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Compound Detail

CHEMBL186513

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N#Cc1cc(O)cc2nc(-c3ccc(O)cc3)oc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL186513
Phase Preclinical
Structure Type MOL
InChI Key PCWJJXZGAQSUKE-UHFFFAOYSA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

252.2
MW (Da)
2.78
ALogP
5
HBA
2
HBD
90.3
PSA (Ų)
0.69
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 C14H8N2O3
MW 252.23
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness -0.47

Activity Summary

IC50 7 meas. best 8.4
EC50 1 meas. best 8.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor beta
CHEMBL3021
 IC50 8.4 8.4 4.0 1
Estrogen receptor beta
CHEMBL2995
 IC50 8.37 8.37 4.3 1
Estrogen receptor beta
CHEMBL242
 EC50 8.26 8.26 5.5 1
Estrogen receptor beta
CHEMBL242
 IC50 8.22 8.22 6.0 2
Estrogen receptor
CHEMBL2724
 IC50 6.44 6.44 362.0 1
Estrogen receptor
CHEMBL206
 IC50 6.39 6.39 411.0 1
Estrogen receptor
CHEMBL3065
 IC50 6.37 6.37 423.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor beta IC50 = 4.0 nM 8.4 Inhibition of [3H]17-beta-estradiol binding to rat ER beta expressed in Escheric... 15456246
Estrogen receptor beta IC50 = 4.3 nM 8.37 Inhibition of [3H]17-beta-estradiol binding to mouse ER beta expressed in Escher... 15456246
Estrogen receptor beta EC50 = 5.5 nM 8.26 Displacement of [3H]-17beta-E2 from human ERbeta LBD by solid phase competitive ... 32912438
Estrogen receptor beta IC50 = 6.0 nM 8.22 Inhibitory concentration against human ER beta expressed in Escherichia coli was... 15456246
Estrogen receptor beta IC50 = 6.0 nM 8.22 Binding affinity to ERbeta 17459530
Estrogen receptor IC50 = 362.0 nM 6.44 Inhibition of [3H]17-beta-estradiol binding to rat ER alpha expressed in Escheri... 15456246
Estrogen receptor IC50 = 411.0 nM 6.39 Inhibitory concentration against human ER alpha expressed in Escherichia coli wa... 15456246
Estrogen receptor IC50 = 423.0 nM 6.37 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 Rattus norvegicus 4
15456246 10.1021/jm049719y Estrogen receptor beta 3
17459530 10.1016/j.ejmech.2007.03.002 Estrogen receptor beta 1
- 10.6019/CHEMBL3301361 No relevant target 1
30144697 10.1016/j.ejmech.2018.08.006 Unchecked 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