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Compound Detail

CHEMBL3338054

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Cc1cc(C)c(Oc2nc(N)nc(Nc3cccc(C#N)c3)n2)c(C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3338054
Phase Preclinical
Structure Type MOL
InChI Key RTHCVZDAWAMQOF-UHFFFAOYSA-N
8
Targets
13
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

346.4
MW (Da)
3.79
ALogP
7
HBA
2
HBD
109.7
PSA (Ų)
0.74
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 C19H18N6O
MW 346.39
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.55

Activity Summary

IC50 12 meas. best 6.68
EC50 1 meas. best 7.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 7.01 7.01 98.0 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 6.68 6.68 210.0 2
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 6.08 6.08 840.0 2
Trypanosoma cruzi
CHEMBL368
 IC50 5.35 5.35 4510.0 2
Plasmodium falciparum
CHEMBL364
 IC50 5.2 5.2 6270.0 2
Leishmania infantum
CHEMBL612848
 IC50 4.74 4.74 18160.0 2
Unchecked
CHEMBL612545
 IC50 4.59 4.59 25920.0 1
ADMET
CHEMBL612558
 IC50 4.59 4.59 25920.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 98.0 nM 7.01 Antiviral activity against HIV1 infected in human TZM-bl cells assessed as viral... 25199582
Trypanosoma brucei brucei IC50 = 210.0 nM 6.68 Antitrypanocidal activity against suramin-sensitive Trypanosoma brucei brucei Sq... 25199582
Trypanosoma brucei brucei IC50 = 210.0 nM 6.68 Antitrypanosomal activity against suramin-sensitive Trypanosoma brucei brucei Sq... 29197735
Trypanosoma brucei rhodesiense IC50 = 840.0 nM 6.08 Antitrypanocidal activity against suramin-sensitive Trypanosoma brucei rhodesien... 25199582
Trypanosoma brucei rhodesiense IC50 = 840.0 nM 6.08 Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB-900 after ... 29197735
Trypanosoma cruzi IC50 = 4510.0 nM 5.35 Trypanocidal activity against nifurtimox-sensitive Trypanosoma cruzi Tulahuen CL... 25199582
Trypanosoma cruzi IC50 = 4510.0 nM 5.35 Antitrypanosomal activity against beta-galactosidase expressing nifurtimox-sensi... 29197735
Plasmodium falciparum IC50 = 6270.0 nM 5.2 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum K1 i... 25199582
Plasmodium falciparum IC50 = 6270.0 nM 5.2 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum K1 i... 29197735
Leishmania infantum IC50 = 18160.0 nM 4.74 Antileishmanial activity against Leishmania infantum MHOM/MA (BE)/67 infected in... 25199582
Leishmania infantum IC50 = 18160.0 nM 4.74 Antileishmanial activity against amastigote stage of Leishmania infantum MHOM/MA... 29197735
ADMET IC50 = 25920.0 nM 4.59 Cytotoxicity against human MRC5 SV2 cells assessed as reduction in cell growth a... 25199582
Unchecked IC50 = 25920.0 nM 4.59 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