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Compound Detail

CHEMBL2403356

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CCCC(CCC)(c1ccc(O)c(C)c1)c1ccc(O)c(C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2403356
Phase Preclinical
Structure Type MOL
InChI Key FVGZXPPPHOJKSK-UHFFFAOYSA-N
3
Targets
11
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

312.4
MW (Da)
5.60
ALogP
2
HBA
2
HBD
40.5
PSA (Ų)
0.73
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H28O2
MW 312.45
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 0.23

Activity Summary

IC50 10 meas. best 8.89
EC50 1 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor
CHEMBL206
 IC50 8.89 8.3825 1.3 8
Estrogen receptor
CHEMBL206
 EC50 8.0 8.0 10.0 1
Estrogen receptor beta
CHEMBL242
 IC50 6.85 6.85 140.0 1
Androgen receptor
CHEMBL1871
 IC50 4.6 4.6 25000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor IC50 = 1.3 nM 8.89 Binding affinity to GST-tagged human ER alpha ligand-binding domain by TR-FRET a... 30940565
Estrogen receptor IC50 = 2.22 nM 8.65 Antagonist activity at CMX-GAL4N fused human ERalpha expressed in HEK293 cells a... 28400239
Estrogen receptor IC50 = 4.9 nM 8.31 Antagonist activity at human Gal4-ERalpha assessed as inhibition of 17beta-estra... 23768907
Estrogen receptor IC50 = 4.92 nM 8.31 Antagonist activity at human Gal4-fused ER-alpha expressed in HEK293 cells asses... 24630694
Estrogen receptor IC50 = 4.9 nM 8.31 Antagonist activity at ERalpha (unknown origin) expressed in human MCF7 cells as... 29525335
Estrogen receptor IC50 = 4.9 nM 8.31 Antagonist activity at FLAG-tagged ERalpha (unknown origin) expressed in HEK293 ... 30940565
Estrogen receptor IC50 = 7.3 nM 8.14 Displacement of Fluormone ES2 Green from full-length untagged human ERalpha expr... 30108709
Estrogen receptor IC50 = 7.3 nM 8.14 Displacement of Fluormone ES2 from full length recombinant human untagged ERalph... 29525335
Estrogen receptor EC50 = 10.0 nM 8.0 Selective estrogen receptor down-regulator activity at FLAG-tagged ERalpha (unkn... 30940565
Estrogen receptor beta IC50 = 140.0 nM 6.85 Antagonist activity at human Gal4-ERbeta assessed as inhibition of 17beta-estrad... 23768907
Androgen receptor IC50 = 25000.0 nM 4.6 Antagonist activity at human pSG5-AR assessed as inhibition of dihydrotestostero... 23768907

Literature References

PubMed DOI Target Context # Activities
30940565 10.1016/j.bmc.2019.03.042 Estrogen receptor 7
30108709 10.1039/C6MD00553E Estrogen receptor 4
29525335 10.1016/j.bmc.2018.02.010 Estrogen receptor 3
23768907 10.1016/j.bmcl.2013.05.067 Unchecked 2
23768907 10.1016/j.bmcl.2013.05.067 Estrogen receptor beta 2
23768907 10.1016/j.bmcl.2013.05.067 Estrogen receptor 2
24630694 10.1016/j.bmc.2014.02.025 Estrogen receptor 2
23768907 10.1016/j.bmcl.2013.05.067 Androgen receptor 1
24630694 10.1016/j.bmc.2014.02.025 Estrogen receptor beta 1
28400239 10.1016/j.bmcl.2017.03.066 Estrogen receptor 1

Data from ChEMBL 36 via Core Engine