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

CHEMBL3338052

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
COc1cc(C)cc(OC)c1Oc1nc(N)nc(Nc2ccc(C#N)cc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3338052
Phase Preclinical
Structure Type MOL
InChI Key NEJLNMVCACTDEX-UHFFFAOYSA-N
8
Targets
13
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

378.4
MW (Da)
3.19
ALogP
9
HBA
2
HBD
128.2
PSA (Ų)
0.66
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H18N6O3
MW 378.39
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.14

Activity Summary

IC50 12 meas. best 6.55
EC50 1 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 8.52 8.52 3.0 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 6.55 6.35 280.0 2
Trypanosoma brucei brucei
CHEMBL612851
 IC50 6.1 6.1 790.0 2
Trypanosoma cruzi
CHEMBL368
 IC50 4.82 4.82 14980.0 2
Plasmodium falciparum
CHEMBL364
 IC50 4.78 4.78 16610.0 2
Leishmania infantum
CHEMBL612848
 IC50 4.64 4.64 23100.0 2
Unchecked
CHEMBL612545
 IC50 4.47 4.47 34050.0 1
ADMET
CHEMBL612558
 IC50 4.47 4.47 34050.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 3.0 nM 8.52 Antiviral activity against HIV1 infected in human TZM-bl cells assessed as viral... 25199582
Trypanosoma brucei rhodesiense IC50 = 280.0 nM 6.55 Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB-900 after ... 29197735
Trypanosoma brucei rhodesiense IC50 = 710.0 nM 6.15 Antitrypanocidal activity against suramin-sensitive Trypanosoma brucei rhodesien... 25199582
Trypanosoma brucei brucei IC50 = 790.0 nM 6.1 Antitrypanocidal activity against suramin-sensitive Trypanosoma brucei brucei Sq... 25199582
Trypanosoma brucei brucei IC50 = 790.0 nM 6.1 Antitrypanosomal activity against suramin-sensitive Trypanosoma brucei brucei Sq... 29197735
Trypanosoma cruzi IC50 = 14980.0 nM 4.82 Trypanocidal activity against nifurtimox-sensitive Trypanosoma cruzi Tulahuen CL... 25199582
Trypanosoma cruzi IC50 = 14980.0 nM 4.82 Antitrypanosomal activity against beta-galactosidase expressing nifurtimox-sensi... 29197735
Plasmodium falciparum IC50 = 16610.0 nM 4.78 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum K1 i... 25199582
Plasmodium falciparum IC50 = 16610.0 nM 4.78 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum K1 i... 29197735
Leishmania infantum IC50 = 23100.0 nM 4.64 Antileishmanial activity against Leishmania infantum MHOM/MA (BE)/67 infected in... 25199582
Leishmania infantum IC50 = 23100.0 nM 4.64 Antileishmanial activity against amastigote stage of Leishmania infantum MHOM/MA... 29197735
ADMET IC50 = 34050.0 nM 4.47 Cytotoxicity against human MRC5 SV2 cells assessed as reduction in cell growth a... 25199582
Unchecked IC50 = 34050.0 nM 4.47 Cytotoxicity against human MRC5 SV2 cells assessed as decrease in cell viability... 29197735

Literature References

PubMed DOI Target Context # Activities
25199582 10.1016/j.bmc.2014.08.005 ADMET 2
25199582 10.1016/j.bmc.2014.08.005 Trypanosoma brucei brucei 1
25199582 10.1016/j.bmc.2014.08.005 Trypanosoma brucei rhodesiense 1
25199582 10.1016/j.bmc.2014.08.005 Human immunodeficiency virus 1 1
25199582 10.1016/j.bmc.2014.08.005 Trypanosoma cruzi 1
25199582 10.1016/j.bmc.2014.08.005 Leishmania infantum 1
25199582 10.1016/j.bmc.2014.08.005 Plasmodium falciparum 1
29197735 10.1016/j.ejmech.2017.11.075 Trypanosoma brucei brucei 1
29197735 10.1016/j.ejmech.2017.11.075 Trypanosoma brucei rhodesiense 1
29197735 10.1016/j.ejmech.2017.11.075 Trypanosoma cruzi 1
29197735 10.1016/j.ejmech.2017.11.075 Leishmania infantum 1
29197735 10.1016/j.ejmech.2017.11.075 Plasmodium falciparum 1
29197735 10.1016/j.ejmech.2017.11.075 Unchecked 1

Data from ChEMBL 36 via Core Engine