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Compound Detail

CHEMBL459423

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O=C(OC1CC2(N3CCCC3)CC(c3ccccc3)C1C(c1ccccc1)C2)c1cccnc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL459423
Phase Preclinical
Structure Type MOL
InChI Key JUPKPKCAKVWOKU-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

452.6
MW (Da)
5.82
ALogP
4
HBA
0
HBD
42.4
PSA (Ų)
0.46
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H32N2O2
MW 452.60
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness 0.15

Activity Summary

IC50 6 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.7 6.165 200.0 2
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 6.21 6.09 620.0 2
L6
CHEMBL614793
 IC50 4.73 4.67 18740.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 200.0 nM 6.7 Antiprotozoal activity against chloroquine and pyrimethamine-resistant Plasmodiu... 17698258
Trypanosoma brucei rhodesiense IC50 = 620.0 nM 6.21 Antiprotozoal activity against Trypanosoma brucei rhodesiense STIB900 17698258
Trypanosoma brucei rhodesiense IC50 = 1070.0 nM 5.97 Antiprotozoal activity against Trypanosoma brucei rhodesiense STIB900 17698258
Plasmodium falciparum IC50 = 2340.0 nM 5.63 Antiprotozoal activity against chloroquine and pyrimethamine-resistant Plasmodiu... 17698258
L6 IC50 = 18740.0 nM 4.73 Cytotoxicity against rat L6 cells 17698258
L6 IC50 = 24400.0 nM 4.61 Cytotoxicity against rat L6 cells 17698258

Literature References

PubMed DOI Target Context # Activities
17698258 10.1016/j.ejmech.2007.06.007 Plasmodium falciparum 2
17698258 10.1016/j.ejmech.2007.06.007 Trypanosoma brucei rhodesiense 2
17698258 10.1016/j.ejmech.2007.06.007 L6 2

Data from ChEMBL 36 via Core Engine