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Compound Detail

CHEMBL138314

4,4'-DIMETHOXYCHALCONE
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COc1ccc(/C=C/C(=O)c2ccc(OC)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL138314
Name 4,4'-DIMETHOXYCHALCONE
Phase Preclinical
Structure Type MOL
InChI Key HDXVSZWKIHQDES-LFYBBSHMSA-N
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

268.3
MW (Da)
3.60
ALogP
3
HBA
0
HBD
35.5
PSA (Ų)
0.61
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C17H16O3
MW 268.31
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.06

Activity Summary

IC50 6 meas. best 7.81

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tissue factor
CHEMBL4081
 IC50 7.81 7.81 15.4 1
K562
CHEMBL385
 IC50 4.82 4.82 15000.0 1
Plasmodium falciparum
CHEMBL364
 IC50 4.66 4.66 21700.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.63 4.63 23550.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tissue factor IC50 = 15.39 nM 7.81 Inhibition of tissue factor in Homo sapiens (human) THP1-cells using factor 10a ... -
K562 IC50 = 15000.0 nM 4.82 Antiproliferative activity against human K562 cells after 5 days by MTT assay 19837593
Plasmodium falciparum IC50 = 21700.0 nM 4.66 Inhibition of [3H]hypoxanthine incorporation in Plasmodium falciparum K1 11728189
NON-PROTEIN TARGET IC50 = 23550.0 nM 4.63 Immunosuppressive activity in anti-CD3/anti-CD8 co-stimulated Balb/c mouse lymph... 22494616

Literature References

PubMed DOI Target Context # Activities
- 10.1007/s00044-012-9969-1 Mus musculus 6
18951808 10.1016/j.bmc.2008.09.064 Bacillus cereus 2
18951808 10.1016/j.bmc.2008.09.064 Escherichia coli 2
18951808 10.1016/j.bmc.2008.09.064 Pseudomonas aeruginosa 2
18951808 10.1016/j.bmc.2008.09.064 Staphylococcus aureus 2
- 10.1007/s00044-011-9602-8 Plutella xylostella 2
19683930 10.1016/j.bmc.2009.02.052 Enterococcus faecalis 1
26337020 10.1016/j.bmc.2015.08.012 Unchecked 1
- 10.1007/s00044-012-9969-1 Rattus norvegicus 1
22494616 10.1016/j.bmcl.2012.03.080 Unchecked 1
22494616 10.1016/j.bmcl.2012.03.080 ADMET 1
22494616 10.1016/j.bmcl.2012.03.080 NON-PROTEIN TARGET 1
19683930 10.1016/j.bmc.2009.02.052 Giardia intestinalis 1
19683930 10.1016/j.bmc.2009.02.052 Pseudomonas aeruginosa 1
19683930 10.1016/j.bmc.2009.02.052 Staphylococcus aureus 1
9822551 10.1021/jm980410m Leishmania donovani 1
19683930 10.1016/j.bmc.2009.02.052 Escherichia coli 1
19837593 10.1016/j.bmc.2009.09.039 K562 1
16153842 10.1016/j.bmcl.2005.07.012 Plasmodium falciparum 1
11728189 10.1021/jm0101747 Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine