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Compound Detail

CHEMBL140130

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COc1ccc(/C=C/C(=O)c2ccc(OC)cc2OC)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL140130
Phase Preclinical
Structure Type MOL
InChI Key SSDJNESHQBSBBC-UXBLZVDNSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

328.4
MW (Da)
3.62
ALogP
5
HBA
0
HBD
54.0
PSA (Ų)
0.57
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C19H20O5
MW 328.36
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.02

Activity Summary

IC50 3 meas. best 5.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 5.68 5.435 2100.0 2
Unchecked
CHEMBL612545
 IC50 4.08 4.08 83200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 2100.0 nM 5.68 Inhibition of [3H]hypoxanthine incorporation in Plasmodium falciparum K1 11728189
Plasmodium falciparum IC50 = 6500.0 nM 5.19 Antimalarial activity against chloroquine-resistant Plasmodium falciparum K1 by ... 17112640
Unchecked IC50 = 83200.0 nM 4.08 Inhibition of alpha-glucosidase (unknown origin) using PNP glycoside as substrat... 28242551

Literature References

PubMed DOI Target Context # Activities
11728189 10.1021/jm0101747 Mus musculus 2
22449016 10.1021/jm2016528 Broad substrate specificity ATP-binding cassette transporter ABCG2 2
20064725 10.1016/j.bmc.2009.11.066 THP-1 2
32179331 10.1016/j.ejmech.2020.112215 Plasmodium 1
11728189 10.1021/jm0101747 Plasmodium falciparum 1
28242551 10.1016/j.ejmech.2017.02.007 Unchecked 1
20064725 10.1016/j.bmc.2009.11.066 ADMET 1
20064725 10.1016/j.bmc.2009.11.066 Radical scavenging activity 1
20064725 10.1016/j.bmc.2009.11.066 HCT-116 1
20064725 10.1016/j.bmc.2009.11.066 NCI-H460 1
20064725 10.1016/j.bmc.2009.11.066 Calu-1 1
20064725 10.1016/j.bmc.2009.11.066 PANC-1 1
20064725 10.1016/j.bmc.2009.11.066 ACHN 1
18293907 10.1021/jm0708331 K562 1
17964170 10.1016/j.bmc.2007.10.006 ATP-dependent translocase ABCB1 1
17112640 10.1016/j.ejmech.2006.09.019 Plasmodium falciparum 1
11728189 10.1021/jm0101747 Unchecked 1

Data from ChEMBL 36 via Core Engine