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Compound Detail

CHEMBL103650

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Oc1ccc2c(c1)CCN(c1ccccc1)C2c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL103650
Phase Preclinical
Structure Type MOL
InChI Key AGADFQNWGUDFRP-UHFFFAOYSA-N
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

319.4
MW (Da)
4.68
ALogP
2
HBA
1
HBD
23.5
PSA (Ų)
0.74
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H18FNO
MW 319.38
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.38

Activity Summary

IC50 4 meas. best 6.54
EC50 1 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 EC50 9.0 9.0 1.0 1
Estrogen receptor
CHEMBL206
 IC50 6.54 6.54 285.0 2
Estrogen receptor beta
CHEMBL242
 IC50 6.38 6.38 421.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 EC50 = 1.0 nM 9.0 Effective concentration against MCF-7 breast tumor cells using MCF-7 assay. 12825935
Estrogen receptor IC50 = 285.0 nM 6.54 Inhibitory concentration against estrogen receptor alpha using radioligand bindi... 12825935
Estrogen receptor IC50 = 285.0 nM 6.54 Inhibition of [3H]estradiol binding to human estrogen receptor alpha expressed i... 15658851
Estrogen receptor beta IC50 = 421.0 nM 6.38 Inhibitory concentration against estrogen receptor 2 using radioligand binding a... 12825935
Estrogen receptor beta IC50 = 421.0 nM 6.38 Inhibition of [3H]estradiol binding to human estrogen receptor beta expressed in... 15658851

Literature References

PubMed DOI Target Context # Activities
15658851 10.1021/jm040858p Estrogen receptor 4
12825935 10.1021/jm030086h MCF7 3
12825935 10.1021/jm030086h Estrogen receptor 2
12825935 10.1021/jm030086h Estrogen receptor beta 2
15658851 10.1021/jm040858p Estrogen receptor beta 2

Data from ChEMBL 36 via Core Engine