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Compound Detail

CHEMBL2407837

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CCc1c(OC)c(=O)ccn1CCCCNc1ccnc2cc(Cl)ccc12

Basic Information

ChEMBL ID CHEMBL2407837
Phase Preclinical
Structure Type MOL
InChI Key ATSAXVQUTYNXOK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

385.9
MW (Da)
4.51
ALogP
5
HBA
1
HBD
56.1
PSA (Ų)
0.58
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 C21H24ClN3O2
MW 385.90
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.14

Activity Summary

IC50 1 meas. best 6.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
IC50 6.68 6.68 210.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 210.0 nM 6.68 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum W2 a... 24900724

Literature References

PubMed DOI Target Context # Activities
24900724 10.1021/ml4001084 Plasmodium falciparum 3
24900724 10.1021/ml4001084 KB 1
24900724 10.1021/ml4001084 Unchecked 1

Data from ChEMBL 36 via Core Engine