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Compound Detail

CHEMBL2407845

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CCc1c(OCc2ccccc2)c(=O)ccn1CCCCCCNc1ccnc2cc(Cl)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2407845
Phase Preclinical
Structure Type MOL
InChI Key FEMIRXRNCVWGLF-UHFFFAOYSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

490.1
MW (Da)
6.86
ALogP
5
HBA
1
HBD
56.1
PSA (Ų)
0.22
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H32ClN3O2
MW 490.05
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.01

Activity Summary

IC50 8 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 8.0 7.3243 10.0 7
KB
CHEMBL398
 IC50 5.4 5.4 4000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 10.0 nM 8.0 Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum 3D7 ... 24900724
Plasmodium falciparum IC50 = 20.0 nM 7.7 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum W2 a... 24900724
Plasmodium falciparum IC50 = 41.0 nM 7.39 Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum 3D7 ... 33023291
Plasmodium falciparum IC50 = 76.0 nM 7.12 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum Dd2 ... 33023291
Plasmodium falciparum IC50 = 80.0 nM 7.1 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum K1 a... 24900724
Plasmodium falciparum IC50 = 89.0 nM 7.05 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum K1 i... 33023291
Plasmodium falciparum IC50 = 122.0 nM 6.91 Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum D10 ... 33023291
KB IC50 = 4000.0 nM 5.4 Cytotoxicity against human KB cells after 72 hrs by Alamar blue assay 24900724

Literature References

PubMed DOI Target Context # Activities
33023291 10.1021/acs.jmedchem.0c01480 Plasmodium falciparum 4
24900724 10.1021/ml4001084 Plasmodium falciparum 3
24900724 10.1021/ml4001084 KB 1
24900724 10.1021/ml4001084 Unchecked 1
25593097 10.1016/j.bmc.2014.12.018 Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine