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Compound Detail

CHEMBL3342653

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CC1(C)CCC[C@]2(C)O[C@]3(/C=C/c4ccccc4Br)C=CC12OO3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3342653
Phase Preclinical
Structure Type MOL
InChI Key IOZLYFBBJWIRJG-PHRAKHJHSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

391.3
MW (Da)
5.41
ALogP
3
HBA
0
HBD
27.7
PSA (Ų)
0.50
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H23BrO3
MW 391.31
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness 1.11

Activity Summary

IC50 3 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
THP-1
CHEMBL614245
 IC50 7.0 7.0 100.0 1
MCF7
CHEMBL387
 IC50 5.89 5.89 1300.0 1
A549
CHEMBL392
 IC50 5.7 5.7 2000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
THP-1 IC50 = 100.0 nM 7.0 Cytotoxicity against human THP1 cells after 48 hrs by SRB assay 25259515
MCF7 IC50 = 1300.0 nM 5.89 Cytotoxicity against human MCF7 cells after 48 hrs by SRB assay 25259515
A549 IC50 = 2000.0 nM 5.7 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