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

CHEMBL4092145

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
COc1ccc2cc([C@H](C)C(=O)Nc3ncc([N+](=O)[O-])s3)ccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4092145
Phase Preclinical
Structure Type MOL
InChI Key OIIIPLMNATZVBP-JTQLQIEISA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

357.4
MW (Da)
3.96
ALogP
6
HBA
1
HBD
94.4
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 C17H15N3O4S
MW 357.39
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.49

Activity Summary

IC50 5 meas. best 6.79

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trichomonas vaginalis
CHEMBL612884
 IC50 6.79 6.79 162.0 1
Giardia intestinalis
CHEMBL612652
 IC50 6.66 6.66 221.0 1
Leishmania amazonensis
CHEMBL612877
 IC50 5.44 5.44 3640.0 1
Trypanosoma cruzi
CHEMBL368
 IC50 4.89 4.89 12940.0 1
Leishmania mexicana
CHEMBL612880
 IC50 4.59 4.59 25540.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trichomonas vaginalis IC50 = 162.0 nM 6.79 Antiprotozoal activity against Trichomonas vaginalis GT3 trophozoites incubated ... 28645659
Giardia intestinalis IC50 = 221.0 nM 6.66 Antiprotozoal activity against Giardia intestinalis IMSS:0696:1 (genotype A) tro... 28645659
Leishmania amazonensis IC50 = 3640.0 nM 5.44 Antiprotozoal activity against Leishmania amazonensis IFLA/BR/67/PH-8 incubated ... 28645659
Trypanosoma cruzi IC50 = 12940.0 nM 4.89 Antiprotozoal activity against Trypanosoma cruzi MHOM/MX/1994/Ninoa incubated fo... 28645659
Leishmania mexicana IC50 = 25540.0 nM 4.59 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 Unchecked 3
28645659 10.1016/j.bmcl.2017.05.071 Trypanosoma cruzi 2
28645659 10.1016/j.bmcl.2017.05.071 Trichomonas vaginalis 1
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