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Compound Detail

CHEMBL3981654

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CN(Cc1ccccc1OCCC[C@@H]1C[C@@H]1C(=O)O)C(=O)c1ccc(-c2ccco2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3981654
Phase Preclinical
Structure Type MOL
InChI Key SCHIHSWLJKKKDG-IRLDBZIGSA-N
2
Targets
7
Activities
1
Assay Types
3
PK Parameters
6
Publications
0
Known Names

Molecular Properties

433.5
MW (Da)
5.10
ALogP
4
HBA
1
HBD
80.0
PSA (Ų)
0.45
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 C26H27NO5
MW 433.50
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.77

Activity Summary

EC50 7 meas. best 7.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 EC50 7.08 6.7283 82.5 6
Unchecked
CHEMBL612545
 EC50 6.58 6.58 265.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 30100.0 ng.hr.mL-1 Mus musculus
CL 1.7 mL.min-1.kg-1 Mus musculus
T1/2 2.7 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor delta EC50 = 82.5 nM 7.08 Transactivation of human Gal4-PPARdelta LBD transfected in African green monkey ... 27660684
Peroxisome proliferator-activated receptor delta EC50 = 82.5 nM 7.08 Nuclear Hormone Receptor (NHR) Assay: Cell Handling: PathHunter NHR cell lines w... -
Peroxisome proliferator-activated receptor delta EC50 = 264.9 nM 6.58 Transactivation of ProLink tagged human PPARdelta transfected in CHO-K1 cells as... 27660684
Peroxisome proliferator-activated receptor delta EC50 = 265.0 nM 6.58 Luciferase Assay: Medium including test compound was aspirated and washed with P... -
Unchecked EC50 = 265.0 nM 6.58 Luciferase Assay: Medium including test compound was aspirated and washed with P... -
Peroxisome proliferator-activated receptor delta EC50 = 270.0 nM 6.57 Activation of human PPARdelta LBD expressed in CHO-K1 cells by beta galactosidas... 29103972
Peroxisome proliferator-activated receptor delta EC50 = 330.0 nM 6.48 Transactivation of yeast GAL4 DNA binding domain-fused PPARdelta LBD (unknown or... 29103972

Literature References

PubMed DOI Target Context # Activities
29103972 10.1016/j.bmcl.2017.10.037 Mus musculus 3
29103972 10.1016/j.bmcl.2017.10.037 Peroxisome proliferator-activated receptor delta 3
27660684 10.1021/acsmedchemlett.6b00301 Peroxisome proliferator-activated receptor delta 2
29103972 10.1016/j.bmcl.2017.10.037 ADMET 2
29103972 10.1016/j.bmcl.2017.10.037 Peroxisome proliferator-activated receptor alpha 1
29103972 10.1016/j.bmcl.2017.10.037 Peroxisome proliferator-activated receptor gamma 1

Data from ChEMBL 36 via Core Engine