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Compound Detail

CHEMBL191275

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O=C(O)[C@H](Cc1ccccc1)Oc1ccc(-c2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL191275
Phase Preclinical
Structure Type MOL
InChI Key TZTPJJNNACUQQR-FQEVSTJZSA-N
3
Targets
16
Activities
1
Assay Types
3
PK Parameters
20
Publications
0
Known Names

Molecular Properties

318.4
MW (Da)
4.43
ALogP
2
HBA
1
HBD
46.5
PSA (Ų)
0.73
QED
0
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 C21H18O3
MW 318.37
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.06

Activity Summary

EC50 16 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor alpha
CHEMBL2128
 EC50 9.7 8.14 0.2 2
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 6.72 6.6429 190.0 7
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 6.32 6.28 480.0 7

Pharmacokinetic Data

Parameter Value Units Species
Ka 4.59 10'5/M Homo sapiens
Ka 3.7 10'5/M Homo sapiens
Ka 5.5 10'5/M Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor alpha EC50 = 0.2 nM 9.7 Effective concentration against murine PPARalpha in transactivation assay 16107150
Peroxisome proliferator-activated receptor alpha EC50 = 190.0 nM 6.72 Agonist activity at GAL4-tagged human PPARalpha ligand binding domain expressed ... 19775169
Peroxisome proliferator-activated receptor alpha EC50 = 190.0 nM 6.72 Transactivation of GAL4-fused human PPARalpha ligand binding domain expressed in... 23171045
Peroxisome proliferator-activated receptor alpha EC50 = 190.55 nM 6.72 Agonist activity at GAL4-fused PPARalpha (unknown origin) expressed in human Hep... 23502212
Peroxisome proliferator-activated receptor alpha EC50 = 190.0 nM 6.72 Transactivation of GAL4-tagged human PPARalpha LBD expressed in human HepG2 cell... 30199253
Peroxisome proliferator-activated receptor alpha EC50 = 220.0 nM 6.66 Agonist activity at human PPARalpha ligand binding domain expressed in human Hep... 19053776
Peroxisome proliferator-activated receptor alpha EC50 = 220.0 nM 6.66 Agonist activity at GAL4-DNA binding domain fused human PPARalpha ligand binding... 25497132
Peroxisome proliferator-activated receptor alpha EC50 = 260.0 nM 6.58 Agonist activity at mouse PPARalpha ligand binding domain expressed in human Hep... 19053776
Peroxisome proliferator-activated receptor gamma EC50 = 480.0 nM 6.32 Agonist activity at human PPARgamma ligand binding domain expressed in human Hep... 19053776
Peroxisome proliferator-activated receptor gamma EC50 = 480.0 nM 6.32 Agonist activity at GAL4-DNA binding domain fused human PPARgamma ligand binding... 25497132
Peroxisome proliferator-activated receptor alpha EC50 = 500.0 nM 6.3 Effective concentration against human PPARalpha expressed in HepG2 cells 16107150
Peroxisome proliferator-activated receptor gamma EC50 = 500.0 nM 6.3 Effective concentration against human PPARgamma expressed in HepG2 cells 16107150
Peroxisome proliferator-activated receptor gamma EC50 = 550.0 nM 6.26 Transactivation of GAL4-fused human PPARgamma ligand binding domain expressed in... 23171045
Peroxisome proliferator-activated receptor gamma EC50 = 550.0 nM 6.26 Transactivation of GAL4-tagged human PPARgamma LBD expressed in human HepG2 cell... 30199253
Peroxisome proliferator-activated receptor gamma EC50 = 560.0 nM 6.25 Agonist activity at GAL4-tagged human PPARgamma ligand binding domain expressed ... 19775169
Peroxisome proliferator-activated receptor gamma EC50 = 562.34 nM 6.25 Agonist activity at GAL4-fused PPARgamma (unknown origin) expressed in human Hep... 23502212

Literature References

PubMed DOI Target Context # Activities
32239932 10.1021/acs.jmedchem.0c00048 Peroxisome proliferator-activated receptor gamma 20
25497132 10.1016/j.ejmech.2014.11.044 PPAR alpha/gamma 6
19053776 10.1021/jm800733h Peroxisome proliferator-activated receptor alpha 5
16107150 10.1021/jm0502844 Peroxisome proliferator-activated receptor alpha 4
23171045 10.1021/jm301018z Peroxisome proliferator-activated receptor gamma 3
19053776 10.1021/jm800733h Peroxisome proliferator-activated receptor gamma 3
16107150 10.1021/jm0502844 Peroxisome proliferator-activated receptor gamma 2
25497132 10.1016/j.ejmech.2014.11.044 Peroxisome proliferator-activated receptor gamma 2
23171045 10.1021/jm301018z Peroxisome proliferator-activated receptor alpha 2
25497132 10.1016/j.ejmech.2014.11.044 Peroxisome proliferator-activated receptor alpha 2
19775169 10.1021/jm900941b Chloride channel isoform 1 2
19775169 10.1021/jm900941b Peroxisome proliferator-activated receptor gamma 2
19775169 10.1021/jm900941b Peroxisome proliferator-activated receptor alpha 2
30199253 10.1021/acs.jmedchem.8b00835 Peroxisome proliferator-activated receptor alpha 2
30199253 10.1021/acs.jmedchem.8b00835 Peroxisome proliferator-activated receptor gamma 2
19053776 10.1021/jm800733h Hepatocyte nuclear factor 4-alpha 1
19053776 10.1021/jm800733h Unchecked 1
19053776 10.1021/jm800733h Bile acid receptor 1
32239932 10.1021/acs.jmedchem.0c00048 Cyclin-dependent kinase 5 1
19053776 10.1021/jm800733h Peroxisome proliferator-activated receptor delta 1

Data from ChEMBL 36 via Core Engine