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Compound Detail

CHEMBL153057

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CCCc1c(OCCCOc2ccc(OCC(=O)O)cc2)ccc(C(C)=O)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL153057
Phase Preclinical
Structure Type MOL
InChI Key HBBVCKCCQCQCTJ-UHFFFAOYSA-N
5
Targets
27
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

402.4
MW (Da)
3.86
ALogP
6
HBA
2
HBD
102.3
PSA (Ų)
0.41
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C22H26O7
MW 402.44
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.04

Activity Summary

EC50 25 meas. best 8.22
IC50 1 meas. best 7.9
Kd 1 meas. best 7.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 EC50 8.22 7.1665 6.0 17
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 IC50 7.9 7.9 12.6 1
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 Kd 7.12 7.12 76.4 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 6.01 5.67 980.0 3
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 6.01 5.67 977.0 3
Peroxisome proliferator-activated receptor delta
CHEMBL2458
 EC50 5.42 5.42 3800.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL2459
 EC50 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor delta EC50 = 6.0 nM 8.22 Agonist activity at human PPAR-delta expressed in CHO-K1 cells by PathHunter ass... 35797110
Peroxisome proliferator-activated receptor delta IC50 = 12.6 nM 7.9 Agonist activity at GAL4 DNA-binding domain fused PPARdelta receptor (unknown or... 30144697
Peroxisome proliferator-activated receptor delta EC50 = 15.0 nM 7.82 Affinity On-target Cellular interaction: (Reporter gene assay (HEK293T cells)) E... -
Peroxisome proliferator-activated receptor delta EC50 = 20.0 nM 7.7 Transactivation of GAL4-fused human PPARdelta LBD expressed in human HepG2 cells... 28076827
Peroxisome proliferator-activated receptor delta EC50 = 21.0 nM 7.68 Agonist activity at human GAL4-fused PPARdelta ligand binding domain expressed i... 22081932
Peroxisome proliferator-activated receptor delta EC50 = 21.0 nM 7.68 Agonist activity at human GAL4-PPARdelta ligand binding domain expressed in huma... 25462281
Peroxisome proliferator-activated receptor delta EC50 = 21.0 nM 7.68 Transactivation of human PPARdelta expressed in HEK293 cells incubated for 18 hr... -
Peroxisome proliferator-activated receptor delta EC50 = 21.0 nM 7.68 Agonist activity at yeast Gal4-fused human PPARdelta transfected in human HepG2 ... 35325635
Peroxisome proliferator-activated receptor delta EC50 = 39.0 nM 7.41 Transactivation of GAL4-fused human PPARdelta ligand binding domain transfected ... 23130964
Peroxisome proliferator-activated receptor delta EC50 = 39.0 nM 7.41 Transactivation of human PPARdelta expressed in African green monkey COS7 cells ... 26595749
Peroxisome proliferator-activated receptor delta EC50 = 50.0 nM 7.3 Agonist activity at PPARdelta (unknown origin) 32339855
Peroxisome proliferator-activated receptor delta EC50 = 61.0 nM 7.21 Agonist activity at PPARbeta (unknown origin) incubated for 3 to 16 hrs by pathh... 31312410
Peroxisome proliferator-activated receptor delta Kd = 76.4 nM 7.12 Binding affinity to PPARdelta (unknown origin) assessed as thermodynamic dissoci... 28076827
Peroxisome proliferator-activated receptor delta EC50 = 125.0 nM 6.9 Activity at PPARbeta/delta by luciferase reporter gene transactivation assay in ... 16797985
Peroxisome proliferator-activated receptor delta EC50 = 210.0 nM 6.68 Transactivation of GAL4-tagged human PPARdelta LBD expressed in human HepG2 cell... 30996794
Peroxisome proliferator-activated receptor delta EC50 = 530.0 nM 6.28 Agonist activity for Human PPAR delta receptor in transcriptional activation ass... 10691680
Peroxisome proliferator-activated receptor delta EC50 = 640.0 nM 6.19 Transactivation of GAL4-fused PPARbeta LBD expressed in HepG2 cells after 20 hrs... 22381047
Peroxisome proliferator-activated receptor delta EC50 = 650.0 nM 6.19 Transactivation of GAL4-fused PPARbeta (delta) ligand binding domain transfected... 23031596
Peroxisome proliferator-activated receptor alpha EC50 = 977.0 nM 6.01 Activity at PPARalpha by luciferase reporter gene transactivation assay in COS7 ... 16797985
Peroxisome proliferator-activated receptor gamma EC50 = 980.0 nM 6.01 Affinity On-target Cellular interaction: (Reporter gene assay (HEK293T cells)) E... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4689842 Fibroblast 10
- 10.6019/CHEMBL4689842 HEK-293T 10
- 10.6019/CHEMBL4689842 U2OS 9
- 10.6019/CHEMBL5303304 Fibroblast 6
28076827 10.1016/j.ejmech.2016.12.047 Peroxisome proliferator-activated receptor alpha 4
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
28076827 10.1016/j.ejmech.2016.12.047 Peroxisome proliferator-activated receptor delta 4
22260081 10.1021/jm101360s Unchecked 4
28076827 10.1016/j.ejmech.2016.12.047 Peroxisome proliferator-activated receptor gamma 4
- 10.6019/CHEMBL5724696 TERT-RPE1 4
- 10.6019/CHEMBL5303304 HEK-293T 3
16797985 10.1016/j.bmcl.2006.06.028 Peroxisome proliferator-activated receptor delta 3
25462281 10.1016/j.ejmech.2014.10.083 Peroxisome proliferator-activated receptor gamma 2
10691680 10.1021/jm990554g Peroxisome proliferator-activated receptor alpha 2
25462281 10.1016/j.ejmech.2014.10.083 Peroxisome proliferator-activated receptor alpha 2
23130964 10.1021/jm301194c Peroxisome proliferator-activated receptor alpha 2
23130964 10.1021/jm301194c Peroxisome proliferator-activated receptor gamma 2
26595749 10.1021/acs.jmedchem.5b01239 Peroxisome proliferator-activated receptor alpha 2
16797985 10.1016/j.bmcl.2006.06.028 Peroxisome proliferator-activated receptor gamma 2
16797985 10.1016/j.bmcl.2006.06.028 Peroxisome proliferator-activated receptor alpha 2

Data from ChEMBL 36 via Core Engine