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Compound Detail

CHEMBL69503

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

Basic Information

ChEMBL ID CHEMBL69503
Phase Preclinical
Structure Type MOL
InChI Key RQDRINOZMJPFLY-UHFFFAOYSA-N
7
Targets
12
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

476.1
MW (Da)
4.69
ALogP
7
HBA
2
HBD
109.7
PSA (Ų)
0.56
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 C17H12Br2N6O
MW 476.13
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.41

Activity Summary

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

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 8.7 8.7 2.0 1
Human immunodeficiency virus 1
CHEMBL378
 IC50 8.7 7.774 2.0 5
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 6.37 6.37 430.0 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 5.86 5.86 1370.0 1
Trypanosoma cruzi
CHEMBL368
 IC50 5.6 5.6 2520.0 1
ADMET
CHEMBL612558
 IC50 5.55 5.55 2820.0 1
Leishmania infantum
CHEMBL612848
 IC50 5.1 5.1 8000.0 1
Plasmodium falciparum
CHEMBL364
 IC50 4.84 4.84 14540.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
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 LAI strain of HIV-I in MT-4 cell was determined 11527704
Human immunodeficiency virus 1 IC50 = 5.0 nM 8.3 Inhibitory activity against 103N strain of HIV-I in MT-4 cell was determined 11527704
Human immunodeficiency virus 1 IC50 = 17.0 nM 7.77 Inhibitory activity against 181C strain of HIV-I in MT-4 cell was determined 11527704
Human immunodeficiency virus 1 IC50 = 19.0 nM 7.72 Inhibitory activity against 100I strain of HIV-I in MT-4 cell was determined 11527704
Human immunodeficiency virus 1 IC50 = 415.0 nM 6.38 Inhibitory activity against 188L strain of HIV-1 in MT-4 cell was determined 11527704
Trypanosoma brucei rhodesiense IC50 = 430.0 nM 6.37 Antitrypanocidal activity against suramin-sensitive Trypanosoma brucei rhodesien... 25199582
Trypanosoma brucei brucei IC50 = 1370.0 nM 5.86 Antitrypanocidal activity against suramin-sensitive Trypanosoma brucei brucei Sq... 25199582
Trypanosoma cruzi IC50 = 2520.0 nM 5.6 Trypanocidal activity against nifurtimox-sensitive Trypanosoma cruzi Tulahuen CL... 25199582
ADMET IC50 = 2820.0 nM 5.55 Cytotoxicity against human MRC5 SV2 cells assessed as reduction in cell growth a... 25199582
Leishmania infantum IC50 = 8000.0 nM 5.1 Antileishmanial activity against Leishmania infantum MHOM/MA (BE)/67 infected in... 25199582
Plasmodium falciparum IC50 = 14540.0 nM 4.84 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum K1 i... 25199582

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

Data from ChEMBL 36 via Core Engine