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Compound Detail

CHEMBL4580469

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Cc1c(C)n2cc([N+](=O)[O-])nc2c(=O)n1Cc1ccc(OC(F)(F)F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4580469
Phase Preclinical
Structure Type MOL
InChI Key RNWJFYKENHDVOH-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

382.3
MW (Da)
2.97
ALogP
7
HBA
0
HBD
91.7
PSA (Ų)
0.51
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 C16H13F3N4O4
MW 382.30
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.41

Activity Summary

IC50 6 meas. best 6.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei brucei
CHEMBL612851
 IC50 6.62 6.16 240.0 2
Giardia intestinalis
CHEMBL612652
 IC50 5.4 5.39 3981.1 2
Entamoeba histolytica
CHEMBL612853
 IC50 5.0 5.0 10000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei brucei IC50 = 240.0 nM 6.62 Antiparasitic activity against bloodstream form of Trypanosoma brucei brucei str... 30468386
Trypanosoma brucei brucei IC50 = 1995.26 nM 5.7 Antiparasitic activity against bloodstream form of Trypanosoma brucei brucei str... 30468386
Giardia intestinalis IC50 = 3981.07 nM 5.4 Antiparasitic activity against Giardia lamblia WB trophozoites after 24 to 48 hr... 30468386
Giardia intestinalis IC50 = 4200.0 nM 5.38 Antiparasitic activity against Giardia lamblia WB trophozoites after 24 to 48 hr... 30468386
Entamoeba histolytica IC50 = 10000.0 nM 5.0 Antiparasitic activity against Entamoeba histolytica HM-1:IMSS trophozoites afte... 30468386
Entamoeba histolytica IC50 = 10000.0 nM 5.0 Antiparasitic activity against Entamoeba histolytica HM-1:IMSS trophozoites afte... 30468386

Literature References

PubMed DOI Target Context # Activities
30468386 10.1021/acs.jmedchem.8b01578 ADMET 10
30468386 10.1021/acs.jmedchem.8b01578 No relevant target 4
36111399 10.1021/acs.jmedchem.2c00972 Mycobacterium tuberculosis 3
36111399 10.1021/acs.jmedchem.2c00972 Unchecked 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
- 10.6019/CHEMBL4513134 HEK293 1
36111399 10.1021/acs.jmedchem.2c00972 Mycobacterium avium 1
36111399 10.1021/acs.jmedchem.2c00972 Mycolicibacterium smegmatis 1

Data from ChEMBL 36 via Core Engine