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Compound Detail

CHEMBL3291241

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O=C(OC(Cn1ccnc1)c1ccc(Cl)cc1)N1CCN(C(=O)c2ccco2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3291241
Phase Preclinical
Structure Type MOL
InChI Key UTLIWAZSOYEKIX-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

428.9
MW (Da)
3.47
ALogP
6
HBA
0
HBD
80.8
PSA (Ų)
0.62
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 C21H21ClN4O4
MW 428.88
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.37

Activity Summary

IC50 2 meas. best 5.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma cruzi
CHEMBL368
 IC50 5.23 5.23 5840.0 1
Plasmodium falciparum
CHEMBL364
 IC50 4.97 4.97 10700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma cruzi IC50 = 5840.0 nM 5.23 Antiparasitic activity against nifurtimox-sensitive amastigote stage of Trypanos... 26922226
Plasmodium falciparum IC50 = 10700.0 nM 4.97 Antiparasitic activity against chloroquine-resistant erythrocytic stage of Plasm... 26922226

Literature References

PubMed DOI Target Context # Activities
25010937 10.1016/j.ejmech.2014.07.001 Candida albicans 8
25010937 10.1016/j.ejmech.2014.07.001 Cryptococcus neoformans 8
25010937 10.1016/j.ejmech.2014.07.001 Trichophyton mentagrophytes 6
25010937 10.1016/j.ejmech.2014.07.001 Nannizzia gypsea 3
25010937 10.1016/j.ejmech.2014.07.001 Pichia kudriavzevii 2
25010937 10.1016/j.ejmech.2014.07.001 Candida tropicalis 2
25010937 10.1016/j.ejmech.2014.07.001 Candida parapsilosis 2
25010937 10.1016/j.ejmech.2014.07.001 Nakaseomyces glabratus 2
26922226 10.1016/j.ejmech.2016.02.028 Trypanosoma cruzi 1
26922226 10.1016/j.ejmech.2016.02.028 Leishmania infantum 1
26922226 10.1016/j.ejmech.2016.02.028 Trypanosoma brucei rhodesiense 1
26922226 10.1016/j.ejmech.2016.02.028 Plasmodium falciparum 1
26922226 10.1016/j.ejmech.2016.02.028 MRC5 1
26922226 10.1016/j.ejmech.2016.02.028 Unchecked 1

Data from ChEMBL 36 via Core Engine