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Compound Detail

CHEMBL4791842

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CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCC4(CCc5ccccc54)CC3)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4791842
Phase Preclinical
Structure Type MOL
InChI Key WKVVLTUTCPYXBP-LJAQVGFWSA-N
3
Targets
7
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

493.6
MW (Da)
6.33
ALogP
3
HBA
1
HBD
49.8
PSA (Ų)
0.37
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H35NO3
MW 493.65
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -0.23

Activity Summary

EC50 5 meas. best 9.06
Kd 1 meas. best 8.66
Ki 1 meas. best 8.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Free fatty acid receptor 1
CHEMBL5411
 EC50 9.06 9.06 0.9 1
Free fatty acid receptor 1
CHEMBL1795180
 EC50 8.89 8.89 1.3 1
Free fatty acid receptor 1
CHEMBL4422
 Kd 8.66 8.66 2.2 1
Free fatty acid receptor 1
CHEMBL4422
 Ki 8.34 8.34 4.6 1
Free fatty acid receptor 1
CHEMBL4422
 EC50 8.21 7.9633 6.2 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Free fatty acid receptor 1 EC50 = 0.88 nM 9.06 Agonist activity at Prolink-tagged mouse GPR40 fused with EA-tagged beta-arresti... 27749056
Free fatty acid receptor 1 EC50 = 1.3 nM 8.89 Agonist activity at Prolink-tagged rat GPR40 fused with EA-tagged beta-arrestin ... 27749056
Free fatty acid receptor 1 Kd = 2.2 nM 8.66 Displacement of [3H]-(S)-2-(6-((2',6'-dimethyl-4'-(3-(methylsulfonyl)propoxy)bip... 27749056
Free fatty acid receptor 1 Ki = 4.6 nM 8.34 Displacement of [3H]-TAK-875 from human recombinant full-length GPR40 expressed ... 27749056
Free fatty acid receptor 1 EC50 = 6.2 nM 8.21 Agonist activity at human recombinant full length GPR40 overexpressed in human H... 27749056
Free fatty acid receptor 1 EC50 = 11.0 nM 7.96 Agonist activity at human recombinant full-length Prolink-tagged GPR40 fused wit... 27749056
Free fatty acid receptor 1 EC50 = 19.0 nM 7.72 Agonist activity at human recombinant full length GPR40 overexpressed in human H... 27749056

Literature References

PubMed DOI Target Context # Activities
27749056 10.1021/acs.jmedchem.6b00892 Free fatty acid receptor 1 15
27749056 10.1021/acs.jmedchem.6b00892 No relevant target 2
27749056 10.1021/acs.jmedchem.6b00892 Mus musculus 1
27749056 10.1021/acs.jmedchem.6b00892 ADMET 1
27749056 10.1021/acs.jmedchem.6b00892 Peroxisome proliferator-activated receptor alpha 1
27749056 10.1021/acs.jmedchem.6b00892 Peroxisome proliferator-activated receptor delta 1
27749056 10.1021/acs.jmedchem.6b00892 Peroxisome proliferator-activated receptor gamma 1

Data from ChEMBL 36 via Core Engine