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Compound Detail

CHEMBL3342655

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COc1ccc(/C=C/[C@@]23C=CC4(OO2)C(C)(C)CCC[C@]4(C)O3)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3342655
Phase Preclinical
Structure Type MOL
InChI Key YZXDITLFNCRKOH-ORODUXAMSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

372.5
MW (Da)
4.67
ALogP
5
HBA
0
HBD
46.1
PSA (Ų)
0.57
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 C22H28O5
MW 372.46
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness 1.30

Activity Summary

IC50 3 meas. best 5.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.0 5.0 10000.0 1
THP-1
CHEMBL614245
 IC50 4.96 4.96 11000.0 1
A549
CHEMBL392
 IC50 4.92 4.92 12000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 10000.0 nM 5.0 Cytotoxicity against human MCF7 cells after 48 hrs by SRB assay 25259515
THP-1 IC50 = 11000.0 nM 4.96 Cytotoxicity against human THP1 cells after 48 hrs by SRB assay 25259515
A549 IC50 = 12000.0 nM 4.92 Cytotoxicity against human A549 cells after 48 hrs by SRB assay 25259515

Literature References

PubMed DOI Target Context # Activities
25259515 10.1016/j.ejmech.2014.09.049 A549 7
25259515 10.1016/j.ejmech.2014.09.049 THP-1 1
25259515 10.1016/j.ejmech.2014.09.049 NON-PROTEIN TARGET 1
25259515 10.1016/j.ejmech.2014.09.049 MCF7 1

Data from ChEMBL 36 via Core Engine