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Compound Detail

CHEMBL86657

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CCO[C@@H](Cc1ccc(OCCN(c2ccccc2)c2ccccc2)cc1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL86657
Phase Preclinical
Structure Type MOL
InChI Key KASBLUIPHVTDNF-DEOSSOPVSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

405.5
MW (Da)
4.94
ALogP
4
HBA
1
HBD
59.0
PSA (Ų)
0.49
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H27NO4
MW 405.49
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.32

Activity Summary

EC50 9 meas. best 10.83

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PPAR alpha/gamma
CHEMBL2111325
 EC50 10.83 10.83 0.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 5.48 5.48 3300.0 4
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 5.35 5.35 4466.8 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PPAR alpha/gamma EC50 = 0.01479 nM 10.83 Transactivation of GAL4-fused Homo sapiens (human) PPARalpha/PPARgamma DNA bindi... -
Peroxisome proliferator-activated receptor gamma EC50 = 3300.0 nM 5.48 In vitro activation of human peroxisome proliferator activated receptor gamma (P... 12482434
Peroxisome proliferator-activated receptor gamma EC50 = 3311.31 nM 5.48 Transactivation of Homo sapiens (human) PPARgamma assessed as luciferase activit... -
Peroxisome proliferator-activated receptor gamma EC50 = 3311.31 nM 5.48 Transactivation of GAL4-fused Homo sapiens (human) PPARgamma DNA binding domain ... -
Peroxisome proliferator-activated receptor gamma EC50 = 3300.0 nM 5.48 Transactivation of GAL4-fused Homo sapiens (human) PPARgamma DNA binding domain ... -
Peroxisome proliferator-activated receptor alpha EC50 = 4500.0 nM 5.35 In vitro activation of human peroxisome proliferator activated receptor alpha 12482434
Peroxisome proliferator-activated receptor alpha EC50 = 4466.84 nM 5.35 Transactivation of Homo sapiens (human) PPARalpha assessed as luciferase activit... -
Peroxisome proliferator-activated receptor alpha EC50 = 4466.84 nM 5.35 Transactivation of GAL4-fused Homo sapiens (human) PPARalpha DNA binding domain ... -
Peroxisome proliferator-activated receptor alpha EC50 = 4500.0 nM 5.35 Transactivation of GAL4-fused Homo sapiens (human) PPARalpha 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
- 10.1007/s00044-012-0003-4 Peroxisome proliferator-activated receptor gamma 2
- 10.1007/s00044-012-0003-4 Peroxisome proliferator-activated receptor alpha 2
12482434 10.1016/s0960-894x(02)00881-8 Peroxisome proliferator-activated receptor delta 1
- 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