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Compound Detail

CHEMBL302791

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Cc1cc(Br)cc(C)c1Oc1nc(N)nc(Nc2ccc(C#N)cc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL302791
Phase Preclinical
Structure Type MOL
InChI Key LQDCOTCWKMZSAX-UHFFFAOYSA-N
8
Targets
18
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

411.3
MW (Da)
4.24
ALogP
7
HBA
2
HBD
109.7
PSA (Ų)
0.66
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 C18H15BrN6O
MW 411.26
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.45

Activity Summary

IC50 17 meas. best 8.82
EC50 1 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 IC50 8.82 7.686 1.5 5
Human immunodeficiency virus 1
CHEMBL378
 EC50 8.7 8.7 2.0 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 6.46 6.46 350.0 2
Trypanosoma brucei brucei
CHEMBL612851
 IC50 6.28 6.28 520.0 2
Trypanosoma cruzi
CHEMBL368
 IC50 5.17 5.17 6800.0 2
Unchecked
CHEMBL612545
 IC50 5.12 5.12 7630.0 1
ADMET
CHEMBL612558
 IC50 5.12 5.12 7630.0 1
Plasmodium falciparum
CHEMBL364
 IC50 4.69 4.69 20540.0 2
Leishmania infantum
CHEMBL612848
 IC50 4.65 4.65 22180.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 IC50 = 1.5 nM 8.82 Inhibitory activity against LAI strain of HIV-I in MT-4 cell was determined 11527704
Human immunodeficiency virus 1 EC50 = 2.0 nM 8.7 Antiviral activity against HIV1 infected in human TZM-bl cells assessed as viral... 25199582
Human immunodeficiency virus 1 IC50 = 8.0 nM 8.1 Inhibitory activity against 103N strain of HIV-I in MT-4 cell was determined 11527704
Human immunodeficiency virus 1 IC50 = 42.0 nM 7.38 Inhibitory activity against 181C strain of HIV-I in MT-4 cell was determined 11527704
Human immunodeficiency virus 1 IC50 = 56.0 nM 7.25 Inhibitory activity against 188L strain of HIV-1 in MT-4 cell was determined 11527704
Human immunodeficiency virus 1 IC50 = 133.0 nM 6.88 Inhibitory activity against 100I strain of HIV-I in MT-4 cell was determined 11527704
Trypanosoma brucei rhodesiense IC50 = 350.0 nM 6.46 Antitrypanocidal activity against suramin-sensitive Trypanosoma brucei rhodesien... 25199582
Trypanosoma brucei rhodesiense IC50 = 350.0 nM 6.46 Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB-900 after ... 29197735
Trypanosoma brucei brucei IC50 = 520.0 nM 6.28 Antitrypanosomal activity against suramin-sensitive Trypanosoma brucei brucei Sq... 29197735
Trypanosoma brucei brucei IC50 = 520.0 nM 6.28 Antitrypanocidal activity against suramin-sensitive Trypanosoma brucei brucei Sq... 25199582
Trypanosoma cruzi IC50 = 6800.0 nM 5.17 Trypanocidal activity against nifurtimox-sensitive Trypanosoma cruzi Tulahuen CL... 25199582
Trypanosoma cruzi IC50 = 6800.0 nM 5.17 Antitrypanosomal activity against beta-galactosidase expressing nifurtimox-sensi... 29197735
ADMET IC50 = 7630.0 nM 5.12 Cytotoxicity against human MRC5 SV2 cells assessed as reduction in cell growth a... 25199582
Unchecked IC50 = 7630.0 nM 5.12 Cytotoxicity against human MRC5 SV2 cells assessed as decrease in cell viability... 29197735
Plasmodium falciparum IC50 = 20540.0 nM 4.69 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum K1 i... 25199582
Plasmodium falciparum IC50 = 20540.0 nM 4.69 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum K1 i... 29197735
Leishmania infantum IC50 = 22180.0 nM 4.65 Antileishmanial activity against Leishmania infantum MHOM/MA (BE)/67 infected in... 25199582
Leishmania infantum IC50 = 22180.0 nM 4.65 Antileishmanial activity against amastigote stage of Leishmania infantum MHOM/MA... 29197735

Literature References

PubMed DOI Target Context # Activities
11527704 10.1016/s0960-894x(01)00411-5 Human immunodeficiency virus 1 5
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