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Compound Detail

CHEMBL4434831

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CC(=O)OCCn1c(C)cn2cc([N+](=O)[O-])nc2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4434831
Phase Preclinical
Structure Type MOL
InChI Key QRWIRJZCRIDYJD-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

280.2
MW (Da)
0.28
ALogP
8
HBA
0
HBD
108.7
PSA (Ų)
0.45
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H12N4O5
MW 280.24
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -1.35

Activity Summary

IC50 4 meas. best 6.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei brucei
CHEMBL612851
 IC50 6.2 6.195 631.0 2
Giardia intestinalis
CHEMBL612652
 IC50 4.3 4.3 50000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei brucei IC50 = 630.96 nM 6.2 Antiparasitic activity against bloodstream form of Trypanosoma brucei brucei str... 30468386
Trypanosoma brucei brucei IC50 = 650.0 nM 6.19 Antiparasitic activity against bloodstream form of Trypanosoma brucei brucei str... 30468386
Giardia intestinalis IC50 = 50118.72 nM 4.3 Antiparasitic activity against Giardia lamblia WB trophozoites after 24 to 48 hr... 30468386
Giardia intestinalis IC50 = 50000.0 nM 4.3 Antiparasitic activity against Giardia lamblia WB trophozoites after 24 to 48 hr... 30468386

Literature References

PubMed DOI Target Context # Activities
30468386 10.1021/acs.jmedchem.8b01578 No relevant target 4
30468386 10.1021/acs.jmedchem.8b01578 Giardia intestinalis 2
30468386 10.1021/acs.jmedchem.8b01578 Mycobacterium tuberculosis 2
30468386 10.1021/acs.jmedchem.8b01578 Trypanosoma brucei brucei 2
30468386 10.1021/acs.jmedchem.8b01578 Entamoeba histolytica 1
- 10.6019/CHEMBL4513134 HEK293 1

Data from ChEMBL 36 via Core Engine