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Compound Detail

CHEMBL468130

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CN1CCN(CCC(=O)N2CCC3(N4CCCC4)CC(c4ccccc4)C2C(c2ccccc2)C3)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL468130
Phase Preclinical
Structure Type MOL
InChI Key CENRZZIJDJFOCR-UHFFFAOYSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

500.7
MW (Da)
4.42
ALogP
4
HBA
0
HBD
30.0
PSA (Ų)
0.59
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 C32H44N4O
MW 500.73
Aromatic Rings 2
Heavy Atoms 37
NP-Likeness -0.41

Activity Summary

IC50 5 meas. best 6.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.05 6.05 900.0 2
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 4.5 4.5 31930.0 1
L6
CHEMBL614793
 IC50 4.12 4.12 75430.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 900.0 nM 6.05 Antimalarial activity against chloroquine and pyrimethamine-resistant Plasmodium... 19395265
Plasmodium falciparum IC50 = 900.0 nM 6.05 Antiplasmodial activity against Plasmodium falciparum K1 infected in human blood... 20709557
Trypanosoma brucei rhodesiense IC50 = 31930.0 nM 4.5 Antitrypanosomal activity against Trypanosoma brucei rhodesiense after 72 hrs by... 19395265
L6 IC50 = 75430.0 nM 4.12 Cytotoxicity against rat L6 cells after 72 hrs by alamar blue assay 19395265
L6 IC50 = 75430.0 nM 4.12 Cytotoxicity against rat L6 cells 20709557

Literature References

PubMed DOI Target Context # Activities
19395265 10.1016/j.bmc.2009.04.002 Unchecked 2
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
20709557 10.1016/j.bmc.2010.07.046 Plasmodium falciparum 1
20709557 10.1016/j.bmc.2010.07.046 L6 1
20709557 10.1016/j.bmc.2010.07.046 Unchecked 1

Data from ChEMBL 36 via Core Engine