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Compound Detail

CHEMBL3338022

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Cc1cccc(C)c1Nc1nc(N)nc(Nc2ccc(C#N)cc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3338022
Phase Preclinical
Structure Type MOL
InChI Key GUVPBHDDZCZTQO-UHFFFAOYSA-N
6
Targets
11
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

331.4
MW (Da)
3.43
ALogP
7
HBA
3
HBD
112.5
PSA (Ų)
0.67
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 C18H17N7
MW 331.38
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.49

Activity Summary

IC50 10 meas. best 5.18
EC50 1 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 8.05 8.05 9.0 1
Plasmodium falciparum
CHEMBL364
 IC50 5.18 5.18 6620.0 2
Trypanosoma cruzi
CHEMBL368
 IC50 5.06 5.06 8660.0 2
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 5.06 5.06 8680.0 2
Trypanosoma brucei brucei
CHEMBL612851
 IC50 4.79 4.79 16280.0 2
Leishmania infantum
CHEMBL612848
 IC50 4.39 4.39 41000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 9.0 nM 8.05 Antiviral activity against HIV1 infected in human TZM-bl cells assessed as viral... 25199582
Plasmodium falciparum IC50 = 6620.0 nM 5.18 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum K1 i... 25199582
Plasmodium falciparum IC50 = 6620.0 nM 5.18 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum K1 i... 29197735
Trypanosoma brucei rhodesiense IC50 = 8680.0 nM 5.06 Antitrypanocidal activity against suramin-sensitive Trypanosoma brucei rhodesien... 25199582
Trypanosoma cruzi IC50 = 8660.0 nM 5.06 Trypanocidal activity against nifurtimox-sensitive Trypanosoma cruzi Tulahuen CL... 25199582
Trypanosoma brucei rhodesiense IC50 = 8680.0 nM 5.06 Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB-900 after ... 29197735
Trypanosoma cruzi IC50 = 8660.0 nM 5.06 Antitrypanosomal activity against beta-galactosidase expressing nifurtimox-sensi... 29197735
Trypanosoma brucei brucei IC50 = 16280.0 nM 4.79 Antitrypanocidal activity against suramin-sensitive Trypanosoma brucei brucei Sq... 25199582
Trypanosoma brucei brucei IC50 = 16280.0 nM 4.79 Antitrypanosomal activity against suramin-sensitive Trypanosoma brucei brucei Sq... 29197735
Leishmania infantum IC50 = 41000.0 nM 4.39 Antileishmanial activity against Leishmania infantum MHOM/MA (BE)/67 infected in... 25199582
Leishmania infantum IC50 = 41000.0 nM 4.39 Antileishmanial activity against amastigote stage of Leishmania infantum MHOM/MA... 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