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Compound Detail

CHEMBL4083658

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O=C(O)/C=C/c1ccc(C(=C2C3CC4CC(C3)CC2C4)c2ccc(O)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4083658
Phase Preclinical
Structure Type MOL
InChI Key ABIIDXAYHQFYHP-OHZXJXDZSA-N
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

386.5
MW (Da)
5.75
ALogP
2
HBA
2
HBD
57.5
PSA (Ų)
0.66
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H26O3
MW 386.49
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 0.37

Activity Summary

IC50 5 meas. best 7.77
Ki 1 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor
CHEMBL206
 Ki 9.4 9.4 0.4 1
Estrogen receptor
CHEMBL206
 IC50 7.77 6.6675 17.0 4
MCF7
CHEMBL387
 IC50 7.51 7.51 31.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor Ki = 0.4 nM 9.4 Displacement of [3H]estradiol from full-length human ERalpha receptor by scintil... 28657320
Estrogen receptor IC50 = 17.0 nM 7.77 Downregulation of human ERalpha in human MCF-7 cells after 24 hrs by in-cell Wes... 28657320
MCF7 IC50 = 31.0 nM 7.51 Antiproliferative activity against ER-positive human MCF7 cells after 6 days by ... 28657320
Estrogen receptor IC50 = 500.0 nM 6.3 Downregulation of ERalpha in human MCF-7 cells assessed as reduction of estradio... 28657320
Estrogen receptor IC50 = 500.0 nM 6.3 Downregulation of ERalpha in human MCF-7 cells assessed as reduction of estradio... 28657320
Estrogen receptor IC50 = 500.0 nM 6.3 Downregulation of ERalpha in human MCF-7 cells assessed as reduction of estradio... 28657320

Literature References

PubMed DOI Target Context # Activities
28657320 10.1021/acs.jmedchem.7b00585 Estrogen receptor 10
28657320 10.1021/acs.jmedchem.7b00585 MCF7 2
28657320 10.1021/acs.jmedchem.7b00585 MDA-MB-231 1

Data from ChEMBL 36 via Core Engine