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Compound Detail

CHEMBL3353320

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CCNC(=O)c1nnn(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CNCN2CCOCC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3353320
Phase Preclinical
Structure Type MOL
InChI Key SFZVJZCPSJIJQY-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

494.6
MW (Da)
2.60
ALogP
9
HBA
4
HBD
124.8
PSA (Ų)
0.36
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H34N6O4
MW 494.60
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -1.07

Activity Summary

IC50 5 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 8.4 8.4 4.0 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 8.4 8.4 4.0 1
L6
CHEMBL614793
 IC50 6.58 6.58 264.0 1
Giardia intestinalis
CHEMBL612652
 IC50 5.35 5.35 4460.0 1
Trypanosoma cruzi
CHEMBL368
 IC50 4.76 4.76 17500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei rhodesiense IC50 = 4.0 nM 8.4 Antiplasmodial activity against Trypanosoma brucei rhodesiense assessed as growt... 25547934
Plasmodium falciparum IC50 = 4.0 nM 8.4 Antiplasmodial activity against Plasmodium falciparum assessed as growth inhibit... 25547934
L6 IC50 = 264.0 nM 6.58 Cytotoxicity against rat L6 cells 25547934
Giardia intestinalis IC50 = 4460.0 nM 5.35 Antiprotozoal activity against Giardia lamblia assessed as growth inhibition 25547934
Trypanosoma cruzi IC50 = 17500.0 nM 4.76 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 cruzi 1
25547934 10.1016/j.bmcl.2014.12.048 Trypanosoma brucei rhodesiense 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
25547934 10.1016/j.bmcl.2014.12.048 Mus musculus 1

Data from ChEMBL 36 via Core Engine