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Compound Detail

CHEMBL327481

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CCO[C@@H](Cc1ccc(OC/C=C(\c2ccccc2)c2ccc(F)cc2)cc1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL327481
Phase Preclinical
Structure Type MOL
InChI Key SNMFWHCQPZSLEZ-WWNGRIQCSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

420.5
MW (Da)
5.37
ALogP
3
HBA
1
HBD
55.8
PSA (Ų)
0.48
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 C26H25FO4
MW 420.48
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.17

Activity Summary

EC50 8 meas. best 10.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PPAR alpha/gamma
CHEMBL2111325
 EC50 10.35 10.35 0.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 5.28 5.28 5248.1 3
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 EC50 5.08 5.08 8300.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 5.07 5.07 8500.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PPAR alpha/gamma EC50 = 0.04467 nM 10.35 Transactivation of GAL4-fused Homo sapiens (human) PPARalpha/PPARgamma DNA bindi... -
Peroxisome proliferator-activated receptor alpha EC50 = 5300.0 nM 5.28 In vitro activation of human peroxisome proliferator activated receptor alpha 12482434
Peroxisome proliferator-activated receptor alpha EC50 = 5248.07 nM 5.28 Transactivation of GAL4-fused Homo sapiens (human) PPARalpha DNA binding domain ... -
Peroxisome proliferator-activated receptor alpha EC50 = 5300.0 nM 5.28 Transactivation of GAL4-fused Homo sapiens (human) PPARalpha DNA binding domain ... -
Peroxisome proliferator-activated receptor delta EC50 = 8300.0 nM 5.08 In vitro activation of human peroxisome proliferator activated receptor delta (P... 12482434
Peroxisome proliferator-activated receptor gamma EC50 = 8500.0 nM 5.07 In vitro activation of human peroxisome proliferator activated receptor gamma (P... 12482434
Peroxisome proliferator-activated receptor gamma EC50 = 8511.38 nM 5.07 Transactivation of GAL4-fused Homo sapiens (human) PPARgamma DNA binding domain ... -
Peroxisome proliferator-activated receptor gamma EC50 = 8500.0 nM 5.07 Transactivation of GAL4-fused Homo sapiens (human) PPARgamma DNA binding domain ... -

Literature References

PubMed DOI Target Context # Activities
12482434 10.1016/s0960-894x(02)00881-8 Peroxisome proliferator-activated receptor alpha 2
12482434 10.1016/s0960-894x(02)00881-8 Peroxisome proliferator-activated receptor gamma 2
12482434 10.1016/s0960-894x(02)00881-8 Peroxisome proliferator-activated receptor delta 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/s00044-012-0003-4 PPAR alpha/gamma 1

Data from ChEMBL 36 via Core Engine