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Compound Detail

CHEMBL3338044

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

Basic Information

ChEMBL ID CHEMBL3338044
Phase Preclinical
Structure Type MOL
InChI Key RJERUHQUMUYXSJ-UHFFFAOYSA-N
7
Targets
7
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

386.2
MW (Da)
5.20
ALogP
6
HBA
1
HBD
83.7
PSA (Ų)
0.66
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 C18H13Cl2N5O
MW 386.24
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.47

Activity Summary

IC50 6 meas. best 5.78
EC50 1 meas. best 5.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 5.78 5.78 1650.0 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 5.58 5.58 2610.0 1
Human immunodeficiency virus 1
CHEMBL378
 EC50 5.57 5.57 2690.0 1
Leishmania infantum
CHEMBL612848
 IC50 5.18 5.18 6540.0 1
ADMET
CHEMBL612558
 IC50 5.0 5.0 10000.0 1
Trypanosoma cruzi
CHEMBL368
 IC50 4.96 4.96 11080.0 1
Plasmodium falciparum
CHEMBL364
 IC50 4.86 4.86 13960.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei rhodesiense IC50 = 1650.0 nM 5.78 Antitrypanocidal activity against suramin-sensitive Trypanosoma brucei rhodesien... 25199582
Trypanosoma brucei brucei IC50 = 2610.0 nM 5.58 Antitrypanocidal activity against suramin-sensitive Trypanosoma brucei brucei Sq... 25199582
Human immunodeficiency virus 1 EC50 = 2690.0 nM 5.57 Antiviral activity against HIV1 infected in human TZM-bl cells assessed as viral... 25199582
Leishmania infantum IC50 = 6540.0 nM 5.18 Antileishmanial activity against Leishmania infantum MHOM/MA (BE)/67 infected in... 25199582
ADMET IC50 = 10000.0 nM 5.0 Cytotoxicity against human MRC5 SV2 cells assessed as reduction in cell growth a... 25199582
Trypanosoma cruzi IC50 = 11080.0 nM 4.96 Trypanocidal activity against nifurtimox-sensitive Trypanosoma cruzi Tulahuen CL... 25199582
Plasmodium falciparum IC50 = 13960.0 nM 4.86 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum K1 i... 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