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

CHEMBL4579641

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
Cc1ccc(Cn2c(C)cn3cc([N+](=O)[O-])nc3c2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4579641
Phase Preclinical
Structure Type MOL
InChI Key LWQHHKPHEJOPJS-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

298.3
MW (Da)
2.07
ALogP
6
HBA
0
HBD
82.4
PSA (Ų)
0.55
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H14N4O3
MW 298.30
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.63

Activity Summary

IC50 6 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei brucei
CHEMBL612851
 IC50 6.3 6.275 501.2 2
Giardia intestinalis
CHEMBL612652
 IC50 5.4 5.38 3981.1 2
Entamoeba histolytica
CHEMBL612853
 IC50 5.0 5.0 10000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei brucei IC50 = 501.19 nM 6.3 Antiparasitic activity against bloodstream form of Trypanosoma brucei brucei str... 30468386
Trypanosoma brucei brucei IC50 = 560.0 nM 6.25 Antiparasitic activity against bloodstream form of Trypanosoma brucei brucei str... 30468386
Giardia intestinalis IC50 = 3981.07 nM 5.4 Antiparasitic activity against Giardia lamblia WB trophozoites after 24 to 48 hr... 30468386
Giardia intestinalis IC50 = 4400.0 nM 5.36 Antiparasitic activity against Giardia lamblia WB trophozoites after 24 to 48 hr... 30468386
Entamoeba histolytica IC50 = 10000.0 nM 5.0 Antiparasitic activity against Entamoeba histolytica HM-1:IMSS trophozoites afte... 30468386
Entamoeba histolytica IC50 = 10000.0 nM 5.0 Antiparasitic activity against Entamoeba histolytica HM-1:IMSS trophozoites afte... 30468386

Literature References

PubMed DOI Target Context # Activities
30468386 10.1021/acs.jmedchem.8b01578 Giardia intestinalis 2
30468386 10.1021/acs.jmedchem.8b01578 Entamoeba histolytica 2
30468386 10.1021/acs.jmedchem.8b01578 Mycobacterium tuberculosis 2
30468386 10.1021/acs.jmedchem.8b01578 Trypanosoma brucei brucei 2

Data from ChEMBL 36 via Core Engine