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

CHEMBL5219536

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
COc1cccc2ccc(-c3cc(-c4ccc5cccc(OC)c5c4O)c4cccc(OC)c4c3O)c(O)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5219536
Phase Preclinical
Structure Type MOL
InChI Key QNSPJOAEPRYOBU-UHFFFAOYSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

518.6
MW (Da)
7.62
ALogP
6
HBA
3
HBD
88.4
PSA (Ų)
0.22
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C33H26O6
MW 518.57
Aromatic Rings 6
Heavy Atoms 39
NP-Likeness 0.53

Activity Summary

EC50 5 meas. best 4.51
Ki 3 meas. best 5.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 Ki 5.03 5.03 9400.0 1
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 Ki 4.73 4.73 18800.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 Ki 4.72 4.72 19100.0 1
Mesenchymal stem cells
CHEMBL5058627
 EC50 4.51 4.51 30800.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 4.29 4.29 50800.0 1
Retinoic acid receptor RXR-alpha
CHEMBL2061
 EC50 4.28 4.28 52900.0 1
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 EC50 4.27 4.27 53900.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 4.24 4.24 58200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor alpha Ki = 9400.0 nM 5.03 Binding affinity to PPARalpha (unknown origin) assessed as inhibition constant b... 36475432
Peroxisome proliferator-activated receptor delta Ki = 18800.0 nM 4.73 Binding affinity to PPARdelta (unknown origin) assessed as inhibition constant b... 36475432
Peroxisome proliferator-activated receptor gamma Ki = 19100.0 nM 4.72 Binding affinity to PPARgamma (unknown origin) assessed as inhibition constant b... 36475432
Mesenchymal stem cells EC50 = 30800.0 nM 4.51 Induction of adipogenesis in differentiated human BMMSC cells assessed as fold i... 36475432
Peroxisome proliferator-activated receptor gamma EC50 = 50800.0 nM 4.29 Partial agonist activity at PPARgamma (unknown origin) assessed as increase in f... 36475432
Retinoic acid receptor RXR-alpha EC50 = 52900.0 nM 4.28 Agonist activity at RXRalpha-LBD (unknown origin) assessed as transactivation by... 36475432
Peroxisome proliferator-activated receptor delta EC50 = 53900.0 nM 4.27 Partial agonist activity at PPARdelta (unknown origin) assessed as increase in f... 36475432
Peroxisome proliferator-activated receptor alpha EC50 = 58200.0 nM 4.24 Partial agonist activity at PPARalpha (unknown origin) assessed as increase in P... 36475432

Literature References

PubMed DOI Target Context # Activities
36475432 10.1021/acs.jnatprod.2c00791 Peroxisome proliferator-activated receptor gamma 7
36475432 10.1021/acs.jnatprod.2c00791 Peroxisome proliferator-activated receptor alpha 4
36475432 10.1021/acs.jnatprod.2c00791 Peroxisome proliferator-activated receptor delta 4
36475432 10.1021/acs.jnatprod.2c00791 Mesenchymal stem cells 3
36475432 10.1021/acs.jnatprod.2c00791 Retinoic acid receptor RXR-alpha 2
36475432 10.1021/acs.jnatprod.2c00791 Estrogen receptor 1
36475432 10.1021/acs.jnatprod.2c00791 Estrogen receptor beta 1
36475432 10.1021/acs.jnatprod.2c00791 Glucocorticoid receptor 1
36475432 10.1021/acs.jnatprod.2c00791 Retinoic acid receptor RXR-beta 1
36475432 10.1021/acs.jnatprod.2c00791 Bile acid receptor 1

Data from ChEMBL 36 via Core Engine