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Compound Detail

CHEMBL394001

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O=C(CN1CCCC1)OC1CC2(N3CCCC3)CC(c3ccccc3)C1C(c1ccccc1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL394001
Phase Preclinical
Structure Type MOL
InChI Key MVOHQJXRNOPLDL-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

458.6
MW (Da)
5.21
ALogP
4
HBA
0
HBD
32.8
PSA (Ų)
0.56
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 C30H38N2O2
MW 458.65
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -0.04

Activity Summary

IC50 6 meas. best 6.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 6.64 6.64 230.0 2
Plasmodium falciparum
CHEMBL364
 IC50 6.16 6.16 700.0 2
L6
CHEMBL614793
 IC50 4.37 4.37 42940.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei rhodesiense IC50 = 230.0 nM 6.64 Antitrypanosomal activity against Trypanosoma brucei rhodesiense after 72 hrs by... 17544672
Trypanosoma brucei rhodesiense IC50 = 230.0 nM 6.64 Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB900 by micr... 18571774
Plasmodium falciparum IC50 = 700.0 nM 6.16 Antiplasmodial activity against chloroquine, pyrimethamine-resistant Plasmodium ... 17544672
Plasmodium falciparum IC50 = 700.0 nM 6.16 Antimalarial activity against chloroquine and pyrimethamine-resistant Plasmodium... 18571774
L6 IC50 = 42940.0 nM 4.37 Cytotoxicity against rat L6 cells after 72 hrs by microplate assay 17544672
L6 IC50 = 42940.0 nM 4.37 Cytotoxicity against rat L6 cells 18571774

Literature References

PubMed DOI Target Context # Activities
17544672 10.1016/j.bmc.2007.05.042 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

Data from ChEMBL 36 via Core Engine