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Compound Detail

CHEMBL1688486

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Cc1cccc(C)c1-c1cccc(COc2ccc(CCC(=O)O)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1688486
Phase Preclinical
Structure Type MOL
InChI Key ADLYBSSJKFIGDM-UHFFFAOYSA-N
2
Targets
7
Activities
2
Assay Types
1
PK Parameters
9
Publications
0
Known Names

Molecular Properties

360.4
MW (Da)
5.57
ALogP
2
HBA
1
HBD
46.5
PSA (Ų)
0.60
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 C24H24O3
MW 360.45
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.11

Activity Summary

EC50 5 meas. best 8.17
Ki 2 meas. best 7.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Free fatty acid receptor 1
CHEMBL4422
 EC50 8.17 7.9975 6.7 4
Free fatty acid receptor 1
CHEMBL1795180
 EC50 7.75 7.75 18.0 1
Free fatty acid receptor 1
CHEMBL1795180
 Ki 7.57 7.57 27.0 1
Free fatty acid receptor 1
CHEMBL4422
 Ki 7.34 7.34 46.0 1

Pharmacokinetic Data

Parameter Value Units Species
F 0.9 % Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Free fatty acid receptor 1 EC50 = 6.7 nM 8.17 Agonist activity at human GPR40 expressed in CHO cells by calcium flux assay 24835985
Free fatty acid receptor 1 EC50 = 8.0 nM 8.1 Agonist activity at human GPR40 expressed in CHO cells assessed as increase in i... 28277660
Free fatty acid receptor 1 EC50 = 8.8 nM 8.06 Agonist activity against human GPR40 expressed in CHO cells assessed as increase... 21319751
Free fatty acid receptor 1 EC50 = 18.0 nM 7.75 Agonist activity at rat GPR40 expressed in CHO cells by calcium flux assay 24835985
Free fatty acid receptor 1 EC50 = 22.0 nM 7.66 Agonist activity at human GPR40 receptor expressed in CHO cells assessed as incr... 22428944
Free fatty acid receptor 1 Ki = 27.0 nM 7.57 Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])phenylmethoxy]biphenyl-3-yl}met... 22428944
Free fatty acid receptor 1 Ki = 46.0 nM 7.34 Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])phenylmethoxy]biphenyl-3-yl}met... 22428944

Literature References

PubMed DOI Target Context # Activities
22428944 10.1021/jm2016123 Free fatty acid receptor 1 3
22428944 10.1021/jm2016123 ADMET 2
24835985 10.1016/j.bmcl.2014.04.065 Free fatty acid receptor 1 2
28277660 10.1021/acs.jmedchem.6b01357 Free fatty acid receptor 1 2
21319751 10.1021/jm101405t Free fatty acid receptor 1 1
22428944 10.1021/jm2016123 No relevant target 1
24835985 10.1016/j.bmcl.2014.04.065 No relevant target 1
24835985 10.1016/j.bmcl.2014.04.065 Unchecked 1
24835985 10.1016/j.bmcl.2014.04.065 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine