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Compound Detail

CHEMBL418246

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COc1ccc(C(=O)/C=C/c2ccc(OC)cc2OC)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL418246
Phase Preclinical
Structure Type MOL
InChI Key QASJJCFLWLUQLE-YRNVUSSQSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

298.3
MW (Da)
3.61
ALogP
4
HBA
0
HBD
44.8
PSA (Ų)
0.60
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C18H18O4
MW 298.34
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.14

Activity Summary

IC50 2 meas. best 5.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 5.19 5.19 6400.0 1
Tumor necrosis factor receptor superfamily member 1A
CHEMBL3378
 IC50 4.54 4.54 29000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 6400.0 nM 5.19 Inhibition of [3H]hypoxanthine incorporation in Plasmodium falciparum K1 11728189
Tumor necrosis factor receptor superfamily member 1A IC50 = 29000.0 nM 4.54 Inhibition of TNF-alpha-induced VCAM-1 expression 15006393

Literature References

PubMed DOI Target Context # Activities
11728189 10.1021/jm0101747 Mus musculus 2
20064725 10.1016/j.bmc.2009.11.066 THP-1 2
19683930 10.1016/j.bmc.2009.02.052 Giardia intestinalis 1
- 10.6019/CHEMBL4513136 Staphylococcus aureus 1
- 10.6019/CHEMBL4513136 Candida albicans 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
15006393 10.1016/j.bmcl.2004.01.021 Tumor necrosis factor receptor superfamily member 1A 1
19683930 10.1016/j.bmc.2009.02.052 Pseudomonas aeruginosa 1
19683930 10.1016/j.bmc.2009.02.052 Staphylococcus aureus 1
19683930 10.1016/j.bmc.2009.02.052 Enterococcus faecalis 1
19683930 10.1016/j.bmc.2009.02.052 Escherichia coli 1
16153842 10.1016/j.bmcl.2005.07.012 Plasmodium falciparum 1
11728189 10.1021/jm0101747 Unchecked 1
11728189 10.1021/jm0101747 Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine