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

CHEMBL3415956

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
CCCCNc1ccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])o2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3415956
Phase Preclinical
Structure Type MOL
InChI Key YUBNWWGURKFADA-WOJGMQOQSA-N
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

330.3
MW (Da)
3.16
ALogP
6
HBA
2
HBD
109.8
PSA (Ų)
0.33
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H18N4O4
MW 330.34
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.96

Activity Summary

IC50 6 meas. best 6.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma cruzi
CHEMBL368
 IC50 6.46 5.616 350.0 5
ADMET
CHEMBL612558
 IC50 4.33 4.33 47000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma cruzi IC50 = 350.0 nM 6.46 Antitrypanosomal activity against Trypanosoma cruzi Y Tc2 amastigotes infected i... 29247858
Trypanosoma cruzi IC50 = 3390.0 nM 5.47 Anti-trypanosomal activity against Trypanosoma cruzi Y epimastigote forms assess... 25899337
Trypanosoma cruzi IC50 = 3940.0 nM 5.41 Antitrypanosomal activity against Trypanosoma cruzi Colombiana Tc1 epimastigotes... 29247858
Trypanosoma cruzi IC50 = 4220.0 nM 5.38 Anti-trypanosomal activity against Trypanosoma cruzi Bug 2149 cl10 epimastigote ... 25899337
Trypanosoma cruzi IC50 = 4340.0 nM 5.36 Anti-trypanosomal activity against Trypanosoma cruzi Silvio X10 cl1 epimastigote... 25899337
ADMET IC50 = 47000.0 nM 4.33 Cytotoxicity against human LL24 cells assessed as inhibition of cell growth afte... 25899337

Literature References

PubMed DOI Target Context # Activities
25899337 10.1016/j.ejmech.2015.03.066 Trypanosoma cruzi 8
29247858 10.1016/j.ejmech.2017.12.011 Trypanosoma cruzi 8
25899337 10.1016/j.ejmech.2015.03.066 Unchecked 3
25899337 10.1016/j.ejmech.2015.03.066 ADMET 1
29247858 10.1016/j.ejmech.2017.12.011 U2OS 1
29247858 10.1016/j.ejmech.2017.12.011 Unchecked 1

Data from ChEMBL 36 via Core Engine