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Compound Detail

CHEMBL4476005

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CC(=O)OCCn1ccn2cc([N+](=O)[O-])nc2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4476005
Phase Preclinical
Structure Type MOL
InChI Key ZKDZYOYVHLSREM-UHFFFAOYSA-N
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

266.2
MW (Da)
-0.03
ALogP
8
HBA
0
HBD
108.7
PSA (Ų)
0.44
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 C10H10N4O5
MW 266.21
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -1.21

Activity Summary

IC50 5 meas. best 5.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei brucei
CHEMBL612851
 IC50 5.2 5.1933 6309.6 3
Giardia intestinalis
CHEMBL612652
 IC50 4.2 4.195 63095.7 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei brucei IC50 = 6309.57 nM 5.2 Antiparasitic activity against bloodstream form of Trypanosoma brucei brucei str... 30468386
Trypanosoma brucei brucei IC50 = 6500.0 nM 5.19 Antiparasitic activity against bloodstream form of Trypanosoma brucei brucei str... 30468386
Trypanosoma brucei brucei IC50 = 6500.0 nM 5.19 Antiparasitic activity against Trypanosoma brucei brucei BS427 assessed as paras... 33151678
Giardia intestinalis IC50 = 63095.73 nM 4.2 Antiparasitic activity against Giardia lamblia WB trophozoites after 24 to 48 hr... 30468386
Giardia intestinalis IC50 = 65000.0 nM 4.19 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 Giardia intestinalis 2
30468386 10.1021/acs.jmedchem.8b01578 Mycobacterium tuberculosis 2
30468386 10.1021/acs.jmedchem.8b01578 Trypanosoma brucei brucei 2
33151678 10.1021/acs.jmedchem.0c01372 Mycobacterium tuberculosis 2
33151678 10.1021/acs.jmedchem.0c01372 No relevant target 2
33151678 10.1021/acs.jmedchem.0c01372 HEK293 1
33151678 10.1021/acs.jmedchem.0c01372 Trypanosoma cruzi 1
33151678 10.1021/acs.jmedchem.0c01372 Trypanosoma brucei brucei 1
30468386 10.1021/acs.jmedchem.8b01578 HepG2 1
30468386 10.1021/acs.jmedchem.8b01578 HEK293 1
30468386 10.1021/acs.jmedchem.8b01578 Cryptococcus neoformans 1
30468386 10.1021/acs.jmedchem.8b01578 Candida albicans 1
30468386 10.1021/acs.jmedchem.8b01578 Pseudomonas aeruginosa 1
30468386 10.1021/acs.jmedchem.8b01578 Acinetobacter baumannii 1
30468386 10.1021/acs.jmedchem.8b01578 Klebsiella pneumoniae 1
30468386 10.1021/acs.jmedchem.8b01578 Escherichia coli 1
30468386 10.1021/acs.jmedchem.8b01578 Staphylococcus aureus 1

Data from ChEMBL 36 via Core Engine