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Compound Detail

CHEMBL315048

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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 CHEMBL315048
Phase Preclinical
Structure Type MOL
InChI Key SNMFWHCQPZSLEZ-NHOMFQCRSA-N
4
Targets
10
Activities
1
Assay Types
0
PK Parameters
8
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 10 meas. best 10.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PPAR alpha/gamma
CHEMBL2111325
 EC50 10.89 10.89 0.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 5.5 5.445 3162.3 4
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 EC50 5.47 5.47 3400.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 5.4 5.3175 3981.1 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PPAR alpha/gamma EC50 = 0.01288 nM 10.89 Transactivation of GAL4-fused Homo sapiens (human) PPARalpha/PPARgamma DNA bindi... -
Peroxisome proliferator-activated receptor alpha EC50 = 3200.0 nM 5.5 In vitro activation of human peroxisome proliferator activated receptor alpha 12482434
Peroxisome proliferator-activated receptor alpha EC50 = 3162.28 nM 5.5 Transactivation of GAL4-fused Homo sapiens (human) PPARalpha DNA binding domain ... -
Peroxisome proliferator-activated receptor alpha EC50 = 3200.0 nM 5.5 Transactivation of GAL4-fused Homo sapiens (human) PPARalpha DNA binding domain ... -
Peroxisome proliferator-activated receptor delta EC50 = 3400.0 nM 5.47 In vitro activation of human peroxisome proliferator activated receptor delta (P... 12482434
Peroxisome proliferator-activated receptor gamma EC50 = 4000.0 nM 5.4 In vitro activation of human peroxisome proliferator activated receptor gamma (P... 12482434
Peroxisome proliferator-activated receptor gamma EC50 = 3981.07 nM 5.4 Transactivation of GAL4-fused Homo sapiens (human) PPARgamma DNA binding domain ... -
Peroxisome proliferator-activated receptor gamma EC50 = 4000.0 nM 5.4 Transactivation of GAL4-fused Homo sapiens (human) PPARgamma DNA binding domain ... -
Peroxisome proliferator-activated receptor alpha EC50 = 5248.07 nM 5.28 Transactivation of Homo sapiens (human) PPARalpha assessed as luciferase activit... -
Peroxisome proliferator-activated receptor gamma EC50 = 8511.38 nM 5.07 Transactivation of Homo sapiens (human) PPARgamma assessed as luciferase activit... -

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/s00044-011-9818-7 Peroxisome proliferator-activated receptor gamma 1
- 10.1007/s00044-011-9818-7 Peroxisome proliferator-activated receptor alpha 1
- 10.1007/s00044-012-0003-4 PPAR alpha/gamma 1

Data from ChEMBL 36 via Core Engine