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Compound Detail

CHEMBL219219

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

Basic Information

ChEMBL ID CHEMBL219219
Phase Preclinical
Structure Type MOL
InChI Key NRXHUKMLFYBFFQ-ONEGZZNKSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

272.3
MW (Da)
3.29
ALogP
4
HBA
2
HBD
58.9
PSA (Ų)
0.84
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H16O4
MW 272.30
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 0.76

Activity Summary

IC50 3 meas. best 5.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB
CHEMBL398
 IC50 5.26 5.26 5500.0 1
ADMET
CHEMBL612558
 IC50 4.97 4.965 10800.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB IC50 = 5500.0 nM 5.26 Cytotoxicity against human KB cells 16919455
ADMET IC50 = 10800.0 nM 4.97 Cytotoxicity against human BC cells 16919455
ADMET IC50 = 10900.0 nM 4.96 Cytotoxicity against human NCI-H187 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