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Compound Detail

CHEMBL71659

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

Basic Information

ChEMBL ID CHEMBL71659
Phase Preclinical
Structure Type MOL
InChI Key NQELXTUHYQTODI-UHFFFAOYSA-N
8
Targets
18
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

366.8
MW (Da)
4.13
ALogP
7
HBA
2
HBD
109.7
PSA (Ų)
0.71
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 C18H15ClN6O
MW 366.81
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.58

Activity Summary

IC50 17 meas. best 8.46
EC50 1 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 8.52 8.52 3.0 1
Human immunodeficiency virus 1
CHEMBL378
 IC50 8.46 7.474 3.5 5
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 6.34 6.34 460.0 2
Trypanosoma brucei brucei
CHEMBL612851
 IC50 6.11 6.11 780.0 2
Unchecked
CHEMBL612545
 IC50 5.28 5.28 5250.0 1
ADMET
CHEMBL612558
 IC50 5.28 5.28 5250.0 1
Trypanosoma cruzi
CHEMBL368
 IC50 5.15 5.15 7150.0 2
Plasmodium falciparum
CHEMBL364
 IC50 4.77 4.77 16960.0 2
Leishmania infantum
CHEMBL612848
 IC50 4.58 4.58 26160.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 3.0 nM 8.52 Antiviral activity against HIV1 infected in human TZM-bl cells assessed as viral... 25199582
Human immunodeficiency virus 1 IC50 = 3.5 nM 8.46 Inhibitory activity against LAI strain of HIV-I in MT-4 cell was determined 11527704
Human immunodeficiency virus 1 IC50 = 11.0 nM 7.96 Inhibitory activity against 103N strain of HIV-I in MT-4 cell was determined 11527704
Human immunodeficiency virus 1 IC50 = 55.0 nM 7.26 Inhibitory activity against 181C strain of HIV-I in MT-4 cell was determined 11527704
Human immunodeficiency virus 1 IC50 = 121.0 nM 6.92 Inhibitory activity against 188L strain of HIV-1 in MT-4 cell was determined 11527704
Human immunodeficiency virus 1 IC50 = 171.0 nM 6.77 Inhibitory activity against 100I strain of HIV-I in MT-4 cell was determined 11527704
Trypanosoma brucei rhodesiense IC50 = 460.0 nM 6.34 Antitrypanocidal activity against suramin-sensitive Trypanosoma brucei rhodesien... 25199582
Trypanosoma brucei rhodesiense IC50 = 460.0 nM 6.34 Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB-900 after ... 29197735
Trypanosoma brucei brucei IC50 = 780.0 nM 6.11 Antitrypanosomal activity against suramin-sensitive Trypanosoma brucei brucei Sq... 29197735
Trypanosoma brucei brucei IC50 = 780.0 nM 6.11 Antitrypanocidal activity against suramin-sensitive Trypanosoma brucei brucei Sq... 25199582
ADMET IC50 = 5250.0 nM 5.28 Cytotoxicity against human MRC5 SV2 cells assessed as reduction in cell growth a... 25199582
Unchecked IC50 = 5250.0 nM 5.28 Cytotoxicity against human MRC5 SV2 cells assessed as decrease in cell viability... 29197735
Trypanosoma cruzi IC50 = 7150.0 nM 5.15 Trypanocidal activity against nifurtimox-sensitive Trypanosoma cruzi Tulahuen CL... 25199582
Trypanosoma cruzi IC50 = 7150.0 nM 5.15 Antitrypanosomal activity against beta-galactosidase expressing nifurtimox-sensi... 29197735
Plasmodium falciparum IC50 = 16960.0 nM 4.77 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum K1 i... 25199582
Plasmodium falciparum IC50 = 16960.0 nM 4.77 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum K1 i... 29197735
Leishmania infantum IC50 = 26160.0 nM 4.58 Antileishmanial activity against Leishmania infantum MHOM/MA (BE)/67 infected in... 25199582
Leishmania infantum IC50 = 26160.0 nM 4.58 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