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Compound Detail

CHEMBL71521

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Cc1cc(C)c(Oc2nc(N)nc(Nc3ccc(C#N)cc3)n2)c(C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL71521
Phase Preclinical
Structure Type MOL
InChI Key CDMKXIMAQHVWRQ-UHFFFAOYSA-N
6
Targets
14
Activities
2
Assay Types
0
PK Parameters
14
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 -1.40

Activity Summary

IC50 13 meas. best 9.0
EC50 1 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 IC50 9.0 7.89 1.0 5
Human immunodeficiency virus 1
CHEMBL378
 EC50 8.7 8.7 2.0 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 6.23 6.23 590.0 2
Trypanosoma brucei brucei
CHEMBL612851
 IC50 5.93 5.93 1170.0 2
Trypanosoma cruzi
CHEMBL368
 IC50 5.13 5.13 7370.0 2
Unchecked
CHEMBL612545
 IC50 5.13 5.13 7480.0 1
ADMET
CHEMBL612558
 IC50 5.13 5.13 7480.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 IC50 = 1.0 nM 9.0 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 = 2.0 nM 8.7 Inhibitory activity against 103N strain of HIV-I in MT-4 cell was determined 11527704
Human immunodeficiency virus 1 IC50 = 13.0 nM 7.89 Inhibitory activity against 181C strain of HIV-I in MT-4 cell was determined 11527704
Human immunodeficiency virus 1 IC50 = 75.0 nM 7.12 Inhibitory activity against 100I strain of HIV-I in MT-4 cell was determined 11527704
Human immunodeficiency virus 1 IC50 = 182.0 nM 6.74 Inhibitory activity against 188L strain of HIV-1 in MT-4 cell was determined 11527704
Trypanosoma brucei rhodesiense IC50 = 590.0 nM 6.23 Antitrypanocidal activity against suramin-sensitive Trypanosoma brucei rhodesien... 25199582
Trypanosoma brucei rhodesiense IC50 = 590.0 nM 6.23 Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB-900 after ... 29197735
Trypanosoma brucei brucei IC50 = 1170.0 nM 5.93 Antitrypanocidal activity against suramin-sensitive Trypanosoma brucei brucei Sq... 25199582
Trypanosoma brucei brucei IC50 = 1170.0 nM 5.93 Antitrypanosomal activity against suramin-sensitive Trypanosoma brucei brucei Sq... 29197735
ADMET IC50 = 7480.0 nM 5.13 Cytotoxicity against human MRC5 SV2 cells assessed as reduction in cell growth a... 25199582
Trypanosoma cruzi IC50 = 7370.0 nM 5.13 Trypanocidal activity against nifurtimox-sensitive Trypanosoma cruzi Tulahuen CL... 25199582
Trypanosoma cruzi IC50 = 7370.0 nM 5.13 Antitrypanosomal activity against beta-galactosidase expressing nifurtimox-sensi... 29197735
Unchecked IC50 = 7480.0 nM 5.13 Cytotoxicity against human MRC5 SV2 cells assessed as decrease in cell viability... 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