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Compound Detail

CHEMBL5191519

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CCn1cncc1Cn1c(CN2CCC(c3cccc(OCc4ccc(F)cc4F)n3)CC2)nc2ccc(C(=O)O)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5191519
Phase Preclinical
Structure Type MOL
InChI Key IFXPEJAGKQFBER-UHFFFAOYSA-N
1
Targets
7
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

586.6
MW (Da)
5.63
ALogP
8
HBA
1
HBD
98.3
PSA (Ų)
0.23
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H32F2N6O3
MW 586.64
Aromatic Rings 5
Heavy Atoms 43
NP-Likeness -1.61

Activity Summary

EC50 6 meas. best 9.33
Ki 1 meas. best 7.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glucagon-like peptide 1 receptor
CHEMBL1784
 EC50 9.33 7.9383 0.5 6
Glucagon-like peptide 1 receptor
CHEMBL1784
 Ki 7.29 7.29 51.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glucagon-like peptide 1 receptor EC50 = 0.47 nM 9.33 CHO GLP-1R Clone H6-Assay 1: GLP-1R-mediated agonist activity was determined wit... -
Glucagon-like peptide 1 receptor EC50 = 0.75 nM 9.12 Agonist activity at human GLP-1R expressed in CHO-K1 cells assessed as cAMP accu... 35647711
Glucagon-like peptide 1 receptor EC50 = 5.0 nM 8.3 CHO GLP-1R Clone C6-Assay 2: GLP-1R-mediated agonist activity was determined wit... -
Glucagon-like peptide 1 receptor EC50 = 8.6 nM 8.07 Agonist activity at GLP-1R (unknown origin) expressed in candidate selection CHO... 35647711
Glucagon-like peptide 1 receptor Ki = 51.0 nM 7.29 Displacement of [3H]PF-06883365 from FAP-tagged human GLP-1R expressed in CHO ce... 35647711
Glucagon-like peptide 1 receptor EC50 = 250.0 nM 6.6 Agonist activity at human GLP-1R expressed in PathHunter CHO-K1 GLP1R beta-arres... 35647711
Glucagon-like peptide 1 receptor EC50 = 610.0 nM 6.21 Agonist activity at human GLP-1R expressed in PathHunter CHO-K1 GLP1R beta-arres... 35647711

Literature References

PubMed DOI Target Context # Activities
35647711 10.1021/acs.jmedchem.1c01856 Glucagon-like peptide 1 receptor 9

Data from ChEMBL 36 via Core Engine