha1-tubulin F2... 20145086
Toxoplasma gondii IC50 = 8000.0 nM 5.1 Antimicrobial activity against Toxoplasma gondii RH containing alpha1-tubulin V4... 20145086
Toxoplasma gondii IC50 = 17700.0 nM 4.75 Antimicrobial activity against Toxoplasma gondii RH containing alpha1-tubulin R2... 20145086
Toxoplasma gondii IC50 = 20500.0 nM 4.69 Antimicrobial activity against Toxoplasma gondii RH containing alpha1-tubulin T2... 20145086
Toxoplasma gondii IC50 = 22200.0 nM 4.65 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
20145086 10.1128/aac.01150-09 Cryptosporidium parvum 1

Data from ChEMBL 36 via Core Engine