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Compound Detail

CHEMBL4789971

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

Basic Information

ChEMBL ID CHEMBL4789971
Phase Preclinical
Structure Type MOL
InChI Key QYAYIWOQUZDATC-AZUAARDMSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

368.5
MW (Da)
5.42
ALogP
4
HBA
0
HBD
36.9
PSA (Ų)
0.64
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C23H28O4
MW 368.47
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 1.86

Activity Summary

IC50 1 meas. best 5.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 5.13 5.13 7400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 7400.0 nM 5.13 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
32790306 10.1021/acs.jnatprod.0c00245 HEK293 1

Data from ChEMBL 36 via Core Engine