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Compound Detail

CHEMBL122346

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COc1ccc(C(=O)NCCCN2CCN(CCCN(CC(C)C)CC(C)C)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL122346
Phase Preclinical
Structure Type MOL
InChI Key OYNBJJSKHZSHAY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

446.7
MW (Da)
3.44
ALogP
5
HBA
1
HBD
48.0
PSA (Ų)
0.44
QED
0
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H46N4O2
MW 446.68
Aromatic Rings 1
Heavy Atoms 32
NP-Likeness -1.20

Activity Summary

IC50 1 meas. best 5.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 5.35 5.35 4433.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 4433.0 nM 5.35 Antimalarial activity against chloroquine-resistant Plasmodium falciparum FcB1 14552779

Literature References

PubMed DOI Target Context # Activities
14552779 10.1016/j.bmcl.2003.07.008 Histidine-rich protein PFHRP-II 2
14552779 10.1016/j.bmcl.2003.07.008 MRC5 2
14552779 10.1016/j.bmcl.2003.07.008 Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine