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Compound Detail

CHEMBL196731

TRANS-4,4'-DIHYDROXYSTILBENE
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Oc1ccc(/C=C/c2ccc(O)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL196731
Name TRANS-4,4'-DIHYDROXYSTILBENE
Phase Preclinical
Structure Type MOL
InChI Key XLAIWHIOIFKLEO-OWOJBTEDSA-N
5
Targets
6
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

212.2
MW (Da)
3.27
ALogP
2
HBA
2
HBD
40.5
PSA (Ų)
0.75
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C14H12O2
MW 212.25
Aromatic Rings 2
Heavy Atoms 16
NP-Likeness 0.44

Activity Summary

IC50 4 meas. best 5.75
EC50 1 meas. best 4.96
Kd 1 meas. best 5.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Radical scavenging activity
CHEMBL613712
 IC50 5.75 5.75 1800.0 1
HL-60
CHEMBL383
 IC50 5.19 5.19 6500.0 1
Unchecked
CHEMBL612545
 Kd 5.04 5.04 9200.0 1
Transient receptor potential cation channel subfamily A member 1
CHEMBL5160
 EC50 4.96 4.96 11000.0 1
Transient receptor potential cation channel subfamily A member 1
CHEMBL5160
 IC50 4.6 4.6 25200.0 1
Androgen receptor
CHEMBL3072
 IC50 4.08 4.08 83176.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Radical scavenging activity IC50 = 1800.0 nM 5.75 Antioxidant activity assessed as DPPH radical scavenging activity by spectrophot... 21038854
HL-60 IC50 = 6500.0 nM 5.19 Cytotoxicity against human HL60 cells after 48 hrs by MTT assay 19251420
Unchecked Kd = 9200.0 nM 5.04 Binding affinity to amyloid beta (1 to 40) in APP/PS1 transgenic mouse brain by ... 21038854
Transient receptor potential cation channel subfamily A member 1 EC50 = 11000.0 nM 4.96 Agonist activity at rat TRPA1 expressed in HEK293 cells assessed as induction of... 26750258
Transient receptor potential cation channel subfamily A member 1 IC50 = 25200.0 nM 4.6 Antagonist activity at rat TRPA1 expressed in HEK293 cells assessed as inhibitio... 26750258
Androgen receptor IC50 = 83176.38 nM 4.08 Inhibitory concentration against recombinant rat androgen receptor expressed in ... 16134935

Literature References

PubMed DOI Target Context # Activities
- 10.1007/s00044-009-9236-2 No relevant target 6
27426305 10.1016/j.bmcl.2016.07.018 Thymocyte 4
27426305 10.1016/j.bmcl.2016.07.018 ADMET 4
19251420 10.1016/j.bmc.2009.02.014 Erythrocyte 3
19286283 10.1016/j.ejmech.2009.02.006 Unchecked 3
19286283 10.1016/j.ejmech.2009.02.006 Estrogen receptor beta 3
19286283 10.1016/j.ejmech.2009.02.006 Estrogen receptor 3
26750258 10.1016/j.bmcl.2015.12.065 Transient receptor potential cation channel subfamily A member 1 3
20106565 10.1016/j.ejmech.2009.12.076 Caco-2 2
21038854 10.1021/jm1006929 Unchecked 2
26402726 10.1016/j.ejmech.2015.09.014 ADMET 2
26750258 10.1016/j.bmcl.2015.12.065 Transient receptor potential cation channel subfamily V member 1 2
29191502 10.1016/j.bmc.2017.11.027 Prostaglandin G/H synthase 2 1
16134935 10.1021/jm050403f Androgen receptor 1
26402726 10.1016/j.ejmech.2015.09.014 HT-29 1
26402726 10.1016/j.ejmech.2015.09.014 MCF7 1
26402726 10.1016/j.ejmech.2015.09.014 HEK293 1
24135726 10.1016/j.bmcl.2013.09.073 PC-12 1
- 10.1007/s00044-009-9236-2 NON-PROTEIN TARGET 1
21038854 10.1021/jm1006929 Radical scavenging activity 1

Data from ChEMBL 36 via Core Engine