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Compound Detail

CHEMBL3338030

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Cc1cc(Br)c(Nc2nc(Nc3ccc(C#N)cc3)nc(NC3CC3)n2)c(Br)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3338030
Phase Preclinical
Structure Type MOL
InChI Key LAIVEHOJTKGNIZ-UHFFFAOYSA-N
7
Targets
7
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

515.2
MW (Da)
5.64
ALogP
7
HBA
3
HBD
98.5
PSA (Ų)
0.39
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H17Br2N7
MW 515.21
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.34

Activity Summary

IC50 6 meas. best 6.4
EC50 1 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 7.96 7.96 11.0 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 6.4 6.4 400.0 1
Trypanosoma cruzi
CHEMBL368
 IC50 5.77 5.77 1690.0 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 5.69 5.69 2050.0 1
ADMET
CHEMBL612558
 IC50 5.67 5.67 2120.0 1
Plasmodium falciparum
CHEMBL364
 IC50 5.3 5.3 5000.0 1
Leishmania infantum
CHEMBL612848
 IC50 5.25 5.25 5590.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 11.0 nM 7.96 Antiviral activity against HIV1 infected in human TZM-bl cells assessed as viral... 25199582
Trypanosoma brucei rhodesiense IC50 = 400.0 nM 6.4 Antitrypanocidal activity against suramin-sensitive Trypanosoma brucei rhodesien... 25199582
Trypanosoma cruzi IC50 = 1690.0 nM 5.77 Trypanocidal activity against nifurtimox-sensitive Trypanosoma cruzi Tulahuen CL... 25199582
Trypanosoma brucei brucei IC50 = 2050.0 nM 5.69 Antitrypanocidal activity against suramin-sensitive Trypanosoma brucei brucei Sq... 25199582
ADMET IC50 = 2120.0 nM 5.67 Cytotoxicity against human MRC5 SV2 cells assessed as reduction in cell growth a... 25199582
Plasmodium falciparum IC50 = 5000.0 nM 5.3 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum K1 i... 25199582
Leishmania infantum IC50 = 5590.0 nM 5.25 Antileishmanial activity against Leishmania infantum MHOM/MA (BE)/67 infected in... 25199582

Literature References

PubMed DOI Target Context # Activities
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