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Compound Detail

CHEMBL4074882

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COc1cc(O)c(C(C)=O)c(O)c1C/C=C(/C)CC/C=C(/C)CCC=C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4074882
Phase Preclinical
Structure Type MOL
InChI Key KHYDWQUWPAYUQM-LVAJTGTJSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

386.5
MW (Da)
6.27
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.37
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H34O4
MW 386.53
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness 1.92

Activity Summary

IC50 1 meas. best 6.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.25 6.25 560.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 560.0 nM 6.25 Antiplasmodial activity against intraerythrocytic stage of Plasmodium falciparum... 27228055

Literature References

PubMed DOI Target Context # Activities
27228055 10.1021/acs.jnatprod.6b00347 Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine