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Compound Detail

CHEMBL4078577

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

Basic Information

ChEMBL ID CHEMBL4078577
Phase Preclinical
Structure Type MOL
InChI Key SKSODJFNGKPVOB-BFPMNZARSA-N
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

443.6
MW (Da)
5.16
ALogP
3
HBA
3
HBD
69.6
PSA (Ų)
0.41
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H33NO3
MW 443.59
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness 0.16

Activity Summary

IC50 5 meas. best 9.28
Ki 1 meas. best 9.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor
CHEMBL206
 Ki 9.37 9.37 0.4 1
Estrogen receptor
CHEMBL206
 IC50 9.28 7.795 0.5 4
MCF7
CHEMBL387
 IC50 8.72 8.72 1.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor Ki = 0.43 nM 9.37 Displacement of [3H]estradiol from full-length human ERalpha receptor by scintil... 28657320
Estrogen receptor IC50 = 0.53 nM 9.28 Downregulation of human ERalpha in human MCF-7 cells after 24 hrs by in-cell Wes... 28657320
MCF7 IC50 = 1.9 nM 8.72 Antiproliferative activity against ER-positive human MCF7 cells after 6 days by ... 28657320
Estrogen receptor IC50 = 50.0 nM 7.3 Downregulation of ERalpha in human MCF-7 cells assessed as reduction of estradio... 28657320
Estrogen receptor IC50 = 50.0 nM 7.3 Downregulation of ERalpha in human MCF-7 cells assessed as reduction of estradio... 28657320
Estrogen receptor IC50 = 50.0 nM 7.3 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 9
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