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Compound Detail

CHEMBL235539

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

Basic Information

ChEMBL ID CHEMBL235539
Phase Preclinical
Structure Type MOL
InChI Key UEUBYTWMTBOKMC-UHFFFAOYSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

434.6
MW (Da)
4.92
ALogP
4
HBA
0
HBD
32.8
PSA (Ų)
0.55
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H38N2O2
MW 434.62
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.06

Activity Summary

IC50 9 meas. best 6.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 6.21 6.21 610.0 3
Plasmodium falciparum
CHEMBL364
 IC50 5.57 5.57 2720.0 3
L6
CHEMBL614793
 IC50 4.52 4.52 30140.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei rhodesiense IC50 = 610.0 nM 6.21 Antitrypanosomal activity against Trypanosoma brucei rhodesiense after 72 hrs by... 17544672
Trypanosoma brucei rhodesiense IC50 = 610.0 nM 6.21 Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB900 by micr... 18571774
Trypanosoma brucei rhodesiense IC50 = 610.0 nM 6.21 Antitrypanosomal activity against Trypanosoma brucei rhodesiense after 72 hrs by... 19395265
Plasmodium falciparum IC50 = 2720.0 nM 5.57 Antiplasmodial activity against chloroquine, pyrimethamine-resistant Plasmodium ... 17544672
Plasmodium falciparum IC50 = 2720.0 nM 5.57 Antimalarial activity against chloroquine and pyrimethamine-resistant Plasmodium... 18571774
Plasmodium falciparum IC50 = 2720.0 nM 5.57 Antimalarial activity against chloroquine and pyrimethamine-resistant Plasmodium... 19395265
L6 IC50 = 30140.0 nM 4.52 Cytotoxicity against rat L6 cells after 72 hrs by microplate assay 17544672
L6 IC50 = 30140.0 nM 4.52 Cytotoxicity against rat L6 cells 18571774
L6 IC50 = 30140.0 nM 4.52 Cytotoxicity against rat L6 cells after 72 hrs by alamar blue assay 19395265

Literature References

PubMed DOI Target Context # Activities
17544672 10.1016/j.bmc.2007.05.042 Unchecked 2
19395265 10.1016/j.bmc.2009.04.002 Unchecked 2
17544672 10.1016/j.bmc.2007.05.042 Trypanosoma brucei rhodesiense 1
17544672 10.1016/j.bmc.2007.05.042 Plasmodium falciparum 1
17544672 10.1016/j.bmc.2007.05.042 L6 1
18571774 10.1016/j.ejmech.2008.05.002 Plasmodium falciparum 1
18571774 10.1016/j.ejmech.2008.05.002 Trypanosoma brucei rhodesiense 1
18571774 10.1016/j.ejmech.2008.05.002 L6 1
19395265 10.1016/j.bmc.2009.04.002 Plasmodium falciparum 1
19395265 10.1016/j.bmc.2009.04.002 Trypanosoma brucei rhodesiense 1
19395265 10.1016/j.bmc.2009.04.002 L6 1

Data from ChEMBL 36 via Core Engine