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Compound Detail

CHEMBL4454014

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CC1=C(c2ccc(F)cc2)C(c2ccc(OCCN3CC(CF)C3)cc2)Oc2ccc(O)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4454014
Phase Preclinical
Structure Type MOL
InChI Key WRUDSRGEWFOPJJ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

463.5
MW (Da)
5.88
ALogP
4
HBA
1
HBD
41.9
PSA (Ų)
0.48
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H27F2NO3
MW 463.52
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.26

Activity Summary

IC50 2 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor
CHEMBL206
 IC50 9.4 9.4 0.4 1
MCF7
CHEMBL387
 IC50 9.4 9.4 0.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 0.4 nM 9.4 Antiproliferative activity against human MCF7 cells after 5 days by CellTiter-Gl... 30655946
Estrogen receptor IC50 = 0.4 nM 9.4 Induction of ERalpha degradation in human MCF7 cells assessed as decrease in ERa... 30655946

Literature References

PubMed DOI Target Context # Activities
30655946 10.1021/acsmedchemlett.8b00414 Estrogen receptor 2
30655946 10.1021/acsmedchemlett.8b00414 MCF7 1

Data from ChEMBL 36 via Core Engine