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Compound Detail

CHEMBL4208325

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O=C(O)CCc1cc(F)c(OCc2c(C(F)(F)F)ccn2-c2ccc(Cl)cc2)c(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4208325
Phase Preclinical
Structure Type MOL
InChI Key QBQBMUDNSMUHRR-UHFFFAOYSA-N
5
Targets
7
Activities
1
Assay Types
24
PK Parameters
16
Publications
0
Known Names

Molecular Properties

459.8
MW (Da)
6.02
ALogP
3
HBA
1
HBD
51.5
PSA (Ų)
0.44
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H15ClF5NO3
MW 459.80
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.87

Activity Summary

EC50 7 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Free fatty acid receptor 4
CHEMBL5339
 EC50 7.16 7.04 69.0 3
Free fatty acid receptor 4
CHEMBL2052036
 EC50 6.71 6.71 193.0 1
Free fatty acid receptor 4
CHEMBL3309099
 EC50 6.15 6.15 713.0 1
Free fatty acid receptor 1
CHEMBL4422
 EC50 5.48 5.48 3340.0 1
Free fatty acid receptor 1
CHEMBL5411
 EC50 5.45 5.45 3520.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 81714.0 ng.hr.mL-1 Mus musculus
AUC 60877.0 ng.hr.mL-1 Rattus norvegicus
AUC 47897.0 ng.hr.mL-1 Canis lupus familiaris
AUC 82016.4 ng.hr.mL-1 Mus musculus
AUC 123841.43 ng.hr.mL-1 Mus musculus
CL 4.9 mL.min-1.kg-1 Mus musculus
CL 3.2 mL.min-1.kg-1 Rattus norvegicus
CL 2.45 mL.min-1.kg-1 Canis lupus familiaris
Cmax 40604.61 nM Mus musculus
Cmax 25293.61 nM Rattus norvegicus
Cmax 19406.26 nM Canis lupus familiaris
Cmax 228360.16 nM Cavia porcellus
F 166.0 % Mus musculus
F 116.0 % Rattus norvegicus
F 145.0 % Canis lupus familiaris
T1/2 0.85 hr Homo sapiens
T1/2 2.583 hr Mus musculus
T1/2 2.2 hr Rattus norvegicus
T1/2 4.14 hr Mus musculus
T1/2 3.45 hr Mus musculus
T1/2 1.64 hr Rattus norvegicus
T1/2 2.87 hr Rattus norvegicus
T1/2 4.72 hr Canis lupus familiaris
T1/2 4.37 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Free fatty acid receptor 4 EC50 = 69.0 nM 7.16 Agonist activity at recombinant human PK-tagged GPR120 long isoform expressed in... 29456108
Free fatty acid receptor 4 EC50 = 80.0 nM 7.1 Agonist activity at recombinant human GPR120 short isoform expressed in HEK293 c... 29456108
Free fatty acid receptor 4 EC50 = 137.0 nM 6.86 Agonist activity at GPR120 in human HT-29 cells assessed as intracellular calciu... 29456108
Free fatty acid receptor 4 EC50 = 193.0 nM 6.71 Agonist activity at recombinant mouse GPR120 expressed in HEK293 cells 29456108
Free fatty acid receptor 4 EC50 = 713.0 nM 6.15 Agonist activity at recombinant rat GPR120 expressed in HEK293 cells 29456108
Free fatty acid receptor 1 EC50 = 3340.0 nM 5.48 Agonist activity at human GPR40 29456108
Free fatty acid receptor 1 EC50 = 3520.0 nM 5.45 Agonist activity at mouse GPR40 29456108

Literature References

PubMed DOI Target Context # Activities
29456108 10.1016/j.bmcl.2018.02.013 Mus musculus 34
29456108 10.1016/j.bmcl.2018.02.013 Cavia porcellus 9
29456108 10.1016/j.bmcl.2018.02.013 ADMET 7
29456108 10.1016/j.bmcl.2018.02.013 Rattus norvegicus 7
29456108 10.1016/j.bmcl.2018.02.013 Canis familiaris 7
29456108 10.1016/j.bmcl.2018.02.013 Free fatty acid receptor 4 5
29456108 10.1016/j.bmcl.2018.02.013 Unchecked 3
29456108 10.1016/j.bmcl.2018.02.013 Free fatty acid receptor 1 2
29456108 10.1016/j.bmcl.2018.02.013 Cytochrome P450 3A4 1
29456108 10.1016/j.bmcl.2018.02.013 Cytochrome P450 2D6 1
29456108 10.1016/j.bmcl.2018.02.013 Cytochrome P450 1A2 1
29456108 10.1016/j.bmcl.2018.02.013 Cytochrome P450 2C9 1
29456108 10.1016/j.bmcl.2018.02.013 Cytochrome P450 2C19 1
29456108 10.1016/j.bmcl.2018.02.013 5-hydroxytryptamine receptor 2B 1
29456108 10.1016/j.bmcl.2018.02.013 5-hydroxytryptamine receptor 5A 1
29456108 10.1016/j.bmcl.2018.02.013 Sodium-dependent noradrenaline transporter 1

Data from ChEMBL 36 via Core Engine