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Compound Detail

CHEMBL337821

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COc1ccc(C(=O)/C=C/c2ccc(O)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL337821
Phase Preclinical
Structure Type MOL
InChI Key WSEGRADBFAKNHQ-NYYWCZLTSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

254.3
MW (Da)
3.30
ALogP
3
HBA
1
HBD
46.5
PSA (Ų)
0.67
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C16H14O3
MW 254.29
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness 0.21

Activity Summary

IC50 4 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tissue factor
CHEMBL4081
 IC50 6.85 6.85 142.0 1
Plasmodium falciparum
CHEMBL364
 IC50 5.16 5.16 7000.0 1
SGC-7901
CHEMBL614909
 IC50 4.83 4.83 14690.0 1
HT-29
CHEMBL384
 IC50 4.73 4.73 18560.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tissue factor IC50 = 141.98 nM 6.85 Inhibition of tissue factor in Homo sapiens (human) THP1-cells using factor 10a ... -
Plasmodium falciparum IC50 = 7000.0 nM 5.16 Inhibition of [3H]hypoxanthine incorporation in Plasmodium falciparum K1 11728189
SGC-7901 IC50 = 14690.0 nM 4.83 Cytotoxicity against Homo sapiens (human) SGC7901 cells after 72 hr by MTT assay -
HT-29 IC50 = 18560.0 nM 4.73 Cytotoxicity against Homo sapiens (human) HT-29 cells after 72 hr by MTT assay -

Literature References

PubMed DOI Target Context # Activities
- 10.1007/s00044-011-9549-9 Staphylococcus aureus 3
11728189 10.1021/jm0101747 Mus musculus 2
- 10.1007/s00044-011-9549-9 Staphylococcus epidermidis 2
- 10.1007/s00044-011-9549-9 Escherichia coli 2
- 10.1007/s00044-011-9549-9 Acinetobacter baumannii 2
- 10.1007/s00044-011-9549-9 Klebsiella pneumoniae 2
- 10.1007/s00044-011-9549-9 Pseudomonas aeruginosa 2
18951808 10.1016/j.bmc.2008.09.064 Staphylococcus aureus 2
18951808 10.1016/j.bmc.2008.09.064 Pseudomonas aeruginosa 2
18951808 10.1016/j.bmc.2008.09.064 Escherichia coli 2
18951808 10.1016/j.bmc.2008.09.064 Bacillus cereus 2
- 10.1007/s00044-011-9549-9 Enterococcus faecium 1
- 10.1007/s00044-011-9549-9 Enterococcus faecalis 1
11728189 10.1021/jm0101747 Unchecked 1
11728189 10.1021/jm0101747 Plasmodium falciparum 1
- 10.1007/s00044-011-9549-9 HT-29 1
- 10.1007/s00044-011-9549-9 SGC-7901 1
- 10.1007/s00044-012-0330-5 Tissue factor 1
26126123 10.1021/acs.jmedchem.5b00150 Induced myeloid leukemia cell differentiation protein Mcl-1 1
35278752 10.1016/j.ejmech.2022.114244 Toxoplasma gondii 1

Data from ChEMBL 36 via Core Engine