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Compound Detail

CHEMBL46740

BAZEDOXIFENE
💊 Approved Drug
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💊 Approved Drug
Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2ccc(O)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL46740
Name BAZEDOXIFENE
Phase Approved
Structure Type MOL
InChI Key UCJGJABZCDBEDK-UHFFFAOYSA-N
Therapeutic ✓ Yes

Known Names

Bazedoxifene Bazedoxifene component of ak r215 Bazedoxifene component of ak-r215 Bazedoxifeno
13
Targets
27
Activities
1
Assay Types
15
PK Parameters
20
Publications
4
Known Names
5
Indications

Molecular Properties

470.6
MW (Da)
6.33
ALogP
5
HBA
2
HBD
57.9
PSA (Ų)
0.33
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
First Approval 2009
Availability Prescription
Chirality Achiral

Routes of Administration

Oral

Flags

Natural Product
USAN Stem -ifene
USAN Year 2002

Extended Properties

Molecular Formula C30H34N2O3
MW 470.61
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -0.65

Indications

Menopause Osteoporosis Breast Neoplasms Carcinoma, Intraductal, Noninfiltrating Osteoporosis, Postmenopausal

ATC Classification

G03XC02
bazedoxifene
Level 1: GENITO URINARY SYSTEM AND SEX HORMONES
Level 2: SEX HORMONES AND MODULATORS OF THE GENITAL SYSTEM

Activity Summary

IC50 27 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 9.4 7.27 0.4 2
Estrogen receptor
CHEMBL206
 IC50 9.22 7.3125 0.6 8
Estrogen receptor beta
CHEMBL242
 IC50 8.42 7.4967 3.8 3
Zaire ebolavirus
CHEMBL4513181
 IC50 5.65 5.65 2240.0 1
MDA-MB-468
CHEMBL614335
 IC50 5.5 5.5 3140.0 1
SARS-CoV-2
CHEMBL4303835
 IC50 5.46 5.46 3440.0 1
Unchecked
CHEMBL612545
 IC50 5.46 5.105 3430.0 2
Marburgvirus
CHEMBL4296577
 IC50 5.42 5.42 3830.0 1
MH60
CHEMBL614350
 IC50 5.42 5.42 3800.0 1
MDA-MB-231
CHEMBL400
 IC50 5.17 5.15 6730.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.01 4.805 9700.0 2
T47D
CHEMBL614361
 IC50 4.85 4.815 14230.0 2
HEK293
CHEMBL614818
 IC50 4.42 4.42 38480.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 71.0 ng.hr.mL-1 Rattus norvegicus
CL 17.78 uL.min-1.(10^6cells)-1 Homo sapiens
CL 35.48 uL.min-1.(10^6cells)-1 Rattus norvegicus
CL 38.02 mL.min-1.g-1 Homo sapiens
CL - mL.min-1.kg-1 Homo sapiens
CL 4.7 mL.min-1.g-1 Homo sapiens
CL 6.7 mL.min-1.kg-1 Homo sapiens
CL 29.4 mL.min-1.g-1 Homo sapiens
CL 166.0 mL.min-1.g-1 Homo sapiens
CL 437.0 mL.min-1.g-1 Homo sapiens
F 6.2 % Homo sapiens
Fu 0.16 - Homo sapiens
Fu 0.38 - Homo sapiens
Tmax 2.5 hr Homo sapiens
Vd 14.7 L.kg-1 Rattus norvegicus

