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Compound Detail

CHEMBL3958704

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C/C(=C\COc1ccccc1CN(C)C(=O)c1ccc(-c2ccco2)cc1)CCC(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3958704
Phase Preclinical
Structure Type MOL
InChI Key WZFMWAHUFRLQRH-XDJHFCHBSA-N
4
Targets
14
Activities
2
Assay Types
29
PK Parameters
20
Publications
0
Known Names

Molecular Properties

433.5
MW (Da)
5.41
ALogP
4
HBA
1
HBD
80.0
PSA (Ų)
0.43
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 C26H27NO5
MW 433.50
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.51

Activity Summary

EC50 13 meas. best 8.3
Kd 1 meas. best 7.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 EC50 8.3 7.7113 5.0 8
Unchecked
CHEMBL612545
 EC50 8.3 8.3 5.1 1
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 Kd 7.24 7.24 57.0 1
Peroxisome proliferator-activated receptor delta
CHEMBL2458
 EC50 6.57 6.57 270.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 5.21 5.21 6100.0 3

Pharmacokinetic Data

Parameter Value Units Species
AUC 3300.0 ng.hr.mL-1 Mus musculus
AUC 1980.0 ng.hr.mL-1 Mus musculus
AUC 16600.0 ng.hr.mL-1 Mus musculus
AUC 4650.0 ng.hr.mL-1 Rattus norvegicus
AUC 12500.0 ng.hr.mL-1 Rattus norvegicus
AUC 6200.0 ng.hr.mL-1 Macaca fascicularis
AUC 6050.0 ng.hr.mL-1 Macaca fascicularis
AUC 48000.0 ng.hr.mL-1 Rattus norvegicus
AUC 201000.0 ng.hr.mL-1 Rattus norvegicus
AUC 3300.0 ng.hr.mL-1 Mus musculus
CL 15.0 mL.min-1.kg-1 Mus musculus
CL 8.4 mL.min-1.kg-1 Mus musculus
CL 7.2 mL.min-1.kg-1 Rattus norvegicus
CL 8.0 mL.min-1.kg-1 Macaca fascicularis
CL 15.0 mL.min-1.kg-1 Mus musculus
Cmax 25605.54 nM Mus musculus
Cmax 8777.39 nM Rattus norvegicus
Cmax 9665.51 nM Macaca fascicularis
F 84.0 % Mus musculus
F 82.0 % Rattus norvegicus
F 29.0 % Macaca fascicularis
T1/2 5.8 hr Mus musculus
T1/2 4.3 hr Mus musculus
T1/2 4.5 hr Rattus norvegicus
T1/2 2.5 hr Rattus norvegicus
T1/2 1.8 hr Macaca fascicularis
T1/2 1.1 hr Macaca fascicularis
T1/2 2.3 hr Mus musculus
T1/2 2.3 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor delta EC50 = 5.06 nM 8.3 Transactivation of ProLink tagged human PPARdelta transfected in CHO-K1 cells as... 27660684
Peroxisome proliferator-activated receptor delta EC50 = 5.0 nM 8.3 Activation of human PPARdelta LBD expressed in CHO-K1 cells by beta galactosidas... 29103972
Peroxisome proliferator-activated receptor delta EC50 = 5.06 nM 8.3 Luciferase Assay: Medium including test compound was aspirated and washed with P... -
Unchecked EC50 = 5.06 nM 8.3 Luciferase Assay: Medium including test compound was aspirated and washed with P... -
Peroxisome proliferator-activated receptor delta EC50 = 37.0 nM 7.43 Transactivation of yeast GAL4 DNA binding domain-fused PPARdelta LBD (unknown or... 29103972
Peroxisome proliferator-activated receptor delta EC50 = 37.0 nM 7.43 Transactivation of GAL4-fused human PPARdelta LBD expressed in African green mon... 29275935
Peroxisome proliferator-activated receptor delta EC50 = 37.0 nM 7.43 Modulator activity at GAL4-fused human PPARdelta LBD (128 to residue at C-termin... 30258544
Peroxisome proliferator-activated receptor delta EC50 = 56.0 nM 7.25 Transactivation of human Gal4-PPARdelta LBD transfected in African green monkey ... 27660684
Peroxisome proliferator-activated receptor delta EC50 = 56.0 nM 7.25 Nuclear Hormone Receptor (NHR) Assay: Cell Handling: PathHunter NHR cell lines w... -
Peroxisome proliferator-activated receptor delta Kd = 57.0 nM 7.24 Binding affinity to His-tagged PPARdelta (unknown origin) by SPR assay 29103972
Peroxisome proliferator-activated receptor delta EC50 = 270.0 nM 6.57 Transactivation of mouse PPARdelta by cell-based luciferase reporter gene assay 29275935
Peroxisome proliferator-activated receptor alpha EC50 = 6100.0 nM 5.21 Transactivation of yeast GAL4 DNA binding domain-fused PPARalpha LBD (unknown or... 29103972
Peroxisome proliferator-activated receptor alpha EC50 = 6100.0 nM 5.21 Transactivation of GAL4-fused human PPARalpha LBD expressed in African green mon... 29275935
Peroxisome proliferator-activated receptor alpha EC50 = 6100.0 nM 5.21 Modulator activity at GAL4-fused human PPARalpha LBD (unknown origin) transfecte... 30258544

Literature References

PubMed DOI Target Context # Activities
29275935 10.1016/j.bmcl.2017.11.006 PPAR alpha/gamma 39
29275935 10.1016/j.bmcl.2017.11.006 Unchecked 16
29103972 10.1016/j.bmcl.2017.10.037 Mus musculus 11
29103972 10.1016/j.bmcl.2017.10.037 Cynomolgus monkey 8
29103972 10.1016/j.bmcl.2017.10.037 Rattus norvegicus 8
29275935 10.1016/j.bmcl.2017.11.006 Rattus norvegicus 7
29275935 10.1016/j.bmcl.2017.11.006 Peroxisome proliferator-activated receptor delta 5
29103972 10.1016/j.bmcl.2017.10.037 Peroxisome proliferator-activated receptor delta 4
29103972 10.1016/j.bmcl.2017.10.037 ADMET 3
29275935 10.1016/j.bmcl.2017.11.006 Glutamate NMDA receptor 3
30258544 10.1021/acsmedchemlett.8b00287 ADMET 3
29275935 10.1016/j.bmcl.2017.11.006 Voltage-dependent L-type calcium channel subunit alpha-1C 2
29103972 10.1016/j.bmcl.2017.10.037 Peroxisome proliferator-activated receptor alpha 2
29275935 10.1016/j.bmcl.2017.11.006 Mus musculus 2
29275935 10.1016/j.bmcl.2017.11.006 Voltage-gated inwardly rectifying potassium channel KCNH2 2
29103972 10.1016/j.bmcl.2017.10.037 Peroxisome proliferator-activated receptor gamma 2
27660684 10.1021/acsmedchemlett.6b00301 Peroxisome proliferator-activated receptor delta 2
29103972 10.1016/j.bmcl.2017.10.037 Cytochrome P450 2C9 1
29103972 10.1016/j.bmcl.2017.10.037 Cytochrome P450 2D6 1
29103972 10.1016/j.bmcl.2017.10.037 Cytochrome P450 1A2 1

Data from ChEMBL 36 via Core Engine