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Compound Detail

CHEMBL4526356

ZB-716
Phase I
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Phase I
C[C@]12CC[C@@H]3c4ccc(B(O)O)cc4C[C@@H](CCCCCCCCC[S+]([O-])CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4526356
Name ZB-716
Phase Phase I
Structure Type MOL
InChI Key FIAYIYKWRBIBQG-GDWZZRAASA-N

Known Names

Fulvestrant-3-boronic acid Zb-716 Zb716
3
Targets
8
Activities
1
Assay Types
6
PK Parameters
6
Publications
3
Known Names
1
Indications

Molecular Properties

634.6
MW (Da)

Drug Information

Molecule Type Small molecule
Chirality Racemic

Extended Properties

Molecular Formula C32H48BF5O4S
MW 634.60

Indications

Breast Neoplasms

Activity Summary

IC50 8 meas. best 8.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 8.49 7.825 3.2 2
Estrogen receptor
CHEMBL206
 IC50 8.39 8.1975 4.1 4
T47D
CHEMBL614361
 IC50 8.21 7.82 6.1 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 2547.1 ng.hr.mL-1 Mus musculus
AUC 1451.82 ng.hr.mL-1 Rattus norvegicus
Cmax 267.57 nM Mus musculus
Cmax 249.13 nM Rattus norvegicus
T1/2 23.5 hr Mus musculus
T1/2 17.03 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 3.2 nM 8.49 Antiproliferative activity against human MCF7 cells after 5 days by coulter coun... 27529700
Estrogen receptor IC50 = 4.1 nM 8.39 Selective estrogen receptor down regulator activity at ERalpha (unknown origin) 31288128
Estrogen receptor IC50 = 4.1 nM 8.39 Displacement of fluoromone ligand from recombinant ER-alpha (unknown origin) by ... 27529700
T47D IC50 = 6.1 nM 8.21 Antiproliferative activity against human T47D cells after 5 days by coulter coun... 27529700
Estrogen receptor IC50 = 7.8 nM 8.11 Downregulation of ER-alpha expression in human T47D cells measured after 5 days ... 27529700
Estrogen receptor IC50 = 12.7 nM 7.9 Downregulation of ER-alpha expression in human tamoxifen-resistant T47D cells ov... 27529700
T47D IC50 = 37.0 nM 7.43 Antiproliferative activity against human tamoxifen-resistant T47D cells over-exp... 27529700
MCF7 IC50 = 69.0 nM 7.16 Antiproliferative activity against human tamoxifen-resistant MCF7 cells after 5 ... 27529700

Literature References

PubMed DOI Target Context # Activities
27529700 10.1021/acs.jmedchem.6b00753 Estrogen receptor 11
27529700 10.1021/acs.jmedchem.6b00753 ADMET 3
37163948 10.1016/j.ejmech.2023.115422 ADMET 3
27529700 10.1021/acs.jmedchem.6b00753 MCF7 2
27529700 10.1021/acs.jmedchem.6b00753 T47D 2
31288128 10.1016/j.ejmech.2019.06.092 Estrogen receptor 1

Data from ChEMBL 36 via Core Engine