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Compound Detail

CHEMBL4782004

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CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCC4(C=Cc5ccccc54)CC3)s2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4782004
Phase Preclinical
Structure Type MOL
InChI Key YSVQUSMRABAJAR-VWLOTQADSA-N
3
Targets
7
Activities
3
Assay Types
1
PK Parameters
7
Publications
0
Known Names

Molecular Properties

497.7
MW (Da)
6.47
ALogP
4
HBA
1
HBD
49.8
PSA (Ų)
0.36
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 C31H31NO3S
MW 497.66
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -0.19

Activity Summary

EC50 5 meas. best 9.34
Kd 1 meas. best 8.7
Ki 1 meas. best 8.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Free fatty acid receptor 1
CHEMBL5411
 EC50 9.34 9.34 0.5 1
Free fatty acid receptor 1
CHEMBL4422
 EC50 9.22 8.4733 0.6 3
Free fatty acid receptor 1
CHEMBL1795180
 EC50 9.03 9.03 0.9 1
Free fatty acid receptor 1
CHEMBL4422
 Kd 8.7 8.7 2.0 1
Free fatty acid receptor 1
CHEMBL4422
 Ki 8.32 8.32 4.8 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1055.0 ng.hr.mL-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 = 0.46 nM 9.34 Agonist activity at Prolink-tagged mouse GPR40 fused with EA-tagged beta-arresti... 27749056
Free fatty acid receptor 1 EC50 = 0.6 nM 9.22 Agonist activity at human recombinant full length GPR40 overexpressed in human H... 27749056
Free fatty acid receptor 1 EC50 = 0.93 nM 9.03 Agonist activity at Prolink-tagged rat GPR40 fused with EA-tagged beta-arrestin ... 27749056
Free fatty acid receptor 1 Kd = 2.0 nM 8.7 Displacement of [3H]-(S)-2-(6-((2',6'-dimethyl-4'-(3-(methylsulfonyl)propoxy)bip... 27749056
Free fatty acid receptor 1 Ki = 4.8 nM 8.32 Displacement of [3H]-TAK-875 from human recombinant full-length GPR40 expressed ... 27749056
Free fatty acid receptor 1 EC50 = 5.3 nM 8.28 Agonist activity at human recombinant full-length Prolink-tagged GPR40 fused wit... 27749056
Free fatty acid receptor 1 EC50 = 12.0 nM 7.92 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 ADMET 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 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