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Compound Detail

CHEMBL85675

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CCN(CC)CCOc1ccc(/C(=C(/Br)c2ccccc2)c2ccc(O)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL85675
Phase Preclinical
Structure Type MOL
InChI Key DEEWXNZAAGBXOF-OCEACIFDSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

466.4
MW (Da)
6.42
ALogP
3
HBA
1
HBD
32.7
PSA (Ų)
0.37
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H28BrNO2
MW 466.42
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.46

Activity Summary

Kd 1 meas. best 9.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 Kd 9.44 9.44 0.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 Kd = 0.36 nM 9.44 Compound was tested for binding affinity against nuclear ER in MCF-7 cell extrac... 3783610

Literature References

PubMed DOI Target Context # Activities
3783610 10.1021/jm00162a014 MCF7 1

Data from ChEMBL 36 via Core Engine