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Compound Detail

CHEMBL3338040

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Cc1ccc(Oc2nc(Cl)nc(Nc3ccc(C#N)cc3)n2)c(Br)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3338040
Phase Preclinical
Structure Type MOL
InChI Key DBLNUPBFCRDFDO-UHFFFAOYSA-N
7
Targets
7
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

416.7
MW (Da)
5.00
ALogP
6
HBA
1
HBD
83.7
PSA (Ų)
0.64
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 C17H11BrClN5O
MW 416.67
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.64

Activity Summary

IC50 6 meas. best 5.29
EC50 1 meas. best 5.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 5.42 5.42 3820.0 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 5.29 5.29 5180.0 1
Plasmodium falciparum
CHEMBL364
 IC50 5.09 5.09 8190.0 1
ADMET
CHEMBL612558
 IC50 5.09 5.09 8170.0 1
Trypanosoma cruzi
CHEMBL368
 IC50 5.08 5.08 8420.0 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 5.07 5.07 8500.0 1
Leishmania infantum
CHEMBL612848
 IC50 4.62 4.62 24050.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 3820.0 nM 5.42 Antiviral activity against HIV1 infected in human TZM-bl cells assessed as viral... 25199582
Trypanosoma brucei brucei IC50 = 5180.0 nM 5.29 Antitrypanocidal activity against suramin-sensitive Trypanosoma brucei brucei Sq... 25199582
ADMET IC50 = 8170.0 nM 5.09 Cytotoxicity against human MRC5 SV2 cells assessed as reduction in cell growth a... 25199582
Plasmodium falciparum IC50 = 8190.0 nM 5.09 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum K1 i... 25199582
Trypanosoma cruzi IC50 = 8420.0 nM 5.08 Trypanocidal activity against nifurtimox-sensitive Trypanosoma cruzi Tulahuen CL... 25199582
Trypanosoma brucei rhodesiense IC50 = 8500.0 nM 5.07 Antitrypanocidal activity against suramin-sensitive Trypanosoma brucei rhodesien... 25199582
Leishmania infantum IC50 = 24050.0 nM 4.62 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