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Compound Detail

CHEMBL5532117

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Cc1cc(CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc(C)c1OC(C)(C)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5532117
Phase Preclinical
Structure Type MOL
InChI Key FXGXOZWIJDJMRK-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
9
PK Parameters
17
Publications
0
Known Names

Molecular Properties

451.5
MW (Da)
4.28
ALogP
5
HBA
1
HBD
65.9
PSA (Ų)
0.71
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H28F3N3O3
MW 451.49
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.42

Activity Summary

EC50 3 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 6.16 6.16 700.0 1
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 EC50 6.16 6.16 700.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 5.75 5.75 1800.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 59.8 uM.hr Rattus norvegicus
AUC 274.5 uM.hr Rattus norvegicus
Cmax 12200.0 nM Rattus norvegicus
Cmax 15900.0 nM Rattus norvegicus
F 91.8 % Rattus norvegicus
MRT 6.8 hr Rattus norvegicus
MRT 10.1 hr Rattus norvegicus
T1/2 9.7 hr Rattus norvegicus
T1/2 17.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor alpha EC50 = 700.0 nM 6.16 Agonist activity at human PPARalpha transfected in African green monkey COS-7 ce... 38522113
Peroxisome proliferator-activated receptor delta EC50 = 700.0 nM 6.16 Agonist activity at human PPARdelta transfected in African green monkey COS-7 ce... 38522113
Peroxisome proliferator-activated receptor gamma EC50 = 1800.0 nM 5.75 Agonist activity at human PPARgamma transfected in African green monkey COS-7 ce... 38522113

Literature References

PubMed DOI Target Context # Activities
38522113 10.1016/j.ejmech.2024.116344 ADMET 9
38522113 10.1016/j.ejmech.2024.116344 Mus musculus 7
38522113 10.1016/j.ejmech.2024.116344 Unchecked 5
38522113 10.1016/j.ejmech.2024.116344 Peroxisome proliferator-activated receptor gamma 4
38522113 10.1016/j.ejmech.2024.116344 Retinoic acid receptor RXR-alpha 2
38522113 10.1016/j.ejmech.2024.116344 Nuclear receptor subfamily 1 group I member 3 2
38522113 10.1016/j.ejmech.2024.116344 Nuclear receptor subfamily 1 group I member 2 2
38522113 10.1016/j.ejmech.2024.116344 Oxysterols receptor LXR-beta 2
38522113 10.1016/j.ejmech.2024.116344 Oxysterols receptor LXR-alpha 2
38522113 10.1016/j.ejmech.2024.116344 Vitamin D3 receptor 2
38522113 10.1016/j.ejmech.2024.116344 Retinoic acid receptor RXR-beta 2
38522113 10.1016/j.ejmech.2024.116344 Peroxisome proliferator-activated receptor alpha 2
38522113 10.1016/j.ejmech.2024.116344 Bile acid receptor 2
38522113 10.1016/j.ejmech.2024.116344 Retinoic acid receptor beta 2
38522113 10.1016/j.ejmech.2024.116344 Retinoic acid receptor gamma 2
38522113 10.1016/j.ejmech.2024.116344 Retinoic acid receptor alpha 2
38522113 10.1016/j.ejmech.2024.116344 Peroxisome proliferator-activated receptor delta 2

Data from ChEMBL 36 via Core Engine