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

CHEMBL4160939

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
c1cc(Nc2ncnc3ccc(-c4ccnc(N5CCOCC5)n4)cc23)ccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4160939
Phase Preclinical
Structure Type MOL
InChI Key WSCKFFRALALTNE-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
1
PK Parameters
9
Publications
0
Known Names

Molecular Properties

385.4
MW (Da)
3.06
ALogP
8
HBA
1
HBD
89.0
PSA (Ų)
0.57
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H19N7O
MW 385.43
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.69

Activity Summary

EC50 4 meas. best 6.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 6.51 6.3433 310.0 3
Leishmania major
CHEMBL612879
 EC50 4.59 4.59 25950.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 139.0 mL.min-1.g-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 310.0 nM 6.51 Antiparasitic activity against Plasmodium falciparum D6 assessed as growth inhib... 29049963
Plasmodium falciparum EC50 = 500.0 nM 6.3 Antiparasitic activity against Plasmodium falciparum C235 assessed as growth inh... 29049963
Plasmodium falciparum EC50 = 600.0 nM 6.22 Antiparasitic activity against Plasmodium falciparum W2 assessed as growth inhib... 29049963
Leishmania major EC50 = 25950.0 nM 4.59 Antiparasitic activity against Leishmania major amastigotes infected in mouse RA... 29049963

Literature References

PubMed DOI Target Context # Activities
29049963 10.1016/j.ejmech.2017.10.007 No relevant target 3
29049963 10.1016/j.ejmech.2017.10.007 Plasmodium falciparum 3
29049963 10.1016/j.ejmech.2017.10.007 Trypanosoma brucei brucei 2
29049963 10.1016/j.ejmech.2017.10.007 ADMET 2
29049963 10.1016/j.ejmech.2017.10.007 Trypanosoma cruzi 2
29049963 10.1016/j.ejmech.2017.10.007 Leishmania major 2
29049963 10.1016/j.ejmech.2017.10.007 Hepatocyte 1
29049963 10.1016/j.ejmech.2017.10.007 HepG2 1
29049963 10.1016/j.ejmech.2017.10.007 NIH3T3 1

Data from ChEMBL 36 via Core Engine