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Compound Detail

CHEMBL219050

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COc1cc(O)ccc1/C=C/c1cc(O)cc(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL219050
Phase Preclinical
Structure Type MOL
InChI Key CFQSTARVCGBYNJ-NSCUHMNNSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

258.3
MW (Da)
2.98
ALogP
4
HBA
3
HBD
69.9
PSA (Ų)
0.74
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C15H14O4
MW 258.27
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness 0.84

Activity Summary

IC50 1 meas. best 4.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 IC50 4.18 4.18 66600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 66600.0 nM 4.18 Cytotoxicity against human BC cells 16919455

Literature References

PubMed DOI Target Context # Activities
16919455 10.1016/j.bmcl.2006.08.018 Tyrosinase 2
16919455 10.1016/j.bmcl.2006.08.018 ADMET 2
16919455 10.1016/j.bmcl.2006.08.018 KB 1

Data from ChEMBL 36 via Core Engine