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Compound Detail

CHEMBL412371

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

Basic Information

ChEMBL ID CHEMBL412371
Phase Preclinical
Structure Type MOL
InChI Key JSTSZHVRXHMZQK-MUUNZHRXSA-N
4
Targets
14
Activities
2
Assay Types
0
PK Parameters
9
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

IC50 8 meas. best 6.41
EC50 6 meas. best 6.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 6.42 6.42 380.2 2
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 6.41 6.41 388.0 2
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 6.41 6.41 389.1 3
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 IC50 5.81 5.81 1545.2 3
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 IC50 5.57 5.57 2685.0 2
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 EC50 5.52 5.52 3014.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL2128
 IC50 5.17 5.17 6764.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor gamma EC50 = 382.0 nM 6.42 Transcriptional activation of reporter assay by PPAR gamma receptor in CV-1 cell... 15115385
Peroxisome proliferator-activated receptor gamma EC50 = 380.19 nM 6.42 Transactivation of Homo sapiens (human) PPARgamma assessed as luciferase activit... -
Peroxisome proliferator-activated receptor alpha EC50 = 390.0 nM 6.41 Transcriptional activation of reporter assay by human Peroxisome proliferator ac... 15115385
Peroxisome proliferator-activated receptor alpha EC50 = 390.0 nM 6.41 Transactivation activity for human Peroxisome proliferator activated receptor al... 15546740
Peroxisome proliferator-activated receptor alpha EC50 = 389.05 nM 6.41 Transactivation of Homo sapiens (human) PPARalpha assessed as luciferase activit... -
Peroxisome proliferator-activated receptor gamma IC50 = 388.0 nM 6.41 Displacement of PPARgamma agonist from human PPAR gamma receptor 15115385
Peroxisome proliferator-activated receptor gamma IC50 = 388.15 nM 6.41 Agonist activity at PPARgamma 22564380
Peroxisome proliferator-activated receptor alpha IC50 = 1546.0 nM 5.81 Displacement of PPAR-alpha/delta agonist from human Peroxisome proliferator acti... 15115385
Peroxisome proliferator-activated receptor alpha IC50 = 1546.0 nM 5.81 In vitro inhibition of human Peroxisome proliferator activated receptor alpha 15546740
Peroxisome proliferator-activated receptor alpha IC50 = 1545.25 nM 5.81 Agonist activity at PPARalpha 22564380
Peroxisome proliferator-activated receptor delta IC50 = 2685.0 nM 5.57 Displacement of PPAR-alpha/delta agonist from human Peroxisome proliferator acti... 15115385
Peroxisome proliferator-activated receptor delta IC50 = 2685.34 nM 5.57 Agonist activity at PPARdelta 22564380
Peroxisome proliferator-activated receptor delta EC50 = 3014.0 nM 5.52 Transcriptional activation of reporter assay by human Peroxisome proliferator ac... 15115385
Peroxisome proliferator-activated receptor alpha IC50 = 6764.0 nM 5.17 In vitro inhibition of mouse Peroxisome proliferator activated receptor alpha 15546740

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 1
22564380 10.1016/j.bmc.2012.04.005 Peroxisome proliferator-activated receptor delta 1
22564380 10.1016/j.bmc.2012.04.005 Peroxisome proliferator-activated receptor gamma 1
- 10.1007/s00044-011-9818-7 Peroxisome proliferator-activated receptor gamma 1
- 10.1007/s00044-011-9818-7 Peroxisome proliferator-activated receptor alpha 1

Data from ChEMBL 36 via Core Engine