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Compound Detail

CHEMBL3342652

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COc1ccccc1/C=C/[C@@]12C=CC3(OO1)C(C)(C)CCC[C@]3(C)O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3342652
Phase Preclinical
Structure Type MOL
InChI Key IUSUYMZMYKCHJE-QXEOCHFYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

342.4
MW (Da)
4.66
ALogP
4
HBA
0
HBD
36.9
PSA (Ų)
0.59
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H26O4
MW 342.44
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness 1.21

Activity Summary

IC50 3 meas. best 5.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 5.19 5.19 6500.0 1
MCF7
CHEMBL387
 IC50 4.96 4.96 11000.0 1
THP-1
CHEMBL614245
 IC50 4.89 4.89 13000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 6500.0 nM 5.19 Cytotoxicity against human A549 cells after 48 hrs by SRB assay 25259515
MCF7 IC50 = 11000.0 nM 4.96 Cytotoxicity against human MCF7 cells after 48 hrs by SRB assay 25259515
THP-1 IC50 = 13000.0 nM 4.89 Cytotoxicity against human THP1 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