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Compound Detail

CHEMBL446821

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O=C(O)CCNC(=O)c1ccc(CN(c2ccc3c(c2)CCC3)c2nc(-c3ccc(OC(F)(F)F)cc3)cs2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL446821
Phase Preclinical
Structure Type MOL
InChI Key YZUIGWQMHIUXNA-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
5
PK Parameters
5
Publications
0
Known Names

Molecular Properties

581.6
MW (Da)
6.74
ALogP
6
HBA
2
HBD
91.8
PSA (Ų)
0.22
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H26F3N3O4S
MW 581.62
Aromatic Rings 4
Heavy Atoms 41
NP-Likeness -1.24

Activity Summary

IC50 8 meas. best 7.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glucagon receptor
CHEMBL1985
 IC50 7.07 7.045 85.0 2
Unchecked
CHEMBL612545
 IC50 7.03 7.03 94.0 1
Glucagon receptor
CHEMBL4773
 IC50 6.17 6.17 680.0 1
Gastric inhibitory polypeptide receptor
CHEMBL4383
 IC50 6.11 6.065 770.0 2
Glucagon receptor
CHEMBL4720
 IC50 5.36 5.36 4400.0 1
Hepatocyte
CHEMBL613690
 IC50 5.07 5.07 8600.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 15.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 1210.41 nM Rattus norvegicus
F 87.0 % Rattus norvegicus
T1/2 1.017 hr Rattus norvegicus
Tmax 4.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glucagon receptor IC50 = 85.0 nM 7.07 Displacement of [125I]porcine glucagon from human recombinant glucagon receptor ... 19385613
Unchecked IC50 = 94.0 nM 7.03 Binding affinity to glucagon receptor in monkey liver membrane by membrane filte... 19385613
Glucagon receptor IC50 = 96.0 nM 7.02 Binding affinity to human recombinant glucagon receptor expressed in BHK cells b... 19385613
Glucagon receptor IC50 = 680.0 nM 6.17 Binding affinity to glucagon receptor in mouse liver membrane by membrane filter... 19385613
Gastric inhibitory polypeptide receptor IC50 = 770.0 nM 6.11 Binding affinity to human recombinant GIPR expressed in BHK cells by membrane fi... 19385613
Gastric inhibitory polypeptide receptor IC50 = 950.0 nM 6.02 Displacement of [125I]porcine GIP from human recombinant GIPR receptor expressed... 19385613
Glucagon receptor IC50 = 4400.0 nM 5.36 Binding affinity to glucagon receptor in rat liver membrane by membrane filter a... 19385613
Hepatocyte IC50 = 8600.0 nM 5.07 Inhibition of glucagon-stimulated glucose production in human primary hepatocyte... 19385613

Literature References

PubMed DOI Target Context # Activities
19385613 10.1021/jm8016249 Rattus norvegicus 5
19385613 10.1021/jm8016249 Glucagon receptor 4
19385613 10.1021/jm8016249 Unchecked 3
19385613 10.1021/jm8016249 Gastric inhibitory polypeptide receptor 2
19385613 10.1021/jm8016249 Hepatocyte 2

Data from ChEMBL 36 via Core Engine