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Compound Detail

CHEMBL237458

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O=C(CN1CCCC1)OC1CC2(N3CCCCC3)CC(c3ccccc3)C1C(c1ccccc1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL237458
Phase Preclinical
Structure Type MOL
InChI Key DMYCELBWAKQYGG-UHFFFAOYSA-N
3
Targets
12
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

472.7
MW (Da)
5.60
ALogP
4
HBA
0
HBD
32.8
PSA (Ų)
0.51
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H40N2O2
MW 472.67
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness -0.05

Activity Summary

IC50 12 meas. best 6.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 6.5 6.39 320.0 4
Plasmodium falciparum
CHEMBL364
 IC50 6.33 6.28 470.0 4
L6
CHEMBL614793
 IC50 4.79 4.6625 16380.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei rhodesiense IC50 = 320.0 nM 6.5 Antitrypanosomal activity against Trypanosoma brucei rhodesiense after 72 hrs by... 17544672
Trypanosoma brucei rhodesiense IC50 = 320.0 nM 6.5 Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB900 by micr... 18571774
Trypanosoma brucei rhodesiense IC50 = 320.0 nM 6.5 Antitrypanosomal activity against Trypanosoma brucei rhodesiense after 72 hrs by... 19395265
Plasmodium falciparum IC50 = 470.0 nM 6.33 Antiplasmodial activity against chloroquine, pyrimethamine-resistant Plasmodium ... 17544672
Plasmodium falciparum IC50 = 470.0 nM 6.33 Antimalarial activity against chloroquine and pyrimethamine-resistant Plasmodium... 18571774
Plasmodium falciparum IC50 = 470.0 nM 6.33 Antimalarial activity against chloroquine and pyrimethamine-resistant Plasmodium... 19395265
Plasmodium falciparum IC50 = 740.0 nM 6.13 Antimalarial activity against chloroquine and pyrimethamine-resistant Plasmodium... 18571774
Trypanosoma brucei rhodesiense IC50 = 880.0 nM 6.06 Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB900 by micr... 18571774
L6 IC50 = 16380.0 nM 4.79 Cytotoxicity against rat L6 cells after 72 hrs by microplate assay 17544672
L6 IC50 = 16380.0 nM 4.79 Cytotoxicity against rat L6 cells 18571774
L6 IC50 = 16380.0 nM 4.79 Cytotoxicity against rat L6 cells after 72 hrs by alamar blue assay 19395265
L6 IC50 = 52040.0 nM 4.28 Cytotoxicity against rat L6 cells 18571774

Literature References

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