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Compound Detail

CHEMBL3338045

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Cc1cc(C=O)cc(C)c1Oc1nc(Cl)nc(Nc2ccc(C#N)cc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3338045
Phase Preclinical
Structure Type MOL
InChI Key QJDSSHBNJASCRK-UHFFFAOYSA-N
7
Targets
7
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

379.8
MW (Da)
4.36
ALogP
7
HBA
1
HBD
100.8
PSA (Ų)
0.66
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H14ClN5O2
MW 379.81
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.14

Activity Summary

IC50 6 meas. best 5.84
EC50 1 meas. best 5.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 5.84 5.84 1460.0 1
Trypanosoma cruzi
CHEMBL368
 IC50 5.28 5.28 5210.0 1
Human immunodeficiency virus 1
CHEMBL378
 EC50 5.28 5.28 5210.0 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 5.28 5.28 5200.0 1
ADMET
CHEMBL612558
 IC50 4.76 4.76 17410.0 1
Plasmodium falciparum
CHEMBL364
 IC50 4.65 4.65 22510.0 1
Leishmania infantum
CHEMBL612848
 IC50 4.62 4.62 23800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei rhodesiense IC50 = 1460.0 nM 5.84 Antitrypanocidal activity against suramin-sensitive Trypanosoma brucei rhodesien... 25199582
Human immunodeficiency virus 1 EC50 = 5210.0 nM 5.28 Antiviral activity against HIV1 infected in human TZM-bl cells assessed as viral... 25199582
Trypanosoma brucei brucei IC50 = 5200.0 nM 5.28 Antitrypanocidal activity against suramin-sensitive Trypanosoma brucei brucei Sq... 25199582
Trypanosoma cruzi IC50 = 5210.0 nM 5.28 Trypanocidal activity against nifurtimox-sensitive Trypanosoma cruzi Tulahuen CL... 25199582
ADMET IC50 = 17410.0 nM 4.76 Cytotoxicity against human MRC5 SV2 cells assessed as reduction in cell growth a... 25199582
Plasmodium falciparum IC50 = 22510.0 nM 4.65 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum K1 i... 25199582
Leishmania infantum IC50 = 23800.0 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