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Compound Detail

CHEMBL470025

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Cc1cc(Br)c(Nc2nc(N)nc(Nc3ccc(C#N)cc3)n2)c(Br)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL470025
Phase Preclinical
Structure Type MOL
InChI Key NIUSPLDPGYTQOP-UHFFFAOYSA-N
7
Targets
12
Activities
2
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

475.1
MW (Da)
4.65
ALogP
7
HBA
3
HBD
112.5
PSA (Ų)
0.50
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 C17H13Br2N7
MW 475.15
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.42

Activity Summary

IC50 11 meas. best 9.2
EC50 1 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 IC50 9.2 9.2 0.6 1
Human immunodeficiency virus 1
CHEMBL378
 EC50 8.7 8.7 2.0 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 7.1 7.1 80.0 2
Trypanosoma brucei brucei
CHEMBL612851
 IC50 6.92 6.92 120.0 2
Trypanosoma cruzi
CHEMBL368
 IC50 5.18 5.18 6650.0 2
Unchecked
CHEMBL612545
 IC50 4.78 4.78 16610.0 1
ADMET
CHEMBL612558
 IC50 4.78 4.78 16610.0 1
Plasmodium falciparum
CHEMBL364
 IC50 4.75 4.75 17690.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 IC50 = 0.63 nM 9.2 Antiviral activity against HIV1 19112024
Human immunodeficiency virus 1 EC50 = 2.0 nM 8.7 Antiviral activity against HIV1 infected in human TZM-bl cells assessed as viral... 25199582
Trypanosoma brucei rhodesiense IC50 = 80.0 nM 7.1 Antitrypanocidal activity against suramin-sensitive Trypanosoma brucei rhodesien... 25199582
Trypanosoma brucei rhodesiense IC50 = 80.0 nM 7.1 Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB-900 after ... 29197735
Trypanosoma brucei brucei IC50 = 120.0 nM 6.92 Antitrypanocidal activity against suramin-sensitive Trypanosoma brucei brucei Sq... 25199582
Trypanosoma brucei brucei IC50 = 120.0 nM 6.92 Antitrypanosomal activity against suramin-sensitive Trypanosoma brucei brucei Sq... 29197735
Trypanosoma cruzi IC50 = 6650.0 nM 5.18 Trypanocidal activity against nifurtimox-sensitive Trypanosoma cruzi Tulahuen CL... 25199582
Trypanosoma cruzi IC50 = 6650.0 nM 5.18 Antitrypanosomal activity against beta-galactosidase expressing nifurtimox-sensi... 29197735
ADMET IC50 = 16610.0 nM 4.78 Cytotoxicity against human MRC5 SV2 cells assessed as reduction in cell growth a... 25199582
Unchecked IC50 = 16610.0 nM 4.78 Cytotoxicity against human MRC5 SV2 cells assessed as decrease in cell viability... 29197735
Plasmodium falciparum IC50 = 17690.0 nM 4.75 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum K1 i... 25199582
Plasmodium falciparum IC50 = 17690.0 nM 4.75 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 Trypanosoma brucei brucei 8
25199582 10.1016/j.bmc.2014.08.005 No relevant target 3
25199582 10.1016/j.bmc.2014.08.005 ADMET 2
25199582 10.1016/j.bmc.2014.08.005 Plasma 2
29197735 10.1016/j.ejmech.2017.11.075 Unchecked 1
19112024 10.1016/j.bmc.2008.11.075 Human immunodeficiency virus 1 1
29197735 10.1016/j.ejmech.2017.11.075 Plasmodium falciparum 1
29197735 10.1016/j.ejmech.2017.11.075 Leishmania infantum 1
29197735 10.1016/j.ejmech.2017.11.075 Trypanosoma cruzi 1
29197735 10.1016/j.ejmech.2017.11.075 Trypanosoma brucei rhodesiense 1
29197735 10.1016/j.ejmech.2017.11.075 Trypanosoma brucei brucei 1
25199582 10.1016/j.bmc.2014.08.005 Plasmodium falciparum 1
25199582 10.1016/j.bmc.2014.08.005 Leishmania infantum 1
25199582 10.1016/j.bmc.2014.08.005 Trypanosoma cruzi 1
25199582 10.1016/j.bmc.2014.08.005 Liver 1
25199582 10.1016/j.bmc.2014.08.005 Liver microsome 1
25199582 10.1016/j.bmc.2014.08.005 Human immunodeficiency virus 1 1
25199582 10.1016/j.bmc.2014.08.005 Trypanosoma brucei rhodesiense 1

Data from ChEMBL 36 via Core Engine