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Compound Detail

CHEMBL4209271

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O=C(CCn1cnc([N+](=O)[O-])n1)Nc1cc(-c2ccc(F)cc2)on1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4209271
Phase Preclinical
Structure Type MOL
InChI Key WWLWBFFUMIKYKF-UHFFFAOYSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

346.3
MW (Da)
2.01
ALogP
8
HBA
1
HBD
129.0
PSA (Ų)
0.53
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 C14H11FN6O4
MW 346.28
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -2.45

Activity Summary

IC50 7 meas. best 6.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma cruzi
CHEMBL368
 IC50 6.44 6.44 364.0 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 6.4 6.1033 400.0 3
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 5.84 5.84 1439.0 1
Leishmania donovani
CHEMBL367
 IC50 5.11 5.11 7790.0 1
Mycobacterium tuberculosis
CHEMBL360
 IC50 4.18 4.18 66000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma cruzi IC50 = 364.0 nM 6.44 Trypanocidal activity against Trypanosoma cruzi Tulahuen C4 amastigotes intra-pe... 27543881
Trypanosoma brucei brucei IC50 = 400.0 nM 6.4 Antiprotozoal activity against blood stream form of Trypanosoma brucei brucei as... 27543881
Trypanosoma brucei brucei IC50 = 760.0 nM 6.12 Antiprotozoal activity against wild type blood stream form of Trypanosoma brucei... 27543881
Trypanosoma brucei rhodesiense IC50 = 1439.0 nM 5.84 Antiprotozoal activity against Trypanosoma brucei rhodesiense STIB900 trypomasti... 27543881
Trypanosoma brucei brucei IC50 = 1610.0 nM 5.79 Antiprotozoal activity against blood stream form of Trypanosoma brucei brucei as... 27543881
Leishmania donovani IC50 = 7790.0 nM 5.11 Antiprotozoal activity against Leishmania donovani MHOM/ET/67/L82 alamar blue st... 27543881
Mycobacterium tuberculosis IC50 = 66000.0 nM 4.18 Antitubercular activity against Mycobacterium tuberculosis H37Rv ATCC 27294 afte... 28993106

Literature References

PubMed DOI Target Context # Activities
28993106 10.1016/j.bmc.2017.09.037 Mycobacterium tuberculosis 7
27543881 10.1016/j.ejmech.2016.08.002 Unchecked 4
27543881 10.1016/j.ejmech.2016.08.002 Trypanosoma brucei brucei 3
27543881 10.1016/j.ejmech.2016.08.002 Trypanosoma cruzi 2
27543881 10.1016/j.ejmech.2016.08.002 L6 1
27543881 10.1016/j.ejmech.2016.08.002 Leishmania donovani 1
27543881 10.1016/j.ejmech.2016.08.002 Trypanosoma brucei rhodesiense 1
27543881 10.1016/j.ejmech.2016.08.002 No relevant target 1

Data from ChEMBL 36 via Core Engine