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Compound Detail

CHEMBL86658

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CCO[C@@H](Cc1ccc(OCCn2c3ccccc3c3ccccc32)cc1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL86658
Phase Preclinical
Structure Type MOL
InChI Key WUZIMDSVRIBNNI-DEOSSOPVSA-N
3
Targets
16
Activities
2
Assay Types
5
PK Parameters
19
Publications
0
Known Names

Molecular Properties

403.5
MW (Da)
4.91
ALogP
4
HBA
1
HBD
60.7
PSA (Ų)
0.43
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C25H25NO4
MW 403.48
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -0.38

Activity Summary

EC50 13 meas. best 6.77
Kd 3 meas. best 6.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 6.77 6.77 169.8 6
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 Kd 6.77 6.77 170.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 6.44 6.44 360.0 6
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 Kd 6.44 6.44 360.0 1
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 Kd 5.52 5.52 3000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 144061.95 ng.hr.mL-1 -
CL 0.75 mL.min-1.kg-1 -
Cmax 10979.48 nM -
F 100.0 % Eutheria
T1/2 22.2 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor gamma EC50 = 170.0 nM 6.77 In vitro activation of human peroxisome proliferator activated receptor gamma (P... 12482434
Peroxisome proliferator-activated receptor gamma EC50 = 170.0 nM 6.77 In vitro transactivation using receptor transactivation assay against hPPAR gamm... 11831892
Peroxisome proliferator-activated receptor gamma EC50 = 170.0 nM 6.77 Effective concentration against human peroxisome proliferator activated receptor... 15293980
Peroxisome proliferator-activated receptor gamma EC50 = 169.82 nM 6.77 Transactivation of Homo sapiens (human) PPARgamma assessed as luciferase activit... -
Peroxisome proliferator-activated receptor gamma EC50 = 169.82 nM 6.77 Transactivation of GAL4-fused Homo sapiens (human) PPARgamma DNA binding domain ... -
Peroxisome proliferator-activated receptor gamma EC50 = 170.0 nM 6.77 Transactivation of GAL4-fused Homo sapiens (human) PPARgamma DNA binding domain ... -
Peroxisome proliferator-activated receptor gamma Kd = 170.0 nM 6.77 Binding affinity towards peroxisome proliferator activated receptor gamma 16220969
Peroxisome proliferator-activated receptor alpha EC50 = 360.0 nM 6.44 In vitro activation of human peroxisome proliferator activated receptor alpha 12482434
Peroxisome proliferator-activated receptor alpha EC50 = 360.0 nM 6.44 In vitro transactivation using receptor transactivation assay against hPPAR alph... 11831892
Peroxisome proliferator-activated receptor alpha EC50 = 360.0 nM 6.44 Effective concentration against human peroxisome proliferator activated receptor... 15293980
Peroxisome proliferator-activated receptor alpha EC50 = 363.08 nM 6.44 Transactivation of Homo sapiens (human) PPARalpha assessed as luciferase activit... -
Peroxisome proliferator-activated receptor alpha EC50 = 363.08 nM 6.44 Transactivation of GAL4-fused Homo sapiens (human) PPARalpha DNA binding domain ... -
Peroxisome proliferator-activated receptor alpha EC50 = 360.0 nM 6.44 Transactivation of GAL4-fused Homo sapiens (human) PPARalpha DNA binding domain ... -
Peroxisome proliferator-activated receptor alpha Kd = 360.0 nM 6.44 Binding affinity towards peroxisome proliferator activated receptor alpha 16220969
Peroxisome proliferator-activated receptor delta Kd = 3000.0 nM 5.52 Binding affinity towards peroxisome proliferator activated receptor delta 16220969

Literature References

PubMed DOI Target Context # Activities
11831892 10.1021/jm010964g Mus musculus 7
11831892 10.1021/jm010964g ADMET 7
11831892 10.1021/jm010964g Rattus norvegicus 4
15293980 10.1021/jm030631e Peroxisome proliferator-activated receptor gamma 2
- 10.1007/s00044-012-0003-4 Peroxisome proliferator-activated receptor alpha 2
- 10.1007/s00044-012-0003-4 Peroxisome proliferator-activated receptor gamma 2
15293980 10.1021/jm030631e Peroxisome proliferator-activated receptor alpha 2
12482434 10.1016/s0960-894x(02)00881-8 Peroxisome proliferator-activated receptor alpha 2
11831892 10.1021/jm010964g Peroxisome proliferator-activated receptor delta 2
11831892 10.1021/jm010964g Peroxisome proliferator-activated receptor gamma 2
11831892 10.1021/jm010964g Peroxisome proliferator-activated receptor alpha 2
12482434 10.1016/s0960-894x(02)00881-8 Peroxisome proliferator-activated receptor gamma 2
16220969 10.1021/jm058225d Peroxisome proliferator-activated receptor alpha 1
16220969 10.1021/jm058225d Peroxisome proliferator-activated receptor gamma 1
16220969 10.1021/jm058225d 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
12482434 10.1016/s0960-894x(02)00881-8 Peroxisome proliferator-activated receptor delta 1

Data from ChEMBL 36 via Core Engine