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Compound Detail

CHEMBL81248

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Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@](C)(Oc2ccccc2)C(=O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL81248
Phase Preclinical
Structure Type MOL
InChI Key JSTSZHVRXHMZQK-NDEPHWFRSA-N
4
Targets
22
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

457.5
MW (Da)
5.74
ALogP
5
HBA
1
HBD
81.8
PSA (Ų)
0.33
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H27NO5
MW 457.53
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -0.67

Activity Summary

EC50 11 meas. best 8.52
IC50 11 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 8.52 8.52 3.0 4
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 8.3 8.3 5.0 5
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 7.85 7.85 14.0 3
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 IC50 7.68 7.68 21.0 4
Peroxisome proliferator-activated receptor alpha
CHEMBL2128
 EC50 5.89 5.89 1299.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL2128
 IC50 5.81 5.81 1543.0 1
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 IC50 5.26 5.26 5519.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor gamma EC50 = 3.02 nM 8.52 Transactivation of Homo sapiens (human) PPARgamma assessed as luciferase activit... -
Peroxisome proliferator-activated receptor gamma EC50 = 3.02 nM 8.52 Transactivation of GAL4-fused Homo sapiens (human) PPARgamma DNA binding domain ... -
Peroxisome proliferator-activated receptor gamma EC50 = 3.0 nM 8.52 Transactivation of GAL4-fused Homo sapiens (human) PPARgamma DNA binding domain ... -
Peroxisome proliferator-activated receptor gamma EC50 = 3.0 nM 8.52 Transcriptional activation of reporter assay by PPAR gamma receptor in CV-1 cell... 15115385
Peroxisome proliferator-activated receptor alpha EC50 = 5.0 nM 8.3 Transcriptional activation of reporter assay by human Peroxisome proliferator ac... 15115385
Peroxisome proliferator-activated receptor alpha EC50 = 5.0 nM 8.3 Transactivation activity for human Peroxisome proliferator activated receptor al... 15546740
Peroxisome proliferator-activated receptor alpha EC50 = 5.012 nM 8.3 Transactivation of Homo sapiens (human) PPARalpha assessed as luciferase activit... -
Peroxisome proliferator-activated receptor alpha EC50 = 5.012 nM 8.3 Transactivation of GAL4-fused Homo sapiens (human) PPARalpha DNA binding domain ... -
Peroxisome proliferator-activated receptor alpha EC50 = 5.0 nM 8.3 Transactivation of GAL4-fused Homo sapiens (human) PPARalpha DNA binding domain ... -
Peroxisome proliferator-activated receptor gamma IC50 = 14.0 nM 7.85 Displacement of PPARgamma agonist from human PPAR gamma receptor 15115385
Peroxisome proliferator-activated receptor gamma IC50 = 14.0 nM 7.85 Agonist activity at PPARgamma 22564380
Peroxisome proliferator-activated receptor gamma IC50 = 14.0 nM 7.85 Agonist activity at PPARgamma 22564380
Peroxisome proliferator-activated receptor alpha IC50 = 21.0 nM 7.68 Displacement of PPAR-alpha/delta agonist from human Peroxisome proliferator acti... 15115385
Peroxisome proliferator-activated receptor alpha IC50 = 21.0 nM 7.68 In vitro inhibition of human Peroxisome proliferator activated receptor alpha 15546740
Peroxisome proliferator-activated receptor alpha IC50 = 20.99 nM 7.68 Agonist activity at PPARalpha 22564380
Peroxisome proliferator-activated receptor alpha IC50 = 21.0 nM 7.68 Agonist activity at PPARalpha 22564380
Peroxisome proliferator-activated receptor alpha EC50 = 1299.0 nM 5.89 Transactivation activity for mouse Peroxisome proliferator activated receptor al... 15546740
Peroxisome proliferator-activated receptor alpha IC50 = 1543.0 nM 5.81 In vitro inhibition of mouse Peroxisome proliferator activated receptor alpha 15546740
Peroxisome proliferator-activated receptor delta IC50 = 5519.0 nM 5.26 Displacement of PPAR-alpha/delta agonist from human Peroxisome proliferator acti... 15115385
Peroxisome proliferator-activated receptor delta IC50 = 5520.77 nM 5.26 Agonist activity at PPARdelta 22564380

Literature References

PubMed DOI Target Context # Activities
15546740 10.1016/j.bmcl.2004.09.031 Peroxisome proliferator-activated receptor alpha 4
15115385 10.1021/jm0342616 Peroxisome proliferator-activated receptor alpha 2
15115385 10.1021/jm0342616 Peroxisome proliferator-activated receptor gamma 2
15115385 10.1021/jm0342616 Peroxisome proliferator-activated receptor delta 2
22564380 10.1016/j.bmc.2012.04.005 Peroxisome proliferator-activated receptor alpha 2
22564380 10.1016/j.bmc.2012.04.005 Peroxisome proliferator-activated receptor delta 2
22564380 10.1016/j.bmc.2012.04.005 Peroxisome proliferator-activated receptor gamma 2
- 10.1007/s00044-012-0003-4 Peroxisome proliferator-activated receptor gamma 2
- 10.1007/s00044-012-0003-4 Peroxisome proliferator-activated receptor alpha 2
- 10.1007/s00044-011-9818-7 Peroxisome proliferator-activated receptor gamma 1
- 10.1007/s00044-011-9818-7 Peroxisome proliferator-activated receptor alpha 1
- 10.1007/s00044-012-0003-4 PPAR alpha/gamma 1

Data from ChEMBL 36 via Core Engine