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Compound Detail

CHEMBL4093470

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O=C(C[C@@H]1CCC[C@]2(C1)OOC1(O2)C2CC3CC(C2)CC1C3)N1CCOCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4093470
Phase Preclinical
Structure Type MOL
InChI Key DMJCXVQUPJXZHW-DGNBZGBRSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

391.5
MW (Da)
3.25
ALogP
5
HBA
0
HBD
57.2
PSA (Ų)
0.68
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H33NO5
MW 391.51
Aromatic Rings 0
Heavy Atoms 28
NP-Likeness 0.39

Activity Summary

EC50 1 meas. best 8.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 8.17 8.17 6.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 6.8 nM 8.17 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum W2 i... 28692297

Literature References

PubMed DOI Target Context # Activities
28692297 10.1021/acs.jmedchem.7b00699 Plasmodium berghei 2
28692297 10.1021/acs.jmedchem.7b00699 Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine