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Compound Detail

CHEMBL187392

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Oc1ccc(-c2nc3cc(O)ccc3o2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL187392
Phase Preclinical
Structure Type MOL
InChI Key DPAMLAKLEWYMGF-UHFFFAOYSA-N
6
Targets
9
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

227.2
MW (Da)
2.91
ALogP
4
HBA
2
HBD
66.5
PSA (Ų)
0.67
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H9NO3
MW 227.22
Aromatic Rings 3
Heavy Atoms 17
NP-Likeness -0.53

Activity Summary

IC50 8 meas. best 8.66
EC50 1 meas. best 7.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor beta
CHEMBL3021
 IC50 8.66 8.66 2.2 1
Estrogen receptor beta
CHEMBL242
 IC50 8.22 7.6133 6.0 3
Estrogen receptor beta
CHEMBL2995
 IC50 8.0 8.0 9.9 1
Estrogen receptor beta
CHEMBL242
 EC50 7.33 7.33 46.7 1
Estrogen receptor
CHEMBL206
 IC50 5.91 5.91 1227.0 1
Estrogen receptor
CHEMBL2724
 IC50 5.89 5.89 1295.0 1
Estrogen receptor
CHEMBL3065
 IC50 5.79 5.79 1629.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor beta IC50 = 2.2 nM 8.66 Inhibition of [3H]17-beta-estradiol binding to rat ER beta expressed in Escheric... 15456246
Estrogen receptor beta IC50 = 6.0 nM 8.22 Binding affinity to ERbeta 17459530
Estrogen receptor beta IC50 = 9.9 nM 8.0 Inhibition of [3H]17-beta-estradiol binding to mouse ER beta expressed in Escher... 15456246
Estrogen receptor beta EC50 = 46.7 nM 7.33 Displacement of [3H]-17beta-E2 from human ERbeta LBD by solid phase competitive ... 32912438
Estrogen receptor beta IC50 = 49.0 nM 7.31 Inhibitory concentration against human ER beta expressed in Escherichia coli was... 15456246
Estrogen receptor beta IC50 = 49.0 nM 7.31 Binding affinity to ERbeta 17459530
Estrogen receptor IC50 = 1227.0 nM 5.91 Inhibitory concentration against human ER alpha expressed in Escherichia coli wa... 15456246
Estrogen receptor IC50 = 1295.0 nM 5.89 Inhibition of [3H]17-beta-estradiol binding to rat ER alpha expressed in Escheri... 15456246
Estrogen receptor IC50 = 1629.0 nM 5.79 Inhibition of [3H]17-beta-estradiol binding to mouse ER alpha expressed in Esche... 15456246

Literature References

PubMed DOI Target Context # Activities
15456246 10.1021/jm049719y Estrogen receptor 6
15456246 10.1021/jm049719y Estrogen receptor beta 3
17459530 10.1016/j.ejmech.2007.03.002 Estrogen receptor beta 2
15456246 10.1021/jm049719y Mus musculus 1
- 10.6019/CHEMBL3301361 No relevant target 1
32912438 10.1016/j.bmc.2020.115670 Estrogen receptor beta 1
32912438 10.1016/j.bmc.2020.115670 Unchecked 1

Data from ChEMBL 36 via Core Engine