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Compound Detail

CHEMBL4065397

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COc1ccc(C(F)(F)F)cc1COc1ccc(CCC(=O)O)cc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4065397
Phase Preclinical
Structure Type MOL
InChI Key UUOBFCXKSUXTJS-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
6
PK Parameters
8
Publications
0
Known Names

Molecular Properties

368.4
MW (Da)
4.62
ALogP
3
HBA
1
HBD
55.8
PSA (Ų)
0.77
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H19F3O4
MW 368.35
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.66

Activity Summary

EC50 8 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Free fatty acid receptor 4
CHEMBL2052036
 EC50 7.16 7.16 70.0 1
Free fatty acid receptor 4
CHEMBL3309099
 EC50 6.64 6.64 230.0 1
Free fatty acid receptor 4
CHEMBL5339
 EC50 6.52 6.51 299.0 2
Free fatty acid receptor 1
CHEMBL5411
 EC50 5.21 5.21 6213.0 1
Free fatty acid receptor 1
CHEMBL4422
 EC50 4.93 4.915 11800.0 2
Free fatty acid receptor 2
CHEMBL5493
 EC50 4.6 4.6 25312.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 3618.0 ng.hr.mL-1 Mus musculus
AUC 9438.0 ng.hr.mL-1 Mus musculus
CL 20.0 mL.min-1.kg-1 Mus musculus
Cmax 18403.69 nM Mus musculus
F 110.0 % Mus musculus
T1/2 1.7 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Free fatty acid receptor 4 EC50 = 70.0 nM 7.16 Agonist activity at mouse FFA4 receptor 28148462
Free fatty acid receptor 4 EC50 = 230.0 nM 6.64 Agonist activity at rat FFA4 receptor 28148462
Free fatty acid receptor 4 EC50 = 299.0 nM 6.52 Agonist activity at human FFA4 receptor expressed in human U2OS cells co-express... 28148462
Free fatty acid receptor 4 EC50 = 316.23 nM 6.5 Agonist activity at human FFA4 receptor expressed in human U2OS cells co-express... 28148462
Free fatty acid receptor 1 EC50 = 6213.0 nM 5.21 Agonist activity at mouse FFA1 receptor 28148462
Free fatty acid receptor 1 EC50 = 11800.0 nM 4.93 Agonist activity at human FFA1 receptor expressed in human U2OS cells co-express... 28148462
Free fatty acid receptor 1 EC50 = 12589.25 nM 4.9 Agonist activity at human FFA1 receptor expressed in human U2OS cells co-express... 28148462
Free fatty acid receptor 2 EC50 = 25312.0 nM 4.6 Agonist activity at human FFA2 receptor by FLIPR assay 28148462

Literature References

PubMed DOI Target Context # Activities
28148462 10.1016/j.bmcl.2017.01.034 Mus musculus 8
28148462 10.1016/j.bmcl.2017.01.034 Free fatty acid receptor 4 7
28148462 10.1016/j.bmcl.2017.01.034 Free fatty acid receptor 1 6
28148462 10.1016/j.bmcl.2017.01.034 Unchecked 3
28148462 10.1016/j.bmcl.2017.01.034 Free fatty acid receptor 2 2
28148462 10.1016/j.bmcl.2017.01.034 Rattus norvegicus 2
28148462 10.1016/j.bmcl.2017.01.034 Plasma 1
28148462 10.1016/j.bmcl.2017.01.034 Free fatty acid receptor 3 1

Data from ChEMBL 36 via Core Engine