Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4780641

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCC4(CC3)CN(C)c3ccccc34)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4780641
Phase Preclinical
Structure Type MOL
InChI Key QRCCYPSGLCYDNW-NDEPHWFRSA-N
3
Targets
7
Activities
3
Assay Types
1
PK Parameters
7
Publications
0
Known Names

Molecular Properties

508.7
MW (Da)
5.83
ALogP
4
HBA
1
HBD
53.0
PSA (Ų)
0.39
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H36N2O3
MW 508.66
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -0.21

Activity Summary

EC50 5 meas. best 8.48
Kd 1 meas. best 8.02
Ki 1 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Free fatty acid receptor 1
CHEMBL5411
 EC50 8.48 8.48 3.3 1
Free fatty acid receptor 1
CHEMBL1795180
 EC50 8.26 8.26 5.5 1
Free fatty acid receptor 1
CHEMBL4422
 Kd 8.02 8.02 9.5 1
Free fatty acid receptor 1
CHEMBL4422
 Ki 7.96 7.96 11.0 1
Free fatty acid receptor 1
CHEMBL4422
 EC50 7.92 7.4767 12.0 3

Pharmacokinetic Data

Parameter Value Units Species
AUC 1029.0 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 = 3.3 nM 8.48 Agonist activity at Prolink-tagged mouse GPR40 fused with EA-tagged beta-arresti... 27749056
Free fatty acid receptor 1 EC50 = 5.5 nM 8.26 Agonist activity at Prolink-tagged rat GPR40 fused with EA-tagged beta-arrestin ... 27749056
Free fatty acid receptor 1 Kd = 9.5 nM 8.02 Displacement of [3H]-(S)-2-(6-((2',6'-dimethyl-4'-(3-(methylsulfonyl)propoxy)bip... 27749056
Free fatty acid receptor 1 Ki = 11.0 nM 7.96 Displacement of [3H]-TAK-875 from human recombinant full-length GPR40 expressed ... 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
Free fatty acid receptor 1 EC50 = 55.0 nM 7.26 Agonist activity at human recombinant full length GPR40 overexpressed in human H... 27749056
Free fatty acid receptor 1 EC50 = 56.0 nM 7.25 Agonist activity at human recombinant full-length Prolink-tagged GPR40 fused wit... 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 2
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