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Compound Detail

CHEMBL435523

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CCCc1c(OCCCCOc2cccc(CC(=O)O)c2)ccc2c(-c3ccccc3)noc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL435523
Phase Preclinical
Structure Type MOL
InChI Key SUBJAJAOVHMPAV-UHFFFAOYSA-N
3
Targets
9
Activities
2
Assay Types
2
PK Parameters
8
Publications
0
Known Names

Molecular Properties

459.5
MW (Da)
6.31
ALogP
5
HBA
1
HBD
81.8
PSA (Ų)
0.25
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H29NO5
MW 459.54
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -0.47

Activity Summary

EC50 6 meas. best 8.3
Ki 3 meas. best 9.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 Ki 9.52 9.52 0.3 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 Ki 8.51 8.51 3.1 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 8.3 8.3 5.0 2
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 8.22 8.22 6.0 2
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 Ki 8.14 8.14 7.2 1
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 EC50 7.7 7.7 20.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 1930.07 ng.hr.mL-1 Rattus norvegicus
F 76.0 % Eutheria

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor delta Ki = 0.3 nM 9.52 In vitro binding affinity towards human peroxisome proliferator activated recept... 12617924
Peroxisome proliferator-activated receptor gamma Ki = 3.1 nM 8.51 In vitro binding affinity towards human peroxisome proliferator activated recept... 12617924
Peroxisome proliferator-activated receptor alpha EC50 = 5.0 nM 8.3 Agonistic activity was determined in COS1 cells transfected with GAL 4-PPAR alph... 12617924
Peroxisome proliferator-activated receptor alpha EC50 = 5.0 nM 8.3 Agonist activity at GAL4-tagged PPARalpha ligand-binding domain (unknown origin)... 25491112
Peroxisome proliferator-activated receptor gamma EC50 = 6.0 nM 8.22 Agonistic activity was determined in COS1 cells transfected with GAL 4-PPAR gamm... 12617924
Peroxisome proliferator-activated receptor gamma EC50 = 6.0 nM 8.22 Agonist activity at GAL4-tagged PPARgamma (unknown origin) 25491112
Peroxisome proliferator-activated receptor alpha Ki = 7.2 nM 8.14 In vitro binding affinity towards human peroxisome proliferator activated recept... 12617924
Peroxisome proliferator-activated receptor delta EC50 = 20.0 nM 7.7 Agonistic activity was determined in COS1 cells transfected with GAL 4-PPAR delt... 12617924
Peroxisome proliferator-activated receptor delta EC50 = 20.0 nM 7.7 Agonist activity at GAL4-tagged PPARdelta (unknown origin) 25491112

Literature References

PubMed DOI Target Context # Activities
12617924 10.1016/s0960-894x(02)01029-6 Peroxisome proliferator-activated receptor gamma 2
12617924 10.1016/s0960-894x(02)01029-6 Peroxisome proliferator-activated receptor delta 2
12617924 10.1016/s0960-894x(02)01029-6 Peroxisome proliferator-activated receptor alpha 2
12617924 10.1016/s0960-894x(02)01029-6 ADMET 1
12617924 10.1016/s0960-894x(02)01029-6 Rattus norvegicus 1
25491112 10.1016/j.bmcl.2014.11.052 Peroxisome proliferator-activated receptor alpha 1
25491112 10.1016/j.bmcl.2014.11.052 Peroxisome proliferator-activated receptor delta 1
25491112 10.1016/j.bmcl.2014.11.052 Peroxisome proliferator-activated receptor gamma 1

Data from ChEMBL 36 via Core Engine