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Compound Detail

CHEMBL218153

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COc1ccc(C(=O)/C=C/c2ccc3ccccc3n2)c(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL218153
Phase Preclinical
Structure Type MOL
InChI Key SDIKHRRSMDXXRV-ZRDIBKRKSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

349.4
MW (Da)
4.16
ALogP
5
HBA
0
HBD
57.6
PSA (Ų)
0.49
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H19NO4
MW 349.39
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.22

Activity Summary

IC50 2 meas. best 5.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 5.54 5.51 2900.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 2900.0 nM 5.54 Antimalarial activity against Plasmodium falciparum D6 16908136
Plasmodium falciparum IC50 = 3300.0 nM 5.48 Antimalarial activity against Plasmodium falciparum W2 16908136

Literature References

PubMed DOI Target Context # Activities
16908136 10.1016/j.bmcl.2006.08.009 Plasmodium falciparum 3

Data from ChEMBL 36 via Core Engine