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Compound Detail

CHEMBL4798009

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COc1cc(OC)c2c(c1CC=C(C)C)O[C@H](c1ccccc1)C[C@H]2O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4798009
Phase Preclinical
Structure Type MOL
InChI Key ADIMMCHZVYYGPW-MSOLQXFVSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

354.4
MW (Da)
4.77
ALogP
4
HBA
1
HBD
47.9
PSA (Ų)
0.79
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C22H26O4
MW 354.45
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 1.88

Activity Summary

IC50 1 meas. best 4.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 4.84 4.84 14500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 14500.0 nM 4.84 Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum 3D7 ... 32790306

Literature References

PubMed DOI Target Context # Activities
32790306 10.1021/acs.jnatprod.0c00245 Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine