Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL539927

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Oc1ccc([C@@H]2Sc3cc(O)ccc3O[C@@H]2c2ccc(OCCN3CCCCC3)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL539927
Phase Preclinical
Structure Type MOL
InChI Key TWZNCTCQAGRUGQ-SXOMAYOGSA-N
2
Targets
16
Activities
1
Assay Types
6
PK Parameters
5
Publications
0
Known Names

Molecular Properties

463.6
MW (Da)
5.93
ALogP
6
HBA
2
HBD
62.2
PSA (Ų)
0.47
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C27H29NO4S
MW 463.60
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.13

Activity Summary

IC50 16 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor
CHEMBL206
 IC50 8.52 7.6613 3.0 8
Estrogen receptor beta
CHEMBL242
 IC50 7.28 6.4825 52.0 8

Pharmacokinetic Data

Parameter Value Units Species
CL 5.0 mL.min-1.kg-1 Rattus norvegicus
CL 31.0 mL.min-1.kg-1 Rattus norvegicus
F 31.0 % Rattus norvegicus
F 10.0 % Rattus norvegicus
T1/2 3.8 hr Rattus norvegicus
T1/2 1.6 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor IC50 = 3.0 nM 8.52 Binding affinity towards human recombinant Estrogen receptor alpha was determine... 15084115
Estrogen receptor IC50 = 3.0 nM 8.52 Displacement of [3H]17-beta-estradiol from full length human estrogen receptor a... 15125925
Estrogen receptor IC50 = 9.6 nM 8.02 Potency in cellular transactivation assay utilizing HEK293 cells stably co-trans... 15125925
Estrogen receptor IC50 = 17.0 nM 7.77 Binding affinity towards human recombinant Estrogen receptor alpha was determine... 15084115
Estrogen receptor IC50 = 23.0 nM 7.64 Binding affinity towards human recombinant Estrogen receptor alpha was determine... 15084115
Estrogen receptor IC50 = 23.0 nM 7.64 Displacement of [3H]17-beta-estradiol from full length human estrogen receptor a... 15125925
Estrogen receptor beta IC50 = 52.0 nM 7.28 Potency in cellular transactivation assay utilizing HEK293 cells stably co-trans... 15125925
Estrogen receptor beta IC50 = 143.0 nM 6.84 Binding affinity towards human recombinant Estrogen receptor beta was determined 15084115
Estrogen receptor beta IC50 = 143.0 nM 6.84 Displacement of [3H]17-beta-estradiol from full length human estrogen receptor b... 15125925
Estrogen receptor IC50 = 188.0 nM 6.73 In vitro binding affinity for Estrogen receptor alpha in HEK293 cells 15084115
Estrogen receptor beta IC50 = 276.0 nM 6.56 Binding affinity towards human recombinant Estrogen receptor beta was determined 15084115
Estrogen receptor beta IC50 = 287.0 nM 6.54 Binding affinity towards human recombinant Estrogen receptor beta was determined 15084115
Estrogen receptor beta IC50 = 287.0 nM 6.54 Displacement of [3H]17-beta-estradiol from full length human estrogen receptor b... 15125925
Estrogen receptor IC50 = 353.0 nM 6.45 In vitro binding affinity for Estrogen receptor alpha in HEK293 cells 15084115
Estrogen receptor beta IC50 = 1404.0 nM 5.85 In vitro binding affinity for Estrogen receptor beta in HEK293 cells 15084115
Estrogen receptor beta IC50 = 3876.0 nM 5.41 In vitro binding affinity for Estrogen receptor beta in HEK293 cells 15084115

Literature References

PubMed DOI Target Context # Activities
15084115 10.1021/jm034243o Estrogen receptor 9
15125925 10.1016/j.bmcl.2004.03.074 Estrogen receptor 7
15125925 10.1016/j.bmcl.2004.03.074 Rattus norvegicus 6
15084115 10.1021/jm034243o Estrogen receptor beta 5
15125925 10.1016/j.bmcl.2004.03.074 Estrogen receptor beta 3

Data from ChEMBL 36 via Core Engine