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Compound Detail

CHEMBL450613

ZERANOL
🧪 Phase II
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🧪 Phase II
C[C@H]1CCC[C@H](O)CCCCCc2cc(O)cc(O)c2C(=O)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL450613
Name ZERANOL
Phase Phase II
Structure Type MOL
InChI Key DWTTZBARDOXEAM-GXTWGEPZSA-N

Known Names

(-)-.alpha.-zearalanol MK-188 P-1496 Ralabol Ralgro THFES (HM) Zeranol
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
17
Publications
7
Known Names

Molecular Properties

322.4
MW (Da)
3.29
ALogP
5
HBA
3
HBD
87.0
PSA (Ų)
0.64
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Flags

Natural Product
USAN Year 1969

Extended Properties

Molecular Formula C18H26O5
MW 322.40
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness 1.48

Activity Summary

EC50 5 meas. best 7.62
IC50 3 meas. best 5.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor beta
CHEMBL242
 EC50 7.62 7.62 24.0 1
Heat shock protein HSP90
CHEMBL2095165
 IC50 5.58 5.065 2646.2 2
Nuclear receptor subfamily 1 group I member 2
CHEMBL3401
 EC50 5.4 4.8733 4000.0 3
Nuclear receptor subfamily 1 group I member 2
CHEMBL2146315
 EC50 4.42 4.42 38400.0 1
Vero
CHEMBL391
 IC50 4.3 4.3 50000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor beta EC50 = 24.0 nM 7.62 Agonist activity at ERbeta by fluorescence polarization assay 12828470
Heat shock protein HSP90 IC50 = 2646.2 nM 5.58 PUBCHEM_BIOASSAY: Tumor Hsp90 Inhibitors Dose Response Confirmation. (Class of a... -
Nuclear receptor subfamily 1 group I member 2 EC50 = 4000.0 nM 5.4 Competitive binding affinity to human PXR LBD (111 to 434) by TR-FRET assay 20966043
Nuclear receptor subfamily 1 group I member 2 EC50 = 23700.0 nM 4.62 Activation of human PXR expressed in human HepG2 (DPX-2) cells after 24 hrs by l... 20966043
Nuclear receptor subfamily 1 group I member 2 EC50 = 25100.0 nM 4.6 Activation of human PXR expressed in human HepG2 (DPX-2) cells assessed as induc... 20966043
Heat shock protein HSP90 IC50 = 27927.1 nM 4.55 PUBCHEM_BIOASSAY: Cell-based secondary assay for identifying Hsp90 inhibitors th... -
Nuclear receptor subfamily 1 group I member 2 EC50 = 38400.0 nM 4.42 Activation of rat PXR expressed in human HepG2 cells after 24 hrs by luciferase ... 20966043
Vero IC50 = 50000.0 nM 4.3 Cytotoxicity against African green monkey Vero cells assessed as reduction in ce... 27311894

Literature References

PubMed DOI Target Context # Activities
20966043 10.1124/dmd.110.035105 Nuclear receptor subfamily 1 group I member 2 8
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
27311894 10.1016/j.bmcl.2016.06.007 MCF7 2
27311894 10.1016/j.bmcl.2016.06.007 KB 2
21513293 10.1021/np200062x HT-29 1
27311894 10.1016/j.bmcl.2016.06.007 Vero 1
24708493 10.1021/jm500268j Estrogen receptor beta 1
24708493 10.1021/jm500268j Estrogen receptor 1
21513293 10.1021/np200062x MDA-MB-435 1
9888829 10.1021/jm980344o Rattus norvegicus 1
21513293 10.1021/np200062x SF-268 1
21513293 10.1021/np200062x NCI-H460 1
21513293 10.1021/np200062x MCF7 1
20020916 10.1080/15376510701857262 Phospholipidosis 1
16499313 10.1021/np058095b ADMET 1
12828470 10.1021/np020556v Estrogen receptor beta 1
12828470 10.1021/np020556v Human alphaherpesvirus 1 1

Data from ChEMBL 36 via Core Engine