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 breast cancer MCF7 cell line in presenc... 16203138
Estrogen receptor IC50 = 0.6 nM 9.22 Inhibition of binding to recombinant human ERalpha by scintillation proximity as... 16203138
Estrogen receptor IC50 = 3.7 nM 8.43 In vitro antagonist effect on estrogen receptor alpha transcriptional activation... 11356100
Estrogen receptor beta IC50 = 3.8 nM 8.42 Inhibition of binding to recombinant human ERbeta by scintillation proximity ass... 16203138
Estrogen receptor IC50 = 23.0 nM 7.64 In vitro inhibition of [3H]17-beta-estradiol binding to human estrogen receptor ... 11356100
Estrogen receptor IC50 = 23.0 nM 7.64 Displacement of [3H]17 beta estradiol from human ERalpha by radioligand binding ... 37467618
Estrogen receptor IC50 = 50.0 nM 7.3 Binding Assay: The competition assay was performed in a 96-well plate (polystyre... -
Estrogen receptor IC50 = 50.0 nM 7.3 Binding Assay: The competition assay was performed in a 96-well plate (polystyre... -
Estrogen receptor beta IC50 = 85.0 nM 7.07 In vitro inhibitory concentration against [3H]17-beta-estradiol binding to human... 11356100
Estrogen receptor beta IC50 = 99.0 nM 7.0 Displacement of [3H]17 beta estradiol from human ERbeta by radioligand binding a... 37467618
Estrogen receptor IC50 = 339.2 nM 6.47 Displacement of fluorochrome-tagged estrogen from human recombinant estrogen rec... 38665833
Zaire ebolavirus IC50 = 2240.0 nM 5.65 Antiviral activity against pseudotyped Ebola virus - Mayinga, Zaire infected in ... 32886512
MDA-MB-468 IC50 = 3140.0 nM 5.5 Anticancer activity against human MDA-MB-468 cells assessed as cell growth inhib... 33650861
Unchecked IC50 = 3430.0 nM 5.46 Inhibition of Ebolavirus glycoprotein/matrix protein VP40 entry in human HeLa ce... 29624387
SARS-CoV-2 IC50 = 3440.0 nM 5.46 Antiviral activity against SARS-CoV-2 (viral titer) measured by plaque assay in ... -
Marburgvirus IC50 = 3830.0 nM 5.42 Antiviral activity against pseudotyped Marburgvirus-Musoke infected in human A54... 32886512
MH60 IC50 = 3800.0 nM 5.42 Cytotoxicity in mouse MH60 cells assessed as inhibition of recombinant human IL-... 36971365
MDA-MB-231 IC50 = 6730.0 nM 5.17 Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... 38665833
MCF7 IC50 = 7310.0 nM 5.14 Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... 38665833
MDA-MB-231 IC50 = 7450.0 nM 5.13 Anticancer activity against human MDA-MB-231 cells assessed as cell growth inhib... 33650861

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4689842 HEK-293T 345
- 10.6019/CHEMBL4689842 Fibroblast 345
- 10.6019/CHEMBL4689842 U2OS 342
22685216 10.1124/dmd.112.045476 ADMET 6
22685216 10.1124/dmd.112.045476 Homo sapiens 5
26789657 10.1021/acs.jmedchem.5b01696 Delta(24)-sterol reductase 4
26789657 10.1021/acs.jmedchem.5b01696 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase 4
37468498 10.1038/s41467-023-40064-9 Alpha-1A adrenergic receptor 3
- 10.6019/CHEMBL4808148 Histone deacetylase 6 3
34812616 10.1021/acs.jmedchem.1c01547 Unchecked 3
- 10.6019/CHEMBL3301361 ADMET 3
38516587 10.1039/d3md00677h ADMET 3
37468498 10.1038/s41467-023-40064-9 5-hydroxytryptamine receptor 2B 3
24456369 10.1021/jm401144z IL6Ralpha/GP130 2
22685216 10.1124/dmd.112.045476 NON-PROTEIN TARGET 2
24456369 10.1021/jm401144z NON-PROTEIN TARGET 2
16203138 10.1016/j.bmcl.2005.08.084 Rattus norvegicus 2
37468498 10.1038/s41467-023-40064-9 Estrogen receptor 2
16203138 10.1016/j.bmcl.2005.08.084 Estrogen receptor 2
37468498 10.1038/s41467-023-40064-9 Peroxisome proliferator-activated receptor gamma 2

Data from ChEMBL 36 via Core Engine