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Compound Detail

CHEMBL3612837

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O=C(Cn1ccnc1[N+](=O)[O-])Nc1ccc(Oc2ccc(F)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3612837
Phase Preclinical
Structure Type MOL
InChI Key WCXWMGPYJXLTFV-UHFFFAOYSA-N
5
Targets
14
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

356.3
MW (Da)
3.36
ALogP
6
HBA
1
HBD
99.3
PSA (Ų)
0.54
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 C17H13FN4O4
MW 356.31
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.54

Activity Summary

IC50 14 meas. best 6.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leishmania donovani
CHEMBL367
 IC50 6.54 5.695 290.0 2
Trypanosoma cruzi
CHEMBL368
 IC50 5.48 5.48 3300.0 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 4.89 4.89 13000.0 1
Mycobacterium tuberculosis
CHEMBL360
 IC50 4.77 4.2929 17000.0 7
Vero
CHEMBL391
 IC50 4.25 4.25 56000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leishmania donovani IC50 = 290.0 nM 6.54 Antiparasitic activity against axenic amastigote stage of Leishmania donovani MH... 26344593
Trypanosoma cruzi IC50 = 3300.0 nM 5.48 Antiparasitic activity against amastigote stage of Trypanosoma cruzi Tulahuen C4... 26344593
Trypanosoma brucei rhodesiense IC50 = 13000.0 nM 4.89 Antiparasitic activity against trypomastigote stage of Trypanosoma brucei rhodes... 26344593
Leishmania donovani IC50 = 14000.0 nM 4.85 Antileishmanial activity against amastigote stage of Leishmania donovani infecte... 26344593
Mycobacterium tuberculosis IC50 = 17000.0 nM 4.77 Antitubercular activity against Mycobacterium tuberculosis H37Rv ATCC 27294 afte... 28993106
Mycobacterium tuberculosis IC50 = 44000.0 nM 4.36 Antitubercular activity against Mycobacterium tuberculosis H37Rv ATCC 27294 afte... 28993106
Mycobacterium tuberculosis IC50 = 46000.0 nM 4.34 Antitubercular activity against rifampicin-resistant Mycobacterium tuberculosis ... 28993106
Vero IC50 = 56000.0 nM 4.25 Cytotoxicity against African green monkey Vero cells after 2 days by CellTiter-G... 28993106
Mycobacterium tuberculosis IC50 = 65000.0 nM 4.19 Antitubercular activity against isoniazid-resistant Mycobacterium tuberculosis H... 28993106
Mycobacterium tuberculosis IC50 = 70000.0 nM 4.16 Antitubercular activity against isoniazid-resistant Mycobacterium tuberculosis I... 28993106
Mycobacterium tuberculosis IC50 = 75000.0 nM 4.12 Antitubercular activity against fluoroquinolone-resistant Mycobacterium tubercul... 28993106
Mycobacterium tuberculosis IC50 = 78000.0 nM 4.11 Antitubercular activity against rifampicin-resistant Mycobacterium tuberculosis ... 28993106

Literature References

PubMed DOI Target Context # Activities
28993106 10.1016/j.bmc.2017.09.037 Mycobacterium tuberculosis 23
26344593 10.1016/j.bmc.2015.08.014 Unchecked 3
26344593 10.1016/j.bmc.2015.08.014 Leishmania donovani 3
26344593 10.1016/j.bmc.2015.08.014 Trypanosoma cruzi 2
26344593 10.1016/j.bmc.2015.08.014 Trypanosoma brucei rhodesiense 1
26344593 10.1016/j.bmc.2015.08.014 L6 1
26344593 10.1016/j.bmc.2015.08.014 ADMET 1
28993106 10.1016/j.bmc.2017.09.037 Vero 1
28993106 10.1016/j.bmc.2017.09.037 L6 1

Data from ChEMBL 36 via Core Engine