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Compound Detail

CHEMBL72529

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Cc1cc(Br)c(Nc2ncnc(Nc3ccc(C#N)cc3)n2)c(Br)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL72529
Phase Preclinical
Structure Type MOL
InChI Key FLASTNKOHXAOAT-UHFFFAOYSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

460.1
MW (Da)
5.06
ALogP
6
HBA
2
HBD
86.5
PSA (Ų)
0.57
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H12Br2N6
MW 460.13
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.38

Activity Summary

IC50 9 meas. best 9.3
EC50 1 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 IC50 9.3 8.392 0.5 5
Human immunodeficiency virus 1
CHEMBL378
 EC50 8.52 8.52 3.0 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 6.02 6.02 960.0 1
Plasmodium falciparum
CHEMBL364
 IC50 4.76 4.76 17500.0 1
Leishmania infantum
CHEMBL612848
 IC50 4.55 4.55 28460.0 1
ADMET
CHEMBL612558
 IC50 4.37 4.37 43070.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 IC50 = 0.5 nM 9.3 Inhibitory activity against LAI strain of HIV-I in MT-4 cell was determined 11527704
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 = 3.0 nM 8.52 Inhibitory activity against 100I strain of HIV-I in MT-4 cell was determined 11527704
Human immunodeficiency virus 1 IC50 = 3.0 nM 8.52 Inhibitory activity against 103N strain of HIV-I in MT-4 cell was determined 11527704
Human immunodeficiency virus 1 IC50 = 3.0 nM 8.52 Inhibitory activity against 181C strain of HIV-I in MT-4 cell was determined 11527704
Human immunodeficiency virus 1 IC50 = 79.0 nM 7.1 Inhibitory activity against 188L strain of HIV-1 in MT-4 cell was determined 11527704
Trypanosoma brucei brucei IC50 = 960.0 nM 6.02 Antitrypanocidal activity against suramin-sensitive Trypanosoma brucei brucei Sq... 25199582
Plasmodium falciparum IC50 = 17500.0 nM 4.76 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum K1 i... 25199582
Leishmania infantum IC50 = 28460.0 nM 4.55 Antileishmanial activity against Leishmania infantum MHOM/MA (BE)/67 infected in... 25199582
ADMET IC50 = 43070.0 nM 4.37 Cytotoxicity against human MRC5 SV2 cells assessed as reduction in cell growth a... 25199582

Literature References

PubMed DOI Target Context # Activities
11527704 10.1016/s0960-894x(01)00411-5 Human immunodeficiency virus 1 5
11527704 10.1016/s0960-894x(01)00411-5 MT4 2
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

Data from ChEMBL 36 via Core Engine