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Compound Detail

CHEMBL3338023

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Cc1cc(Br)cc(C)c1Nc1nc(N)nc(Nc2ccc(C#N)cc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3338023
Phase Preclinical
Structure Type MOL
InChI Key PJYLYRQZWJVHDX-UHFFFAOYSA-N
8
Targets
13
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

410.3
MW (Da)
4.19
ALogP
7
HBA
3
HBD
112.5
PSA (Ų)
0.59
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 C18H16BrN7
MW 410.28
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.51

Activity Summary

IC50 12 meas. best 5.31
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 cruzi
CHEMBL368
 IC50 5.31 5.31 4870.0 2
Trypanosoma brucei brucei
CHEMBL612851
 IC50 5.15 5.15 7010.0 2
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 5.12 5.12 7500.0 2
Unchecked
CHEMBL612545
 IC50 5.12 5.12 7510.0 1
ADMET
CHEMBL612558
 IC50 5.12 5.12 7510.0 1
Leishmania infantum
CHEMBL612848
 IC50 5.01 5.01 9830.0 2
Plasmodium falciparum
CHEMBL364
 IC50 4.59 4.59 25800.0 2

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 cruzi IC50 = 4870.0 nM 5.31 Trypanocidal activity against nifurtimox-sensitive Trypanosoma cruzi Tulahuen CL... 25199582
Trypanosoma cruzi IC50 = 4870.0 nM 5.31 Antitrypanosomal activity against beta-galactosidase expressing nifurtimox-sensi... 29197735
Trypanosoma brucei brucei IC50 = 7010.0 nM 5.15 Antitrypanocidal activity against suramin-sensitive Trypanosoma brucei brucei Sq... 25199582
Trypanosoma brucei brucei IC50 = 7010.0 nM 5.15 Antitrypanosomal activity against suramin-sensitive Trypanosoma brucei brucei Sq... 29197735
Trypanosoma brucei rhodesiense IC50 = 7500.0 nM 5.12 Antitrypanocidal activity against suramin-sensitive Trypanosoma brucei rhodesien... 25199582
ADMET IC50 = 7510.0 nM 5.12 Cytotoxicity against human MRC5 SV2 cells assessed as reduction in cell growth a... 25199582
Trypanosoma brucei rhodesiense IC50 = 7500.0 nM 5.12 Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB-900 after ... 29197735
Unchecked IC50 = 7510.0 nM 5.12 Cytotoxicity against human MRC5 SV2 cells assessed as decrease in cell viability... 29197735
Leishmania infantum IC50 = 9830.0 nM 5.01 Antileishmanial activity against Leishmania infantum MHOM/MA (BE)/67 infected in... 25199582
Leishmania infantum IC50 = 9830.0 nM 5.01 Antileishmanial activity against amastigote stage of Leishmania infantum MHOM/MA... 29197735
Plasmodium falciparum IC50 = 25800.0 nM 4.59 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum K1 i... 25199582
Plasmodium falciparum IC50 = 25800.0 nM 4.59 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum K1 i... 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