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

CHEMBL5178306

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
O=c1c2nc([N+](=O)[O-])cn2ccn1Cc1cncc(-c2ccc(OC(F)(F)F)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5178306
Phase Preclinical
Structure Type MOL
InChI Key NBNVTMJQBLRACN-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

431.3
MW (Da)
3.41
ALogP
8
HBA
0
HBD
104.6
PSA (Ų)
0.35
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H12F3N5O4
MW 431.33
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.41

Activity Summary

IC50 3 meas. best 7.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei brucei
CHEMBL612851
 IC50 7.55 7.55 28.0 1
Trypanosoma cruzi
CHEMBL368
 IC50 6.37 6.37 430.0 1
Giardia intestinalis
CHEMBL612652
 IC50 5.75 5.75 1800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei brucei IC50 = 28.0 nM 7.55 Antiparasitic activity against Trypanosoma brucei brucei BS427 assessed as paras... 33151678
Trypanosoma cruzi IC50 = 430.0 nM 6.37 Antitrypanosomal activity against Trypanosoma cruzi ATCC CCL92 assessed as reduc... 33151678
Giardia intestinalis IC50 = 1800.0 nM 5.75 Antiparasitic activity against Giardia lamblia P15 WB assessed a inhibition of p... 33151678

Literature References

PubMed DOI Target Context # Activities
33151678 10.1021/acs.jmedchem.0c01372 ADMET 6
33151678 10.1021/acs.jmedchem.0c01372 No relevant target 4
36111399 10.1021/acs.jmedchem.2c00972 Unchecked 3
33151678 10.1021/acs.jmedchem.0c01372 Mycobacterium tuberculosis 2
36111399 10.1021/acs.jmedchem.2c00972 Mycobacterium tuberculosis 2
33151678 10.1021/acs.jmedchem.0c01372 Trypanosoma brucei brucei 1
33151678 10.1021/acs.jmedchem.0c01372 Trypanosoma cruzi 1
33151678 10.1021/acs.jmedchem.0c01372 HEK293 1
33151678 10.1021/acs.jmedchem.0c01372 Giardia intestinalis 1
33151678 10.1021/acs.jmedchem.0c01372 Entamoeba histolytica 1
33151678 10.1021/acs.jmedchem.0c01372 Staphylococcus aureus 1
33151678 10.1021/acs.jmedchem.0c01372 Escherichia coli 1
33151678 10.1021/acs.jmedchem.0c01372 Klebsiella pneumoniae 1
33151678 10.1021/acs.jmedchem.0c01372 Acinetobacter baumannii 1
33151678 10.1021/acs.jmedchem.0c01372 Pseudomonas aeruginosa 1
33151678 10.1021/acs.jmedchem.0c01372 Candida albicans 1
33151678 10.1021/acs.jmedchem.0c01372 Cryptococcus neoformans 1

Data from ChEMBL 36 via Core Engine