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

CHEMBL4777742

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
CC1(COc2ccc(F)cc2)CCn2cc([N+](=O)[O-])nc2O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4777742
Phase Preclinical
Structure Type MOL
InChI Key XDCQWLZMQPGBGS-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

307.3
MW (Da)
2.55
ALogP
6
HBA
0
HBD
79.4
PSA (Ų)
0.64
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 C14H14FN3O4
MW 307.28
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.42

Activity Summary

IC50 4 meas. best 6.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leishmania donovani
CHEMBL367
 IC50 6.54 6.54 290.0 1
Trypanosoma cruzi
CHEMBL368
 IC50 6.35 6.35 450.0 1
Leishmania infantum
CHEMBL612848
 IC50 6.35 6.35 450.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leishmania donovani IC50 = 290.0 nM 6.54 Antileishmanial activity against Leishmania donovani amastigotes infected in mou... 33268145
Leishmania infantum IC50 = 450.0 nM 6.35 Antileishmanial activity against Leishmania infantum MHOM/MA(BE)/67 amastigotes ... 33603975
Leishmania infantum IC50 = 450.0 nM 6.35 Antileishmanial activity against Leishmania infantum MHOM/MA(BE)/67 amastigotes ... 33268145
Trypanosoma cruzi IC50 = 450.0 nM 6.35 Antitrypanosomal activity against Trypanosoma cruzi Tulahuen CL2 infected in hum... 33268145

Literature References

PubMed DOI Target Context # Activities
33268145 10.1016/j.ejmech.2020.112914 Mycobacterium tuberculosis 2
33603975 10.1021/acsmedchemlett.0c00649 MRC5 1
33603975 10.1021/acsmedchemlett.0c00649 Leishmania infantum 1
33268145 10.1016/j.ejmech.2020.112914 Leishmania donovani 1
33268145 10.1016/j.ejmech.2020.112914 Leishmania infantum 1
33268145 10.1016/j.ejmech.2020.112914 Trypanosoma cruzi 1
33268145 10.1016/j.ejmech.2020.112914 MRC5 1
33268145 10.1016/j.ejmech.2020.112914 ADMET 1

Data from ChEMBL 36 via Core Engine