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Compound Detail

CHEMBL488384

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O=C(O)CCc1ccc(C#Cc2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL488384
Phase Preclinical
Structure Type MOL
InChI Key ZOWBFTGCXGCEGY-UHFFFAOYSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

250.3
MW (Da)
3.10
ALogP
1
HBA
1
HBD
37.3
PSA (Ų)
0.85
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H14O2
MW 250.30
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -0.26

Activity Summary

EC50 8 meas. best 7.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Free fatty acid receptor 1
CHEMBL4422
 EC50 7.02 6.8067 95.5 6
Free fatty acid receptor 4
CHEMBL5339
 EC50 5.07 5.07 8511.4 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Free fatty acid receptor 1 EC50 = 95.5 nM 7.02 Agonist activity at human FFA1 expressed in human 1321N1 cells by calcium fluore... 18947221
Free fatty acid receptor 1 EC50 = 96.0 nM 7.02 Agonist activity at human FFA1 expressed in human 1321N1 cells by calcium fluore... 18947221
Free fatty acid receptor 1 EC50 = 199.53 nM 6.7 Agonist activity at human FFA1 transfected in 1321N1 cells assessed as calcium m... 24900217
Free fatty acid receptor 1 EC50 = 199.53 nM 6.7 Agonist activity at human FFA1 receptor expressed in human 1321N1 cells assessed... 21854074
Free fatty acid receptor 1 EC50 = 199.53 nM 6.7 Agonist activity at human FFA1 receptor transfected in human 1321N1 cells by cal... 23687558
Free fatty acid receptor 1 EC50 = 199.53 nM 6.7 Agonist activity at human FFA1 receptor expressed in human 1321N1 cells measured... 26928019
Free fatty acid receptor 4 EC50 = 8511.38 nM 5.07 Agonist activity at C-terminal yellow fluorescent protein-fused human FFA4 recep... 23687558
Free fatty acid receptor 4 EC50 = 8511.38 nM 5.07 Agonist activity at human C-terminal YFP-tagged FFA4 receptor expressed in HEK29... 26928019

Literature References

PubMed DOI Target Context # Activities
18947221 10.1021/jm8010178 Free fatty acid receptor 1 3
24900217 10.1021/ml100106c Free fatty acid receptor 1 2
21854074 10.1021/jm2005699 Free fatty acid receptor 1 2
23687558 10.1021/ml4000673 Free fatty acid receptor 4 2
23687558 10.1021/ml4000673 Free fatty acid receptor 1 2
26928019 10.1021/acs.jmedchem.5b01962 Free fatty acid receptor 1 2
26928019 10.1021/acs.jmedchem.5b01962 Free fatty acid receptor 4 2
18947221 10.1021/jm8010178 Free fatty acid receptor 2 1
18947221 10.1021/jm8010178 Free fatty acid receptor 3 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 Peroxisome proliferator-activated receptor gamma 1
24900217 10.1021/ml100106c Unchecked 1

Data from ChEMBL 36 via Core Engine