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Compound Detail

CHEMBL3322944

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COc1cc(C(c2ccc(O)c(OC)c2)[C@@H](C)[C@H](C)CO)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3322944
Phase Preclinical
Structure Type MOL
InChI Key BVFKMONTRIVXBO-OLZOCXBDSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

346.4
MW (Da)
3.51
ALogP
5
HBA
3
HBD
79.2
PSA (Ų)
0.71
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H26O5
MW 346.42
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 0.93

Activity Summary

IC50 1 meas. best 5.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.2 5.2 6363.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 6363.0 nM 5.2 Antiproliferative activity against human PC3 cells after 72 hrs by MTT assay 27214307

Literature References

PubMed DOI Target Context # Activities
25124113 10.1016/j.bmcl.2014.07.033 HeLa 2
25124113 10.1016/j.bmcl.2014.07.033 NON-PROTEIN TARGET 2
27214307 10.1021/acs.jnatprod.5b00988 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine