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Compound Detail

CHEMBL3410622

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O=C(Cn1cnc([N+](=O)[O-])n1)Nc1ccc(-c2ccc(Cl)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3410622
Phase Preclinical
Structure Type MOL
InChI Key CWFXOPAEXKNPOU-UHFFFAOYSA-N
4
Targets
10
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

357.8
MW (Da)
3.15
ALogP
6
HBA
1
HBD
103.0
PSA (Ų)
0.56
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H12ClN5O3
MW 357.76
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -2.05

Activity Summary

IC50 10 meas. best 7.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma cruzi
CHEMBL368
 IC50 7.35 7.35 45.0 2
Leishmania donovani
CHEMBL367
 IC50 6.77 6.77 170.0 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 6.16 6.13 690.0 3
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 6.05 6.045 900.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma cruzi IC50 = 45.0 nM 7.35 Antitrypanosomal activity against amastigote stage of Trypanosoma cruzi Tulahuen... 25580906
Trypanosoma cruzi IC50 = 45.0 nM 7.35 Antiparasitic activity against amastigote stage of Trypanosoma cruzi Tulahuen C4... 26344593
Leishmania donovani IC50 = 170.0 nM 6.77 Antiparasitic activity against axenic amastigote stage of Leishmania donovani MH... 26344593
Trypanosoma brucei brucei IC50 = 690.0 nM 6.16 Antiparasitic activity against blood stream form of Trypanosoma brucei brucei ov... 26344593
Trypanosoma brucei brucei IC50 = 690.0 nM 6.16 Antiparasitic activity against wild type blood stream form of Trypanosoma brucei... 26344593
Trypanosoma brucei brucei IC50 = 850.0 nM 6.07 Antiparasitic activity against blood stream form of Trypanosoma brucei brucei ov... 26344593
Trypanosoma brucei rhodesiense IC50 = 900.0 nM 6.05 Antiparasitic activity against trypomastigote stage of Trypanosoma brucei rhodes... 26344593
Trypanosoma brucei rhodesiense IC50 = 901.0 nM 6.04 Antitrypanosomal activity against trypomastigote stage of Trypanosoma brucei rho... 25580906

Literature References

PubMed DOI Target Context # Activities
25580906 10.1021/jm5015742 Trypanosoma cruzi 4
26344593 10.1016/j.bmc.2015.08.014 Trypanosoma brucei brucei 4
26344593 10.1016/j.bmc.2015.08.014 Unchecked 3
26344593 10.1016/j.bmc.2015.08.014 Trypanosoma cruzi 3
26344593 10.1016/j.bmc.2015.08.014 Leishmania donovani 3
26344593 10.1016/j.bmc.2015.08.014 ADMET 3
25580906 10.1021/jm5015742 Unchecked 2
25580906 10.1021/jm5015742 Trypanosoma brucei rhodesiense 1
25580906 10.1021/jm5015742 L6 1
25580906 10.1021/jm5015742 Mus musculus 1
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 Mus musculus 1

Data from ChEMBL 36 via Core Engine