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Compound Detail

CHEMBL44426

PIPENDOXIFENE
🧪 Phase II
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🧪 Phase II
Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCC3)cc2)c2ccc(O)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL44426
Name PIPENDOXIFENE
Phase Phase II
Structure Type MOL
InChI Key JICOGKJOQXTAIP-UHFFFAOYSA-N

Known Names

Era-923 Pipendoxifene Pipendoxifeno
4
Targets
10
Activities
2
Assay Types
1
PK Parameters
9
Publications
3
Known Names
1
Indications

Molecular Properties

456.6
MW (Da)
5.94
ALogP
5
HBA
2
HBD
57.9
PSA (Ų)
0.36
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Flags

Natural Product
USAN Stem -ifene

Extended Properties

Molecular Formula C29H32N2O3
MW 456.59
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -0.67

Indications

Breast Neoplasms

Activity Summary

IC50 9 meas. best 9.22
EC50 1 meas. best 10.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor
CHEMBL206
 EC50 10.0 10.0 0.1 1
Unchecked
CHEMBL612545
 IC50 9.22 9.22 0.6 1
Estrogen receptor
CHEMBL206
 IC50 8.82 7.5917 1.5 6
Estrogen receptor beta
CHEMBL242
 IC50 7.4 7.4 40.0 1
MCF7
CHEMBL387
 IC50 6.4 6.4 400.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 7000.0 ng.hr.mL-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor EC50 = 0.1 nM 10.0 Induction of estrogen receptor-alpha degradation in human MCF7 cells after 4 hrs... 25879485
Unchecked IC50 = 0.6 nM 9.22 Antagonist activity at estrogen receptor in human MCF7 cells assessed as inhibit... 25879485
Estrogen receptor IC50 = 1.5 nM 8.82 In vitro antagonist effect on estrogen receptor alpha transcriptional activation... 11356100
Estrogen receptor IC50 = 14.0 nM 7.85 In vitro inhibition of [3H]17-beta-estradiol binding to human estrogen receptor ... 11356100
Estrogen receptor beta IC50 = 40.0 nM 7.4 In vitro inhibitory concentration against [3H]17-beta-estradiol binding to human... 11356100
Estrogen receptor IC50 = 60.0 nM 7.22 Binding Assay: The competition assay was performed in a 96-well plate (polystyre... -
Estrogen receptor IC50 = 60.0 nM 7.22 Binding Assay: The competition assay was performed in a 96-well plate (polystyre... -
Estrogen receptor IC50 = 60.0 nM 7.22 Binding Assay: The competition assay was performed in a 96-well plate (polystyre... -
Estrogen receptor IC50 = 60.0 nM 7.22 Binding Assay: The competition assay was performed in a 96-well plate (polystyre... -
MCF7 IC50 = 400.0 nM 6.4 Cytotoxicity against human MCF7 cells assessed as cell viability after 5 days by... 25879485

Literature References

PubMed DOI Target Context # Activities
25879485 10.1021/acs.jmedchem.5b00054 Estrogen receptor 4
- 10.6019/CHEMBL4651402 SARS-CoV-2 4
25879485 10.1021/acs.jmedchem.5b00054 MCF7 3
11356100 10.1021/jm010086m Estrogen receptor 2
- 10.6019/CHEMBL4651402 Vero C1008 2
11356100 10.1021/jm010086m Estrogen receptor beta 1
25879485 10.1021/acs.jmedchem.5b00054 Estrogen receptor beta 1
25879485 10.1021/acs.jmedchem.5b00054 Unchecked 1
25879485 10.1021/acs.jmedchem.5b00054 Mus musculus 1

Data from ChEMBL 36 via Core Engine