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Compound Detail

CHEMBL320553

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COc1ccc(CCc2c(-c3ccccc3)[nH]c3ccc(CC(=O)O)cc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL320553
Phase Preclinical
Structure Type MOL
InChI Key YZLHLVJLTOPOHC-UHFFFAOYSA-N
2
Targets
6
Activities
3
Assay Types
4
PK Parameters
7
Publications
0
Known Names

Molecular Properties

385.5
MW (Da)
5.26
ALogP
2
HBA
2
HBD
62.3
PSA (Ų)
0.46
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H23NO3
MW 385.46
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -0.11

Activity Summary

EC50 3 meas. best 7.36
Ki 2 meas. best 7.32
IC50 1 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 7.36 7.36 43.6 2
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 Ki 7.32 7.31 47.9 2
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 7.3 7.3 50.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL2459
 EC50 6.85 6.85 140.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 3.0 mL.min-1.kg-1 Rattus norvegicus
F 78.0 % Rattus norvegicus
F 73.0 % Rattus norvegicus
T1/2 3.8 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor gamma EC50 = 44.0 nM 7.36 Agonist activity for Human PPAR gamma receptor in transcriptional activation ass... 10691680
Peroxisome proliferator-activated receptor gamma EC50 = 43.65 nM 7.36 Transcriptional activation of peroxisome proliferator activated receptor gamma 10612594
Peroxisome proliferator-activated receptor gamma Ki = 47.86 nM 7.32 Binding affinity against Peroxisome proliferator activated receptor gamma (PPAR ... 10612594
Peroxisome proliferator-activated receptor gamma IC50 = 50.0 nM 7.3 Inhibitory concentration of the PPAR gamma) 10612594
Peroxisome proliferator-activated receptor gamma Ki = 50.0 nM 7.3 Binding affinity against human Peroxisome proliferator activated receptor gamma ... 10612594
Peroxisome proliferator-activated receptor gamma EC50 = 140.0 nM 6.85 Agonist activity for murine PPAR gamma receptor in transcriptional activation as... 10691680

Literature References

PubMed DOI Target Context # Activities
10612594 10.1016/s0960-894x(99)00603-4 Peroxisome proliferator-activated receptor gamma 4
10612594 10.1016/s0960-894x(99)00603-4 Rattus norvegicus 4
10691680 10.1021/jm990554g Peroxisome proliferator-activated receptor alpha 2
10691680 10.1021/jm990554g Peroxisome proliferator-activated receptor gamma 2
10691680 10.1021/jm990554g Peroxisome proliferator-activated receptor delta 2
10612594 10.1016/s0960-894x(99)00603-4 Peroxisome proliferator-activated receptor alpha 1
10612594 10.1016/s0960-894x(99)00603-4 Peroxisome proliferator-activated receptor delta 1

Data from ChEMBL 36 via Core Engine