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Compound Detail

CHEMBL2315528

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N#CCc1ccccc1C#Cc1ccc(CCC(=O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2315528
Phase Preclinical
Structure Type MOL
InChI Key AMKACOPNIVQTHQ-UHFFFAOYSA-N
3
Targets
10
Activities
2
Assay Types
22
PK Parameters
20
Publications
0
Known Names

Molecular Properties

289.3
MW (Da)
3.17
ALogP
2
HBA
1
HBD
61.1
PSA (Ų)
0.88
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H15NO2
MW 289.33
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.43

Activity Summary

EC50 9 meas. best 7.7
Ki 1 meas. best 6.69

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Free fatty acid receptor 1
CHEMBL4422
 EC50 7.7 7.3483 19.9 6
Free fatty acid receptor 1
CHEMBL4422
 Ki 6.69 6.69 204.2 1
Free fatty acid receptor 1
CHEMBL5411
 EC50 6.4 6.4 398.1 1
Free fatty acid receptor 4
CHEMBL5339
 EC50 6.11 5.715 776.2 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 12200.0 ng.hr.mL-1 Mus musculus
AUC 2900.0 ng.hr.mL-1 Mus musculus
AUC 12200.0 ng.hr.mL-1 Mus musculus
AUC 2900.0 ng.hr.mL-1 Mus musculus
CL 14.0 mL.min-1.kg-1 Mus musculus
CL 14.0 mL.min-1.kg-1 Mus musculus
Cmax 26810.22 nM Mus musculus
Cmax 17526.7 nM Mus musculus
Cmax 26810.22 nM Mus musculus
Cmax 17526.7 nM Mus musculus
F 105.0 % Mus musculus
F 105.0 % Mus musculus
T1/2 0.8333 hr Mus musculus
T1/2 0.2833 hr Mus musculus
T1/2 0.8333 hr Mus musculus
T1/2 0.2833 hr Mus musculus
Tmax 0.5 hr Mus musculus
Tmax 0.08333 hr Mus musculus
Tmax 0.5 hr Mus musculus
Tmax 0.08333 hr Mus musculus
Vd 0.35 L.kg-1 Mus musculus
Vd 0.35 L.kg-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Free fatty acid receptor 1 EC50 = 19.95 nM 7.7 Agonist activity at human FFA1 assessed as calcium mobilization measured for 50 ... 23294321
Free fatty acid receptor 1 EC50 = 20.0 nM 7.7 Agonist activity at human FFA1 assessed as calcium mobilization measured for 50 ... 23294321
Free fatty acid receptor 1 EC50 = 19.95 nM 7.7 Agonist activity at human FFA1 receptor transfected in human 1321N1 cells by cal... 23687558
Free fatty acid receptor 1 EC50 = 61.66 nM 7.21 Agonist activity at human C-terminal eYFP-tagged FFA1 receptor expressed in HEK-... 27074625
Free fatty acid receptor 1 EC50 = 69.18 nM 7.16 Agonist activity at C-terminal yellow fluorescent protein-fused human FFA1 recep... 23687558
Free fatty acid receptor 1 Ki = 204.17 nM 6.69 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 = 239.88 nM 6.62 Agonist activity at C-terminal yellow fluorescent protein-fused human FFA1 recep... 23687558
Free fatty acid receptor 1 EC50 = 398.11 nM 6.4 Agonist activity at mouse FFA1 23294321
Free fatty acid receptor 4 EC50 = 776.25 nM 6.11 Agonist activity at C-terminal yellow fluorescent protein-fused human FFA4 recep... 23687558
Free fatty acid receptor 4 EC50 = 4786.3 nM 5.32 Agonist activity at GPR120 (unknown origin) 23294321

Literature References

PubMed DOI Target Context # Activities
23294321 10.1021/jm301470a Mus musculus 13
23687558 10.1021/ml4000673 Mus musculus 12
23294321 10.1021/jm301470a Free fatty acid receptor 1 6
23294321 10.1021/jm301470a No relevant target 4
23687558 10.1021/ml4000673 Free fatty acid receptor 1 4
23294321 10.1021/jm301470a Unchecked 4
23294321 10.1021/jm301470a ADMET 3
23687558 10.1021/ml4000673 No relevant target 3
27074625 10.1021/acs.jmedchem.6b00202 Free fatty acid receptor 1 3
23687558 10.1021/ml4000673 ATP-dependent translocase ABCB1 2
23294321 10.1021/jm301470a HT-29 2
23687558 10.1021/ml4000673 Free fatty acid receptor 4 2
23294321 10.1021/jm301470a Cytochrome P450 2C9 1
23294321 10.1021/jm301470a Free fatty acid receptor 3 1
23294321 10.1021/jm301470a Plasma 1
23294321 10.1021/jm301470a Cytochrome P450 1A2 1
23294321 10.1021/jm301470a Cytochrome P450 2C19 1
23294321 10.1021/jm301470a Cytochrome P450 2D6 1
23294321 10.1021/jm301470a Cytochrome P450 3A4 1
23294321 10.1021/jm301470a Free fatty acid receptor 4 1

Data from ChEMBL 36 via Core Engine