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Compound Detail

CHEMBL122117

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CC(C)CN(CCCN1CCN(CCCNc2cnccn2)CC1)CC(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL122117
Phase Preclinical
Structure Type MOL
InChI Key BQQDXHOPCWJDCM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

390.6
MW (Da)
2.90
ALogP
6
HBA
1
HBD
47.5
PSA (Ų)
0.52
QED
0
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H42N6
MW 390.62
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness -1.47

Activity Summary

IC50 1 meas. best 6.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.28 6.28 531.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 531.0 nM 6.28 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