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Compound Detail

CHEMBL4206826

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COc1ccc(-c2c(O)c(O)c(-c3ccc(OC)cc3)c(OC)c2OC)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4206826
Phase Preclinical
Structure Type MOL
InChI Key JOVXGJFDWIAZDW-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

382.4
MW (Da)
4.47
ALogP
6
HBA
2
HBD
77.4
PSA (Ų)
0.61
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 C22H22O6
MW 382.41
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness 0.41

Activity Summary

EC50 1 meas. best 4.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 4.31 4.31 49000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 49000.0 nM 4.31 Displacement of Cy5-labelled (position-4) ATP from human HSP70 expressed in Esch... 29042222

Literature References

PubMed DOI Target Context # Activities
29042222 10.1016/j.bmc.2017.10.003 Unchecked 1

Data from ChEMBL 36 via Core Engine