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Compound Detail

CHEMBL4435234

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Cc1ccc(Cn2c(C)c(C)n3cc([N+](=O)[O-])nc3c2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4435234
Phase Preclinical
Structure Type MOL
InChI Key UNIOSRKXYXAKPC-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

312.3
MW (Da)
2.38
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 C16H16N4O3
MW 312.33
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.40

Activity Summary

IC50 6 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei brucei
CHEMBL612851
 IC50 6.6 6.6 250.0 2
Giardia intestinalis
CHEMBL612652
 IC50 5.3 5.29 5011.9 2
Entamoeba histolytica
CHEMBL612853
 IC50 4.5 4.49 31622.8 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei brucei IC50 = 251.19 nM 6.6 Antiparasitic activity against bloodstream form of Trypanosoma brucei brucei str... 30468386
Trypanosoma brucei brucei IC50 = 250.0 nM 6.6 Antiparasitic activity against bloodstream form of Trypanosoma brucei brucei str... 30468386
Giardia intestinalis IC50 = 5011.87 nM 5.3 Antiparasitic activity against Giardia lamblia WB trophozoites after 24 to 48 hr... 30468386
Giardia intestinalis IC50 = 5200.0 nM 5.28 Antiparasitic activity against Giardia lamblia WB trophozoites after 24 to 48 hr... 30468386
Entamoeba histolytica IC50 = 31622.78 nM 4.5 Antiparasitic activity against Entamoeba histolytica HM-1:IMSS trophozoites afte... 30468386
Entamoeba histolytica IC50 = 33000.0 nM 4.48 Antiparasitic activity against Entamoeba histolytica HM-1:IMSS trophozoites afte... 30468386

Literature References

PubMed DOI Target Context # Activities
30468386 10.1021/acs.jmedchem.8b01578 No relevant target 3
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