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Compound Detail

CHEMBL4457433

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Cc1ccc(Cn2ccn3cc([N+](=O)[O-])nc3c2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4457433
Phase Preclinical
Structure Type MOL
InChI Key FKTYMNWNBMHQSR-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

284.3
MW (Da)
1.76
ALogP
6
HBA
0
HBD
82.4
PSA (Ų)
0.54
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 C14H12N4O3
MW 284.28
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -1.56

Activity Summary

IC50 2 meas. best 5.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Giardia intestinalis
CHEMBL612652
 IC50 5.5 5.485 3162.3 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Giardia intestinalis IC50 = 3162.28 nM 5.5 Antiparasitic activity against Giardia lamblia WB trophozoites after 24 to 48 hr... 30468386
Giardia intestinalis IC50 = 3400.0 nM 5.47 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 ADMET 5
36111399 10.1021/acs.jmedchem.2c00972 Unchecked 3
30468386 10.1021/acs.jmedchem.8b01578 Giardia intestinalis 2
30468386 10.1021/acs.jmedchem.8b01578 Trypanosoma brucei brucei 2
30468386 10.1021/acs.jmedchem.8b01578 Mycobacterium tuberculosis 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
30468386 10.1021/acs.jmedchem.8b01578 Clostridioides difficile 1

Data from ChEMBL 36 via Core Engine