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Compound Detail

CHEMBL221300

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COc1cc(/C=C\c2ccc(OC)cc2OC)cc(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL221300
Phase Preclinical
Structure Type MOL
InChI Key JDBCWSHYEQUBLW-WAYWQWQTSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

300.4
MW (Da)
3.89
ALogP
4
HBA
0
HBD
36.9
PSA (Ų)
0.76
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 C18H20O4
MW 300.35
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 0.04

Activity Summary

IC50 3 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB
CHEMBL398
 IC50 6.52 6.52 300.0 1
ADMET
CHEMBL612558
 IC50 6.52 6.26 300.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 300.0 nM 6.52 Cytotoxicity against human NCI-H187 cells 16919455
KB IC50 = 300.0 nM 6.52 Cytotoxicity against human KB cells 16919455
ADMET IC50 = 1000.0 nM 6.0 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