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Compound Detail

CHEMBL575075

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COc1cc(OC)cc(-c2coc3cc(O)ccc3c2=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL575075
Phase Preclinical
Structure Type MOL
InChI Key WSSNVJXVWRIBQI-UHFFFAOYSA-N
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

298.3
MW (Da)
3.18
ALogP
5
HBA
1
HBD
68.9
PSA (Ų)
0.80
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C17H14O5
MW 298.29
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness 0.69

Activity Summary

EC50 7 meas. best 4.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 EC50 4.76 4.76 17170.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 4.72 4.72 18860.0 3
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 4.61 4.61 24550.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor delta EC50 = 17170.0 nM 4.76 Agonist activity at human PPARdelta expressed in HEK293 cells cotransfected with... 23265844
Peroxisome proliferator-activated receptor gamma EC50 = 18860.0 nM 4.72 Agonist activity at human PPARgamma assessed as luciferase activity by transacti... 19807106
Peroxisome proliferator-activated receptor gamma EC50 = 18860.0 nM 4.72 Agonist activity at human PPARgamma expressed in HEK293 cells cotransfected with... 23265844
Peroxisome proliferator-activated receptor gamma EC50 = 18860.0 nM 4.72 Agonist activity at human PPARgamma assessed as induction of transactivation act... 26616289
Peroxisome proliferator-activated receptor alpha EC50 = 24550.0 nM 4.61 Agonist activity at human PPARalpha assessed as luciferase activity by transacti... 19807106
Peroxisome proliferator-activated receptor alpha EC50 = 24550.0 nM 4.61 Agonist activity at human PPARalpha expressed in HEK293 cells cotransfected with... 23265844
Peroxisome proliferator-activated receptor alpha EC50 = 24550.0 nM 4.61 Agonist activity at human PPARalpha assessed as induction of transactivation act... 26616289

Literature References

PubMed DOI Target Context # Activities
19807106 10.1021/jm900964r Peroxisome proliferator-activated receptor gamma 3
19807106 10.1021/jm900964r Peroxisome proliferator-activated receptor alpha 3
23265844 10.1016/j.bmc.2012.11.040 Peroxisome proliferator-activated receptor delta 3
19807106 10.1021/jm900964r HEK293 2
23265844 10.1016/j.bmc.2012.11.040 HEK293 1
23265844 10.1016/j.bmc.2012.11.040 Peroxisome proliferator-activated receptor gamma 1
23265844 10.1016/j.bmc.2012.11.040 Peroxisome proliferator-activated receptor alpha 1
26616289 10.1016/j.bmc.2015.11.013 Peroxisome proliferator-activated receptor gamma 1
26616289 10.1016/j.bmc.2015.11.013 Peroxisome proliferator-activated receptor alpha 1

Data from ChEMBL 36 via Core Engine