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Compound Detail

CHEMBL3612346

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O=C(Cn1ccnc1[N+](=O)[O-])Nc1ccc(Oc2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3612346
Phase Preclinical
Structure Type MOL
InChI Key GBMFBBOIMHAHSG-UHFFFAOYSA-N
6
Targets
14
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

338.3
MW (Da)
3.22
ALogP
6
HBA
1
HBD
99.3
PSA (Ų)
0.55
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 C17H14N4O4
MW 338.32
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.35

Activity Summary

IC50 14 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leishmania donovani
CHEMBL367
 IC50 6.1 5.45 790.0 2
Trypanosoma cruzi
CHEMBL368
 IC50 5.38 5.38 4200.0 1
Mycobacterium tuberculosis
CHEMBL360
 IC50 4.85 4.25 14000.0 6
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 4.82 4.82 15000.0 1
L6
CHEMBL614793
 IC50 4.21 4.205 62000.0 2
Vero
CHEMBL391
 IC50 4.01 4.01 98000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leishmania donovani IC50 = 790.0 nM 6.1 Antiparasitic activity against axenic amastigote stage of Leishmania donovani MH... 26344593
Trypanosoma cruzi IC50 = 4200.0 nM 5.38 Antiparasitic activity against amastigote stage of Trypanosoma cruzi Tulahuen C4... 26344593
Mycobacterium tuberculosis IC50 = 14000.0 nM 4.85 Antitubercular activity against Mycobacterium tuberculosis H37Rv ATCC 27294 afte... 28993106
Trypanosoma brucei rhodesiense IC50 = 15000.0 nM 4.82 Antiparasitic activity against trypomastigote stage of Trypanosoma brucei rhodes... 26344593
Leishmania donovani IC50 = 16000.0 nM 4.8 Antileishmanial activity against amastigote stage of Leishmania donovani infecte... 26344593
Mycobacterium tuberculosis IC50 = 60000.0 nM 4.22 Antitubercular activity against Mycobacterium tuberculosis H37Rv ATCC 27294 afte... 28993106
L6 IC50 = 62000.0 nM 4.21 Cytotoxicity against rat L6 cells assessed as growth inhibition after 72 hrs by ... 26344593
L6 IC50 = 63000.0 nM 4.2 Cytotoxicity against rat L6 cells after 2 days by CellTiter-Glo luminescent cell... 28993106
Mycobacterium tuberculosis IC50 = 74000.0 nM 4.13 Antitubercular activity against fluoroquinolone-resistant Mycobacterium tubercul... 28993106
Mycobacterium tuberculosis IC50 = 75000.0 nM 4.12 Antitubercular activity against isoniazid-resistant Mycobacterium tuberculosis H... 28993106
Mycobacterium tuberculosis IC50 = 80000.0 nM 4.1 Antitubercular activity against isoniazid-resistant Mycobacterium tuberculosis I... 28993106
Mycobacterium tuberculosis IC50 = 84000.0 nM 4.08 Antitubercular activity against rifampicin-resistant Mycobacterium tuberculosis ... 28993106
Vero IC50 = 98000.0 nM 4.01 Cytotoxicity against African green monkey Vero cells after 2 days by CellTiter-G... 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 Leishmania donovani 3
26344593 10.1016/j.bmc.2015.08.014 Trypanosoma cruzi 2
26344593 10.1016/j.bmc.2015.08.014 Unchecked 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