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Compound Detail

CHEMBL3237096

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Fc1c(/N=N/Nc2cccc(C(F)(F)F)c2F)cccc1C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3237096
Phase Preclinical
Structure Type MOL
InChI Key OKNMHLWEONKRLN-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

369.2
MW (Da)
6.11
ALogP
2
HBA
1
HBD
36.8
PSA (Ų)
0.40
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H7F8N3
MW 369.21
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.93

Activity Summary

IC50 2 meas. best 5.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mycobacterium tuberculosis
CHEMBL360
 IC50 5.16 5.16 6880.0 1
ADMET
CHEMBL612558
 IC50 4.28 4.28 52680.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mycobacterium tuberculosis IC50 = 6880.0 nM 5.16 Antimycobacterial activity against Mycobacterium tuberculosis H37Rv after 6 days... 24631899
ADMET IC50 = 52680.0 nM 4.28 Cytotoxicity against mouse J774A1 cells after 24 hrs by neutral red dye uptake a... 24631899

Literature References

PubMed DOI Target Context # Activities
24631899 10.1016/j.ejmech.2014.02.065 Mycobacterium tuberculosis 4
24631899 10.1016/j.ejmech.2014.02.065 Salmonella typhimurium 4
24631899 10.1016/j.ejmech.2014.02.065 ADMET 1
24631899 10.1016/j.ejmech.2014.02.065 Unchecked 1
24631899 10.1016/j.ejmech.2014.02.065 Mycobacterium tuberculosis variant bovis 1
24631899 10.1016/j.ejmech.2014.02.065 Mycobacterium avium subsp. paratuberculosis 1
24631899 10.1016/j.ejmech.2014.02.065 NON-PROTEIN TARGET 1
24631899 10.1016/j.ejmech.2014.02.065 Mycobacterium ulcerans 1

Data from ChEMBL 36 via Core Engine