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Compound Detail

CHEMBL87712

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COc1cc(/C=C\c2ccc(O)cc2)cc(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL87712
Phase Preclinical
Structure Type MOL
InChI Key VLEUZFDZJKSGMX-ARJAWSKDSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

256.3
MW (Da)
3.58
ALogP
3
HBA
1
HBD
38.7
PSA (Ų)
0.85
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 C16H16O3
MW 256.30
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness 0.38

Activity Summary

IC50 2 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 5.7 5.7 2000.0 1
Tubulin
CHEMBL2094134
 IC50 4.54 4.54 29000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 2000.0 nM 5.7 In vitro inhibitory concentration against proliferation of HL60 cells 12877593
Tubulin IC50 = 29000.0 nM 4.54 Inhibition of tubulin polymerization reported as IC50 12036362

Literature References

PubMed DOI Target Context # Activities
12877593 10.1021/jm030785u HL-60 2
12036362 10.1021/jm010119y Staphylococcus aureus 1
- 10.1007/s00044-009-9236-2 NON-PROTEIN TARGET 1
12036362 10.1021/jm010119y Tubulin 1
12036362 10.1021/jm010119y Neisseria gonorrhoeae 1
12036362 10.1021/jm010119y Stenotrophomonas maltophilia 1
12036362 10.1021/jm010119y Enterobacter cloacae 1
12036362 10.1021/jm010119y Escherichia coli 1
12036362 10.1021/jm010119y Micrococcus luteus 1
12036362 10.1021/jm010119y Enterococcus faecalis 1
12036362 10.1021/jm010119y Streptococcus pneumoniae 1
12036362 10.1021/jm010119y Candida albicans 1
12036362 10.1021/jm010119y Cryptococcus neoformans 1
12036362 10.1021/jm010119y DU-145 1
12036362 10.1021/jm010119y KM-20L2 1
12036362 10.1021/jm010119y Unchecked 1
12036362 10.1021/jm010119y SF-268 1
12036362 10.1021/jm010119y MCF7 1
12036362 10.1021/jm010119y BXPC-3 1
12036362 10.1021/jm010119y P388 1

Data from ChEMBL 36 via Core Engine