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Compound Detail

CHEMBL3612343

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O=C(Cn1cnc([N+](=O)[O-])n1)Nc1ccc(Cc2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3612343
Phase Preclinical
Structure Type MOL
InChI Key WHZYACBFGYHXPS-UHFFFAOYSA-N
6
Targets
14
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

337.3
MW (Da)
2.42
ALogP
6
HBA
1
HBD
103.0
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 C17H15N5O3
MW 337.34
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.80

Activity Summary

IC50 14 meas. best 7.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma cruzi
CHEMBL368
 IC50 7.17 7.17 68.0 1
Leishmania donovani
CHEMBL367
 IC50 5.92 5.92 1200.0 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 5.68 5.68 2100.0 1
Mycobacterium tuberculosis
CHEMBL360
 IC50 5.21 4.5938 6200.0 8
L6
CHEMBL614793
 IC50 4.44 4.44 36000.0 2
THP-1
CHEMBL614245
 IC50 4.33 4.33 47000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma cruzi IC50 = 68.0 nM 7.17 Antiparasitic activity against amastigote stage of Trypanosoma cruzi Tulahuen C4... 26344593
Leishmania donovani IC50 = 1200.0 nM 5.92 Antiparasitic activity against axenic amastigote stage of Leishmania donovani MH... 26344593
Trypanosoma brucei rhodesiense IC50 = 2100.0 nM 5.68 Antiparasitic activity against trypomastigote stage of Trypanosoma brucei rhodes... 26344593
Mycobacterium tuberculosis IC50 = 6200.0 nM 5.21 Antitubercular activity against luxABCDE expressing Mycobacterium tuberculosis H... 28993106
Mycobacterium tuberculosis IC50 = 27000.0 nM 4.57 Antitubercular activity against rifampicin-resistant Mycobacterium tuberculosis ... 28993106
Mycobacterium tuberculosis IC50 = 28000.0 nM 4.55 Antitubercular activity against fluoroquinolone-resistant Mycobacterium tubercul... 28993106
Mycobacterium tuberculosis IC50 = 29000.0 nM 4.54 Antitubercular activity against isoniazid-resistant Mycobacterium tuberculosis I... 28993106
Mycobacterium tuberculosis IC50 = 30000.0 nM 4.52 Antitubercular activity against Mycobacterium tuberculosis H37Rv ATCC 27294 afte... 28993106
Mycobacterium tuberculosis IC50 = 33000.0 nM 4.48 Antitubercular activity against isoniazid-resistant Mycobacterium tuberculosis H... 28993106
Mycobacterium tuberculosis IC50 = 34000.0 nM 4.47 Antitubercular activity against rifampicin-resistant Mycobacterium tuberculosis ... 28993106
L6 IC50 = 36000.0 nM 4.44 Cytotoxicity against rat L6 cells assessed as growth inhibition after 72 hrs by ... 26344593
L6 IC50 = 36000.0 nM 4.44 Cytotoxicity against rat L6 cells after 2 days by CellTiter-Glo luminescent cell... 28993106
Mycobacterium tuberculosis IC50 = 39000.0 nM 4.41 Antitubercular activity against Mycobacterium tuberculosis H37Rv ATCC 27294 afte... 28993106
THP-1 IC50 = 47000.0 nM 4.33 Cytotoxicity against human THP1 cells after 3 days by luminescence assay 28993106

Literature References

PubMed DOI Target Context # Activities
28993106 10.1016/j.bmc.2017.09.037 Mycobacterium tuberculosis 24
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 THP-1 1
28993106 10.1016/j.bmc.2017.09.037 L6 1

Data from ChEMBL 36 via Core Engine