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Compound Detail

CHEMBL3353321

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CCNC(=O)c1nnn(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CC2CCCC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3353321
Phase Preclinical
Structure Type MOL
InChI Key AUIXPFBMWQYIEL-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

448.6
MW (Da)
4.95
ALogP
6
HBA
3
HBD
100.3
PSA (Ų)
0.47
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H32N4O3
MW 448.57
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.60

Activity Summary

IC50 5 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 9.0 9.0 1.0 1
Plasmodium falciparum
CHEMBL364
 IC50 8.7 8.7 2.0 1
L6
CHEMBL614793
 IC50 8.1 8.1 8.0 1
Giardia intestinalis
CHEMBL612652
 IC50 6.45 6.45 356.0 1
Trypanosoma cruzi
CHEMBL368
 IC50 6.14 6.14 728.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei rhodesiense IC50 = 1.0 nM 9.0 Antiplasmodial activity against Trypanosoma brucei rhodesiense assessed as growt... 25547934
Plasmodium falciparum IC50 = 2.0 nM 8.7 Antiplasmodial activity against Plasmodium falciparum assessed as growth inhibit... 25547934
L6 IC50 = 8.0 nM 8.1 Cytotoxicity against rat L6 cells 25547934
Giardia intestinalis IC50 = 356.0 nM 6.45 Antiprotozoal activity against Giardia lamblia assessed as growth inhibition 25547934
Trypanosoma cruzi IC50 = 728.0 nM 6.14 Antitrypanosomal activity against Trypanosoma cruzi assessed as growth inhibitio... 25547934

Literature References

PubMed DOI Target Context # Activities
25547934 10.1016/j.bmcl.2014.12.048 Trypanosoma brucei rhodesiense 1
25547934 10.1016/j.bmcl.2014.12.048 Trypanosoma cruzi 1
25547934 10.1016/j.bmcl.2014.12.048 Plasmodium falciparum 1
25547934 10.1016/j.bmcl.2014.12.048 Giardia intestinalis 1
25547934 10.1016/j.bmcl.2014.12.048 L6 1

Data from ChEMBL 36 via Core Engine