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Compound Detail

CHEMBL3410626

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O=C(Cn1cnc([N+](=O)[O-])n1)Nc1ccc(N2CCCCC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3410626
Phase Preclinical
Structure Type MOL
InChI Key VOJDLCVINVCFMX-UHFFFAOYSA-N
3
Targets
12
Activities
1
Assay Types
2
PK Parameters
9
Publications
0
Known Names

Molecular Properties

330.4
MW (Da)
1.82
ALogP
7
HBA
1
HBD
106.2
PSA (Ų)
0.66
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 C15H18N6O3
MW 330.35
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -2.33

Activity Summary

IC50 12 meas. best 6.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma cruzi
CHEMBL368
 IC50 6.26 6.26 554.0 1
Mycobacterium tuberculosis
CHEMBL360
 IC50 4.96 4.5038 11000.0 8
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 4.77 4.77 17015.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 2.683 hr Homo sapiens
T1/2 3.0 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma cruzi IC50 = 554.0 nM 6.26 Antitrypanosomal activity against amastigote stage of Trypanosoma cruzi Tulahuen... 25580906
Mycobacterium tuberculosis IC50 = 11000.0 nM 4.96 Antitubercular activity against luxABCDE expressing Mycobacterium tuberculosis H... 28993106
Trypanosoma brucei rhodesiense IC50 = 17015.0 nM 4.77 Antitrypanosomal activity against trypomastigote stage of Trypanosoma brucei rho... 25580906
Mycobacterium tuberculosis IC50 = 25000.0 nM 4.6 Antitubercular activity against rifampicin-resistant Mycobacterium tuberculosis ... 28993106
Mycobacterium tuberculosis IC50 = 29000.0 nM 4.54 Antitubercular activity against Mycobacterium tuberculosis H37Rv ATCC 27294 afte... 28993106
Mycobacterium tuberculosis IC50 = 30000.0 nM 4.52 Antitubercular activity against isoniazid-resistant Mycobacterium tuberculosis I... 28993106
Mycobacterium tuberculosis IC50 = 32000.0 nM 4.5 Antitubercular activity against fluoroquinolone-resistant Mycobacterium tubercul... 28993106
Mycobacterium tuberculosis IC50 = 34000.0 nM 4.47 Antitubercular activity against isoniazid-resistant Mycobacterium tuberculosis H... 28993106
Mycobacterium tuberculosis IC50 = 36000.0 nM 4.44 Antitubercular activity against rifampicin-resistant Mycobacterium tuberculosis ... 28993106
Mycobacterium tuberculosis IC50 = 99000.0 nM 4.0 Antitubercular activity against Mycobacterium tuberculosis H37Rv ATCC 27294 afte... 28993106

Literature References

PubMed DOI Target Context # Activities
28993106 10.1016/j.bmc.2017.09.037 Mycobacterium tuberculosis 24
28993106 10.1016/j.bmc.2017.09.037 ADMET 6
25580906 10.1021/jm5015742 Trypanosoma brucei rhodesiense 1
25580906 10.1021/jm5015742 Trypanosoma cruzi 1
25580906 10.1021/jm5015742 Unchecked 1
25580906 10.1021/jm5015742 L6 1
28993106 10.1016/j.bmc.2017.09.037 THP-1 1
28993106 10.1016/j.bmc.2017.09.037 L6 1
28993106 10.1016/j.bmc.2017.09.037 HepG2 1

Data from ChEMBL 36 via Core Engine