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Compound Detail

CHEMBL3338031

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COCCCNc1nc(Nc2ccc(C#N)cc2)nc(Nc2c(Br)cc(C)cc2Br)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3338031
Phase Preclinical
Structure Type MOL
InChI Key RDDLUSHEMUYFRQ-UHFFFAOYSA-N
7
Targets
7
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

547.3
MW (Da)
5.51
ALogP
8
HBA
3
HBD
107.8
PSA (Ų)
0.30
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21Br2N7O
MW 547.26
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.33

Activity Summary

IC50 6 meas. best 5.27
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
Plasmodium falciparum
CHEMBL364
 IC50 5.27 5.27 5380.0 1
Leishmania infantum
CHEMBL612848
 IC50 5.22 5.22 6010.0 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 4.95 4.95 11180.0 1
Trypanosoma cruzi
CHEMBL368
 IC50 4.93 4.93 11810.0 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 4.92 4.92 12160.0 1
ADMET
CHEMBL612558
 IC50 4.64 4.64 22920.0 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
Plasmodium falciparum IC50 = 5380.0 nM 5.27 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum K1 i... 25199582
Leishmania infantum IC50 = 6010.0 nM 5.22 Antileishmanial activity against Leishmania infantum MHOM/MA (BE)/67 infected in... 25199582
Trypanosoma brucei rhodesiense IC50 = 11180.0 nM 4.95 Antitrypanocidal activity against suramin-sensitive Trypanosoma brucei rhodesien... 25199582
Trypanosoma cruzi IC50 = 11810.0 nM 4.93 Trypanocidal activity against nifurtimox-sensitive Trypanosoma cruzi Tulahuen CL... 25199582
Trypanosoma brucei brucei IC50 = 12160.0 nM 4.92 Antitrypanocidal activity against suramin-sensitive Trypanosoma brucei brucei Sq... 25199582
ADMET IC50 = 22920.0 nM 4.64 Cytotoxicity against human MRC5 SV2 cells assessed as reduction in cell growth a... 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