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Compound Detail

CHEMBL3338026

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Cc1cc(C)c(N(C)c2nc(N)nc(Nc3ccc(C#N)cc3)n2)c(C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3338026
Phase Preclinical
Structure Type MOL
InChI Key YZFONMVHHPTCCK-UHFFFAOYSA-N
8
Targets
13
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

359.4
MW (Da)
3.76
ALogP
7
HBA
2
HBD
103.8
PSA (Ų)
0.73
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 C20H21N7
MW 359.44
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.49

Activity Summary

IC50 12 meas. best 5.84
EC50 1 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 8.15 8.15 7.0 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 5.84 5.84 1450.0 2
Trypanosoma brucei brucei
CHEMBL612851
 IC50 5.35 5.35 4470.0 2
Trypanosoma cruzi
CHEMBL368
 IC50 5.13 5.13 7450.0 2
Plasmodium falciparum
CHEMBL364
 IC50 5.01 5.01 9790.0 2
Leishmania infantum
CHEMBL612848
 IC50 5.0 5.0 10080.0 2
Unchecked
CHEMBL612545
 IC50 4.63 4.63 23570.0 1
ADMET
CHEMBL612558
 IC50 4.63 4.63 23570.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 7.0 nM 8.15 Antiviral activity against HIV1 infected in human TZM-bl cells assessed as viral... 25199582
Trypanosoma brucei rhodesiense IC50 = 1450.0 nM 5.84 Antitrypanocidal activity against suramin-sensitive Trypanosoma brucei rhodesien... 25199582
Trypanosoma brucei rhodesiense IC50 = 1450.0 nM 5.84 Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB-900 after ... 29197735
Trypanosoma brucei brucei IC50 = 4470.0 nM 5.35 Antitrypanocidal activity against suramin-sensitive Trypanosoma brucei brucei Sq... 25199582
Trypanosoma brucei brucei IC50 = 4470.0 nM 5.35 Antitrypanosomal activity against suramin-sensitive Trypanosoma brucei brucei Sq... 29197735
Trypanosoma cruzi IC50 = 7450.0 nM 5.13 Trypanocidal activity against nifurtimox-sensitive Trypanosoma cruzi Tulahuen CL... 25199582
Trypanosoma cruzi IC50 = 7450.0 nM 5.13 Antitrypanosomal activity against beta-galactosidase expressing nifurtimox-sensi... 29197735
Plasmodium falciparum IC50 = 9790.0 nM 5.01 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum K1 i... 25199582
Plasmodium falciparum IC50 = 9790.0 nM 5.01 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum K1 i... 29197735
Leishmania infantum IC50 = 10080.0 nM 5.0 Antileishmanial activity against Leishmania infantum MHOM/MA (BE)/67 infected in... 25199582
Leishmania infantum IC50 = 10080.0 nM 5.0 Antileishmanial activity against amastigote stage of Leishmania infantum MHOM/MA... 29197735
ADMET IC50 = 23570.0 nM 4.63 Cytotoxicity against human MRC5 SV2 cells assessed as reduction in cell growth a... 25199582
Unchecked IC50 = 23570.0 nM 4.63 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