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Compound Detail

CHEMBL3629049

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Cc1cc(OCCCS(C)(=O)=O)ccc1-c1cccc(COc2ccc(OCC(=O)O)c(F)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3629049
Phase Preclinical
Structure Type MOL
InChI Key VBRNRWNSGONDTM-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

502.6
MW (Da)
4.66
ALogP
6
HBA
1
HBD
99.1
PSA (Ų)
0.36
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H27FO7S
MW 502.56
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.96

Activity Summary

EC50 2 meas. best 7.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Free fatty acid receptor 1
CHEMBL4422
 EC50 7.36 7.285 43.6 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Free fatty acid receptor 1 EC50 = 43.6 nM 7.36 Agonist activity at human FFA1 receptor expressed in CHO cells assessed as incre... 26482570
Free fatty acid receptor 1 EC50 = 61.0 nM 7.21 Agonist activity at human FFA1 expressed in CHO cells assessed as increase in ca... 35051813

Literature References

PubMed DOI Target Context # Activities
26482570 10.1016/j.bmc.2015.10.011 Mus musculus 3
26482570 10.1016/j.bmc.2015.10.011 Free fatty acid receptor 1 2
26482570 10.1016/j.bmc.2015.10.011 No relevant target 1
35051813 10.1016/j.bmc.2022.116615 Peroxisome proliferator-activated receptor gamma 1
35051813 10.1016/j.bmc.2022.116615 Free fatty acid receptor 1 1
35051813 10.1016/j.bmc.2022.116615 Peroxisome proliferator-activated receptor alpha 1
35051813 10.1016/j.bmc.2022.116615 Peroxisome proliferator-activated receptor delta 1
35051813 10.1016/j.bmc.2022.116615 Mus musculus 1

Data from ChEMBL 36 via Core Engine