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Compound Detail

CHEMBL3612344

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O=C(Cn1cnc([N+](=O)[O-])n1)Nc1cccc(OCc2ccccc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3612344
Phase Preclinical
Structure Type MOL
InChI Key VBKTWFQTQBAKGP-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

353.3
MW (Da)
2.40
ALogP
7
HBA
1
HBD
112.2
PSA (Ų)
0.52
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H15N5O4
MW 353.34
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -2.10

Activity Summary

IC50 8 meas. best 7.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma cruzi
CHEMBL368
 IC50 7.55 7.235 28.0 2
Leishmania donovani
CHEMBL367
 IC50 5.47 5.47 3363.0 2
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 5.31 5.31 4860.0 2
L6
CHEMBL614793
 IC50 4.17 4.17 68000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma cruzi IC50 = 28.0 nM 7.55 Antiparasitic activity against amastigote stage of Trypanosoma cruzi Tulahuen C4... 26344593
Trypanosoma cruzi IC50 = 119.0 nM 6.92 Trypanocidal activity against Trypanosoma cruzi Tulahuen C4 amastigotes intra-pe... 27543881
Leishmania donovani IC50 = 3400.0 nM 5.47 Antiparasitic activity against axenic amastigote stage of Leishmania donovani MH... 26344593
Leishmania donovani IC50 = 3363.0 nM 5.47 Antiprotozoal activity against Leishmania donovani MHOM/ET/67/L82 alamar blue st... 27543881
Trypanosoma brucei rhodesiense IC50 = 4900.0 nM 5.31 Antiparasitic activity against trypomastigote stage of Trypanosoma brucei rhodes... 26344593
Trypanosoma brucei rhodesiense IC50 = 4860.0 nM 5.31 Antiprotozoal activity against Trypanosoma brucei rhodesiense STIB900 trypomasti... 27543881
L6 IC50 = 68000.0 nM 4.17 Cytotoxicity against rat L6 cells assessed as growth inhibition after 72 hrs by ... 26344593
L6 IC50 = 68400.0 nM 4.17 Cytotoxicity against rat L6 cells assessed as reduction in cell viability by ala... 27543881

Literature References

PubMed DOI Target Context # Activities
26344593 10.1016/j.bmc.2015.08.014 Unchecked 3
27543881 10.1016/j.ejmech.2016.08.002 Unchecked 3
26344593 10.1016/j.bmc.2015.08.014 Trypanosoma cruzi 2
27543881 10.1016/j.ejmech.2016.08.002 Trypanosoma cruzi 2
26344593 10.1016/j.bmc.2015.08.014 Trypanosoma brucei rhodesiense 1
26344593 10.1016/j.bmc.2015.08.014 Leishmania donovani 1
26344593 10.1016/j.bmc.2015.08.014 L6 1
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