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Compound Detail

CHEMBL1688465

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Cc1ccccc1-c1cccc(COc2ccc(CCC(=O)O)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1688465
Phase Preclinical
Structure Type MOL
InChI Key UYOFBWPHHSPSSM-UHFFFAOYSA-N
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

346.4
MW (Da)
5.26
ALogP
2
HBA
1
HBD
46.5
PSA (Ų)
0.63
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 C23H22O3
MW 346.43
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.33

Activity Summary

EC50 7 meas. best 7.78

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Free fatty acid receptor 1
CHEMBL4422
 EC50 7.78 7.095 16.6 6
Free fatty acid receptor 4
CHEMBL5339
 EC50 5.06 5.06 8709.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Free fatty acid receptor 1 EC50 = 16.6 nM 7.78 Agonist activity at FFAR1 expressed in HEK 293 cells assessed as beta-arrestin r... 22519963
Free fatty acid receptor 1 EC50 = 27.0 nM 7.57 Agonist activity against human GPR40 expressed in CHO cells assessed as increase... 21319751
Free fatty acid receptor 1 EC50 = 50.12 nM 7.3 Agonist activity at human FFA1 transfected in 1321N1 cells assessed as calcium m... 24900217
Free fatty acid receptor 1 EC50 = 81.28 nM 7.09 Agonist activity at human FFA1 transfected in 1321N1 cells assessed as calcium m... 24900217
Free fatty acid receptor 1 EC50 = 263.03 nM 6.58 Agonist activity at human FFA1 transfected in 1321N1 cells under serum-free cond... 24900217
Free fatty acid receptor 1 EC50 = 562.34 nM 6.25 Agonist activity at human FFA1 transfected in 1321N1 cells assessed as calcium m... 24900217
Free fatty acid receptor 4 EC50 = 8709.64 nM 5.06 Agonist activity at GPR120 expressed in HEK 293 cells assessed as beta-arrestin ... 22519963

Literature References

PubMed DOI Target Context # Activities
24900217 10.1021/ml100106c Free fatty acid receptor 1 5
24900217 10.1021/ml100106c Peroxisome proliferator-activated receptor gamma 2
22519963 10.1021/jm300215x Free fatty acid receptor 4 2
22519963 10.1021/jm300215x Free fatty acid receptor 1 2
21319751 10.1021/jm101405t Free fatty acid receptor 1 1
24900217 10.1021/ml100106c Free fatty acid receptor 3 1
24900217 10.1021/ml100106c Free fatty acid receptor 2 1
24900217 10.1021/ml100106c Unchecked 1

Data from ChEMBL 36 via Core Engine