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Compound Detail

CHEMBL5182388

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Cn1c(CN2CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC2)nc2ccc(C(=O)O)nc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5182388
Phase Preclinical
Structure Type MOL
InChI Key ZFDHZDONBOMVLZ-UHFFFAOYSA-N
1
Targets
7
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names

Molecular Properties

510.0
MW (Da)
4.81
ALogP
7
HBA
1
HBD
93.4
PSA (Ų)
0.38
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H25ClFN5O3
MW 509.97
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.63

Activity Summary

EC50 7 meas. best 8.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glucagon-like peptide 1 receptor
CHEMBL1784
 EC50 8.17 6.77 6.7 7

Pharmacokinetic Data

Parameter Value Units Species
CL 29.0 mL.min-1.kg-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glucagon-like peptide 1 receptor EC50 = 6.7 nM 8.17 Agonist activity at human GLP-1R expressed in CHO-K1 cells assessed as cAMP accu... 35647711
Glucagon-like peptide 1 receptor EC50 = 6.71 nM 8.17 Activation of GLP-1R (unknown origin) 38959726
Glucagon-like peptide 1 receptor EC50 = 90.0 nM 7.05 CHO GLP-1R Clone H6-Assay 1: GLP-1R-mediated agonist activity was determined wit... -
Glucagon-like peptide 1 receptor EC50 = 95.0 nM 7.02 Agonist activity at human GLP-1R expressed in CHO-K1 cells assessed as cAMP accu... 35647711
Glucagon-like peptide 1 receptor EC50 = 1800.0 nM 5.75 CHO GLP-1R Clone C6-Assay 2: GLP-1R-mediated agonist activity was determined wit... -
Glucagon-like peptide 1 receptor EC50 = 2100.0 nM 5.68 Agonist activity at GLP-1R (unknown origin) expressed in candidate selection CHO... 35647711
Glucagon-like peptide 1 receptor EC50 = 2800.0 nM 5.55 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
35647711 10.1021/acs.jmedchem.1c01856 ADMET 2
35647711 10.1021/acs.jmedchem.1c01856 No relevant target 1
35647711 10.1021/acs.jmedchem.1c01856 Voltage-gated inwardly rectifying potassium channel KCNH2 1
38959726 10.1016/j.ejmech.2024.116632 Glucagon-like peptide 1 receptor 1

Data from ChEMBL 36 via Core Engine