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Compound Detail

CHEMBL2164242

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Cc1cc(OCCCS(C)(=O)=O)ccc1-c1cccc(CNc2ccc(CCC(=O)O)c(F)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2164242
Phase Preclinical
Structure Type MOL
InChI Key ODIHLEYTPVYAPY-UHFFFAOYSA-N
3
Targets
7
Activities
2
Assay Types
3
PK Parameters
9
Publications
0
Known Names

Molecular Properties

499.6
MW (Da)
5.24
ALogP
5
HBA
2
HBD
92.7
PSA (Ų)
0.33
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 C27H30FNO5S
MW 499.60
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.04

Activity Summary

EC50 6 meas. best 8.04
Ki 1 meas. best 8.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Free fatty acid receptor 1
CHEMBL4422
 Ki 8.36 8.36 4.4 1
Free fatty acid receptor 1
CHEMBL4422
 EC50 8.04 7.235 9.1 4
Free fatty acid receptor 1
CHEMBL1795180
 EC50 6.74 6.74 182.0 1
Free fatty acid receptor 4
CHEMBL5339
 EC50 4.36 4.36 43651.6 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 5202.0 ng.hr.mL-1 Mus musculus
Cmax 17510.01 nM Mus musculus
Tmax 0.25 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Free fatty acid receptor 1 Ki = 4.365 nM 8.36 Displacement of 3-(2-Fluoro-4-((2'-methyl-4'-(2-(2-((7-nitrobenzo[c][1,2,5]-oxad... 27074625
Free fatty acid receptor 1 EC50 = 9.12 nM 8.04 Agonist activity at human GPR40 expressed in Flp-InTM T-RexTM HEK293 cells asses... 22724451
Free fatty acid receptor 1 EC50 = 14.13 nM 7.85 Agonist activity at human C-terminal eYFP-tagged FFA1 receptor expressed in HEK-... 27074625
Free fatty acid receptor 1 EC50 = 45.71 nM 7.34 Agonist activity at human GPR40 expressed in HEK293 cells assessed as receptor a... 22724451
Free fatty acid receptor 1 EC50 = 181.97 nM 6.74 Agonist activity at GPR40 in rat INS-1E cells assessed as receptor activation by... 22724451
Free fatty acid receptor 1 EC50 = 1949.84 nM 5.71 Agonist activity at human GPR40 expressed in HEK293 cells assessed as receptor a... 22724451
Free fatty acid receptor 4 EC50 = 43651.58 nM 4.36 Agonist activity at GPR120 assessed as stimulation of calcium mobilization 22724451

Literature References

PubMed DOI Target Context # Activities
22724451 10.1021/jm3002026 Free fatty acid receptor 1 8
22724451 10.1021/jm3002026 Mus musculus 3
27074625 10.1021/acs.jmedchem.6b00202 Free fatty acid receptor 1 3
22724451 10.1021/jm3002026 Free fatty acid receptor 4 2
22724451 10.1021/jm3002026 Unchecked 1
22724451 10.1021/jm3002026 Free fatty acid receptor 3 1
22724451 10.1021/jm3002026 Free fatty acid receptor 2 1
22724451 10.1021/jm3002026 Liver microsomes 1
22724451 10.1021/jm3002026 No relevant target 1

Data from ChEMBL 36 via Core Engine