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

CHEMBL3338043

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
Cc1cc(Br)cc(C)c1Oc1nc(Cl)nc(Nc2ccc(C#N)cc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3338043
Phase Preclinical
Structure Type MOL
InChI Key GPABMSHQIJDJMS-UHFFFAOYSA-N
7
Targets
7
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

430.7
MW (Da)
5.31
ALogP
6
HBA
1
HBD
83.7
PSA (Ų)
0.60
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H13BrClN5O
MW 430.69
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.44

Activity Summary

IC50 6 meas. best 5.68
EC50 1 meas. best 5.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 5.68 5.68 2110.0 1
Human immunodeficiency virus 1
CHEMBL378
 EC50 5.59 5.59 2570.0 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 5.27 5.27 5320.0 1
ADMET
CHEMBL612558
 IC50 5.2 5.2 6360.0 1
Leishmania infantum
CHEMBL612848
 IC50 5.04 5.04 9040.0 1
Plasmodium falciparum
CHEMBL364
 IC50 4.66 4.66 21770.0 1
Trypanosoma cruzi
CHEMBL368
 IC50 4.65 4.65 22600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei rhodesiense IC50 = 2110.0 nM 5.68 Antitrypanocidal activity against suramin-sensitive Trypanosoma brucei rhodesien... 25199582
Human immunodeficiency virus 1 EC50 = 2570.0 nM 5.59 Antiviral activity against HIV1 infected in human TZM-bl cells assessed as viral... 25199582
Trypanosoma brucei brucei IC50 = 5320.0 nM 5.27 Antitrypanocidal activity against suramin-sensitive Trypanosoma brucei brucei Sq... 25199582
ADMET IC50 = 6360.0 nM 5.2 Cytotoxicity against human MRC5 SV2 cells assessed as reduction in cell growth a... 25199582
Leishmania infantum IC50 = 9040.0 nM 5.04 Antileishmanial activity against Leishmania infantum MHOM/MA (BE)/67 infected in... 25199582
Plasmodium falciparum IC50 = 21770.0 nM 4.66 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum K1 i... 25199582
Trypanosoma cruzi IC50 = 22600.0 nM 4.65 Trypanocidal activity against nifurtimox-sensitive Trypanosoma cruzi Tulahuen CL... 25199582

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

Data from ChEMBL 36 via Core Engine