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Compound Detail

CHEMBL3338017

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

Basic Information

ChEMBL ID CHEMBL3338017
Phase Preclinical
Structure Type MOL
InChI Key NZFXNCSAIXJAEC-UHFFFAOYSA-N
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

420.3
MW (Da)
4.48
ALogP
7
HBA
2
HBD
110.3
PSA (Ų)
0.64
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 C19H14BrN7
MW 420.27
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.46

Activity Summary

IC50 3 meas. best 4.94
EC50 1 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 8.05 8.05 9.0 1
Leishmania infantum
CHEMBL612848
 IC50 4.94 4.94 11390.0 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 4.93 4.93 11610.0 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 4.88 4.88 13270.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 9.0 nM 8.05 Antiviral activity against HIV1 infected in human TZM-bl cells assessed as viral... 25199582
Leishmania infantum IC50 = 11390.0 nM 4.94 Antileishmanial activity against Leishmania infantum MHOM/MA (BE)/67 infected in... 25199582
Trypanosoma brucei brucei IC50 = 11610.0 nM 4.93 Antitrypanocidal activity against suramin-sensitive Trypanosoma brucei brucei Sq... 25199582
Trypanosoma brucei rhodesiense IC50 = 13270.0 nM 4.88 Antitrypanocidal activity against suramin-sensitive Trypanosoma brucei rhodesien... 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