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

CHEMBL4071348

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
CC(C)Cc1ccc(C(C)C(=O)Nc2ncc([N+](=O)[O-])s2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4071348
Phase Preclinical
Structure Type MOL
InChI Key BQVLYKYMRYSWSX-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

333.4
MW (Da)
3.99
ALogP
5
HBA
1
HBD
85.1
PSA (Ų)
0.64
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H19N3O3S
MW 333.41
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.56

Activity Summary

IC50 5 meas. best 7.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trichomonas vaginalis
CHEMBL612884
 IC50 7.35 7.35 45.0 1
Giardia intestinalis
CHEMBL612652
 IC50 6.64 6.64 227.0 1
Leishmania amazonensis
CHEMBL612877
 IC50 5.19 5.19 6420.0 1
Trypanosoma cruzi
CHEMBL368
 IC50 4.83 4.83 14950.0 1
Leishmania mexicana
CHEMBL612880
 IC50 4.77 4.77 17140.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trichomonas vaginalis IC50 = 45.0 nM 7.35 Antiprotozoal activity against Trichomonas vaginalis GT3 trophozoites incubated ... 28645659
Giardia intestinalis IC50 = 227.0 nM 6.64 Antiprotozoal activity against Giardia intestinalis IMSS:0696:1 (genotype A) tro... 28645659
Leishmania amazonensis IC50 = 6420.0 nM 5.19 Antiprotozoal activity against Leishmania amazonensis IFLA/BR/67/PH-8 incubated ... 28645659
Trypanosoma cruzi IC50 = 14950.0 nM 4.83 Antiprotozoal activity against Trypanosoma cruzi MHOM/MX/1994/Ninoa incubated fo... 28645659
Leishmania mexicana IC50 = 17140.0 nM 4.77 Antiprotozoal activity against Leishmania mexicana MHOM/MX/ISETGS incubated for ... 28645659

Literature References

PubMed DOI Target Context # Activities
28645659 10.1016/j.bmcl.2017.05.071 Giardia intestinalis 5
28645659 10.1016/j.bmcl.2017.05.071 Trichomonas vaginalis 3
28645659 10.1016/j.bmcl.2017.05.071 Unchecked 3
28645659 10.1016/j.bmcl.2017.05.071 Trypanosoma cruzi 2
28645659 10.1016/j.bmcl.2017.05.071 Leishmania amazonensis 1
28645659 10.1016/j.bmcl.2017.05.071 Leishmania mexicana 1
28645659 10.1016/j.bmcl.2017.05.071 Vero 1

Data from ChEMBL 36 via Core Engine