Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3358488

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C(NCCCCn1cnc([N+](=O)[O-])n1)c1nc2ccccc2s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3358488
Phase Preclinical
Structure Type MOL
InChI Key GPUWDIMZJWMPME-UHFFFAOYSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

346.4
MW (Da)
2.01
ALogP
8
HBA
1
HBD
115.8
PSA (Ų)
0.40
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 C14H14N6O3S
MW 346.37
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -2.33

Activity Summary

IC50 10 meas. best 6.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei brucei
CHEMBL612851
 IC50 6.44 6.0567 360.0 3
Trypanosoma cruzi
CHEMBL368
 IC50 6.38 6.38 422.0 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 5.76 5.76 1730.0 1
Mycobacterium tuberculosis
CHEMBL360
 IC50 5.31 4.945 4900.0 2
Leishmania donovani
CHEMBL367
 IC50 4.56 4.56 27700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei brucei IC50 = 360.0 nM 6.44 Trypanocidal activity against bloodstream forms of Trypanosoma brucei brucei Lis... 25240098
Trypanosoma cruzi IC50 = 422.0 nM 6.38 Antiparasitic activity against trypomastigote forms of Trypanosoma cruzi Tulahue... 25240098
Trypanosoma brucei brucei IC50 = 1360.0 nM 5.87 Trypanocidal activity against wild type bloodstream forms of Trypanosoma brucei ... 25240098
Trypanosoma brucei brucei IC50 = 1390.0 nM 5.86 Trypanocidal activity against bloodstream forms of Trypanosoma brucei brucei Lis... 25240098
Trypanosoma brucei rhodesiense IC50 = 1730.0 nM 5.76 Antiparasitic activity against bloodstream forms of Trypanosoma brucei rhodesien... 25240098
Mycobacterium tuberculosis IC50 = 4900.0 nM 5.31 Antitubercular activity against Mycobacterium tuberculosis H37Rv ATCC 27294 afte... 28993106
Mycobacterium tuberculosis IC50 = 26000.0 nM 4.58 Antitubercular activity against Mycobacterium tuberculosis H37Rv ATCC 27294 afte... 28993106
Leishmania donovani IC50 = 27700.0 nM 4.56 Antiparasitic activity against axenic amastigote forms of Leishmania donovani MH... 25240098

Literature References

PubMed DOI Target Context # Activities
28993106 10.1016/j.bmc.2017.09.037 Mycobacterium tuberculosis 24
25240098 10.1016/j.ejmech.2014.09.045 Trypanosoma brucei brucei 4
25240098 10.1016/j.ejmech.2014.09.045 Unchecked 3
25240098 10.1016/j.ejmech.2014.09.045 Trypanosoma cruzi 2
28993106 10.1016/j.bmc.2017.09.037 Unchecked 2
25240098 10.1016/j.ejmech.2014.09.045 L6 1
25240098 10.1016/j.ejmech.2014.09.045 Trypanosoma brucei rhodesiense 1
25240098 10.1016/j.ejmech.2014.09.045 Leishmania donovani 1
28993106 10.1016/j.bmc.2017.09.037 Vero 1
28993106 10.1016/j.bmc.2017.09.037 L6 1
28993106 10.1016/j.bmc.2017.09.037 No relevant target 1

Data from ChEMBL 36 via Core Engine