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Compound Detail

CHEMBL188528

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Oc1ccc(-c2nc3cc(O)cc(Br)c3o2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL188528
Phase Preclinical
Structure Type MOL
InChI Key BAAILVWEAXFTSF-UHFFFAOYSA-N
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

306.1
MW (Da)
3.67
ALogP
4
HBA
2
HBD
66.5
PSA (Ų)
0.72
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 C13H8BrNO3
MW 306.12
Aromatic Rings 3
Heavy Atoms 18
NP-Likeness -0.19

Activity Summary

IC50 9 meas. best 8.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor beta
CHEMBL3021
 IC50 8.92 8.92 1.2 1
Estrogen receptor beta
CHEMBL242
 IC50 8.85 8.75 1.4 3
Estrogen receptor beta
CHEMBL2995
 IC50 8.77 8.77 1.7 1
Estrogen receptor
CHEMBL2724
 IC50 6.88 6.88 132.0 1
Estrogen receptor
CHEMBL3065
 IC50 6.88 6.88 132.0 1
Estrogen receptor
CHEMBL206
 IC50 6.81 6.81 155.0 1
Histone deacetylase 6
CHEMBL1865
 IC50 6.07 6.07 854.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor beta IC50 = 1.2 nM 8.92 Inhibition of [3H]17-beta-estradiol binding to rat ER beta expressed in Escheric... 15456246
Estrogen receptor beta IC50 = 1.4 nM 8.85 Binding affinity to ERbeta 17459530
Estrogen receptor beta IC50 = 1.7 nM 8.77 Inhibition of [3H]17-beta-estradiol binding to mouse ER beta expressed in Escher... 15456246
Estrogen receptor beta IC50 = 2.0 nM 8.7 Inhibitory concentration against human ER beta expressed in Escherichia coli was... 15456246
Estrogen receptor beta IC50 = 2.0 nM 8.7 Binding affinity to ERbeta 17459530
Estrogen receptor IC50 = 132.0 nM 6.88 Inhibition of [3H]17-beta-estradiol binding to rat ER alpha expressed in Escheri... 15456246
Estrogen receptor IC50 = 132.0 nM 6.88 Inhibition of [3H]17-beta-estradiol binding to mouse ER alpha expressed in Esche... 15456246
Estrogen receptor IC50 = 155.0 nM 6.81 Inhibitory concentration against human ER alpha expressed in Escherichia coli wa... 15456246
Histone deacetylase 6 IC50 = 854.0 nM 6.07 Determination of IC50 values for inhibition of enzymatic assay of human HDAC6 wi... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4689842 HEK-293T 10
15456246 10.1021/jm049719y Rattus norvegicus 8
- 10.6019/CHEMBL4689842 U2OS 7
15456246 10.1021/jm049719y Estrogen receptor 6
- 10.6019/CHEMBL4689842 Fibroblast 5
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
- 10.6019/CHEMBL4808148 Histone deacetylase 6 4
15456246 10.1021/jm049719y Estrogen receptor beta 3
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
17459530 10.1016/j.ejmech.2007.03.002 Estrogen receptor beta 2
30144697 10.1016/j.ejmech.2018.08.006 Unchecked 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
15456246 10.1021/jm049719y Mus musculus 1
- 10.6019/CHEMBL5060014 Tyrosine-protein kinase ABL1 1
- 10.6019/CHEMBL5060014 Aurora kinase A 1
- 10.6019/CHEMBL5060014 Bromodomain-containing protein 4 1
- 10.6019/CHEMBL5060014 Peregrin 1
- 10.6019/CHEMBL5060014 Cyclin-dependent kinase 2 1
- 10.6019/CHEMBL5060014 Casein kinase I isoform delta 1
- 10.6019/CHEMBL5060014 Fibroblast growth factor receptor 3 1

Data from ChEMBL 36 via Core Engine