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

CHEMBL3410623

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(Cn1cnc([N+](=O)[O-])n1)Nc1nc(-c2ccc(F)c(F)c2)cs1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3410623
Phase Preclinical
Structure Type MOL
InChI Key GJWQDIOMJRXVFK-UHFFFAOYSA-N
6
Targets
13
Activities
1
Assay Types
2
PK Parameters
9
Publications
0
Known Names

Molecular Properties

366.3
MW (Da)
2.23
ALogP
8
HBA
1
HBD
115.8
PSA (Ų)
0.55
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 C13H8F2N6O3S
MW 366.31
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -3.05

Activity Summary

IC50 13 meas. best 6.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma cruzi
CHEMBL368
 IC50 6.34 6.34 459.0 1
Mycobacterium tuberculosis
CHEMBL360
 IC50 5.06 4.61 8700.0 7
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 4.79 4.79 16066.0 1
Vero
CHEMBL391
 IC50 4.26 4.26 55000.0 1
HepG2
CHEMBL395
 IC50 4.11 4.11 78000.0 1
L6
CHEMBL614793
 IC50 4.06 4.055 88000.0 2

Pharmacokinetic Data

Parameter Value Units Species
T1/2 3.0 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 = 459.0 nM 6.34 Antitrypanosomal activity against amastigote stage of Trypanosoma cruzi Tulahuen... 25580906
Mycobacterium tuberculosis IC50 = 8700.0 nM 5.06 Antitubercular activity against Mycobacterium tuberculosis H37Rv ATCC 27294 afte... 28993106
Trypanosoma brucei rhodesiense IC50 = 16066.0 nM 4.79 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 = 27000.0 nM 4.57 Antitubercular activity against Mycobacterium tuberculosis H37Rv ATCC 27294 afte... 28993106
Mycobacterium tuberculosis IC50 = 30000.0 nM 4.52 Antitubercular activity against rifampicin-resistant Mycobacterium tuberculosis ... 28993106
Mycobacterium tuberculosis IC50 = 31000.0 nM 4.51 Antitubercular activity against fluoroquinolone-resistant Mycobacterium tubercul... 28993106
Mycobacterium tuberculosis IC50 = 31000.0 nM 4.51 Antitubercular activity against isoniazid-resistant Mycobacterium tuberculosis I... 28993106
Mycobacterium tuberculosis IC50 = 32000.0 nM 4.5 Antitubercular activity against isoniazid-resistant Mycobacterium tuberculosis H... 28993106
Vero IC50 = 55000.0 nM 4.26 Cytotoxicity against African green monkey Vero cells after 2 days by CellTiter-G... 28993106
HepG2 IC50 = 78000.0 nM 4.11 Cytotoxicity against human HepG2 cells at 100 uM after 3 days by CellTiter-Glo l... 28993106
L6 IC50 = 88000.0 nM 4.06 Cytotoxicity against rat L6 cells after 2 days by CellTiter-Glo luminescent cell... 28993106
L6 IC50 = 88100.0 nM 4.05 Cytotoxicity against rat L6 cells assessed as growth inhibition after 72 hrs by ... 25580906

Literature References

PubMed DOI Target Context # Activities
28993106 10.1016/j.bmc.2017.09.037 Mycobacterium tuberculosis 23
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 Vero 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