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Compound Detail

CHEMBL68055

ACOLBIFENE
🧪 Phase III
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🧪 Phase III
CC1=C(c2ccc(O)cc2)[C@H](c2ccc(OCCN3CCCCC3)cc2)Oc2cc(O)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL68055
Name ACOLBIFENE
Phase Phase III
Structure Type MOL
InChI Key DUYNJNWVGIWJRI-LJAQVGFWSA-N

Known Names

Acolbifene Acolbifeno Em-652 SCH-57068 SCH57068
1
Targets
8
Activities
2
Assay Types
1
PK Parameters
4
Publications
5
Known Names
1
Mechanisms

Molecular Properties

457.6
MW (Da)
6.03
ALogP
5
HBA
2
HBD
62.2
PSA (Ų)
0.47
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer
USAN Stem -ifene
USAN Year 2002

Extended Properties

Molecular Formula C29H31NO4
MW 457.57
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness 0.05

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Estrogen receptor modulator MODULATOR Estrogen receptor ✓ ✓

Activity Summary

Ki 6 meas. best 10.82
IC50 2 meas. best 9.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor
CHEMBL2093866
 Ki 10.82 10.31 0.0 6
Estrogen receptor
CHEMBL2093866
 IC50 9.85 9.555 0.1 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 90.0 ng.hr.mL-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor Ki = 0.015 nM 10.82 Apparent binding affinity against estradiol-stimulated T-47D cell proliferation 9216828
Estrogen receptor Ki = 0.042 nM 10.38 Apparent inhibition constant for estrogen receptor in Human uterine cytosol in 3... 9216828
Estrogen receptor Ki = 0.047 nM 10.33 Inhibition of estradiol binding to estrogen receptor in Human Breast cancer cyto... 9216828
Estrogen receptor Ki = 0.069 nM 10.16 Apparent inhibition constant for estrogen receptor in Human uterine cytosol in 2... 9216828
Estrogen receptor Ki = 0.076 nM 10.12 Apparent inhibition constant for estrogen receptor in Human Breast cancer cytoso... 9216828
Estrogen receptor Ki = 0.09 nM 10.05 Apparent binding affinity against estradiol-stimulated ZR-75-1-cell proliferatio... 9216828
Estrogen receptor IC50 = 0.14 nM 9.85 Inhibition of estradiol-stimulated T-47D cell proliferation. 9216828
Estrogen receptor IC50 = 0.55 nM 9.26 Inhibition of estradiol-stimulated ZR-75-1-cell proliferation 9216828

Literature References

PubMed DOI Target Context # Activities
9216828 10.1021/jm970095o Estrogen receptor 12
19772289 10.1021/jm900921c 3-keto-steroid reductase/17-beta-hydroxysteroid dehydrogenase 7 2
30086626 10.1021/acs.jmedchem.8b00921 Mus musculus 1
30086626 10.1021/acs.jmedchem.8b00921 Estrogen receptor 1

Data from ChEMBL 36 via Core Engine