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Compound Detail

CHEMBL3104353

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COc1ccc(/C=C2\CCC/C(=C\c3ccc(OC)c(O)c3)C2=O)cc1O

Basic Information

ChEMBL ID CHEMBL3104353
Phase Preclinical
Structure Type MOL
InChI Key CVHIFTNXJWTHIQ-OTYYAQKOSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

366.4
MW (Da)
4.34
ALogP
5
HBA
2
HBD
76.0
PSA (Ų)
0.79
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 C22H22O5
MW 366.41
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 0.13

Activity Summary

EC50 1 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Molecular identity unknown
CHEMBL612546
EC50 6.52 6.52 300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
24275249 10.1016/j.ejmech.2013.10.073 Molecular identity unknown 10
24275249 10.1016/j.ejmech.2013.10.073 U2OS 4

Data from ChEMBL 36 via Core Engine