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Compound Detail

CHEMBL455323

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O=C(O)CCNC(=O)c1ccc(CN(c2ccc3c(c2)Cc2ccccc2-3)c2nc(-c3ccc(OC(F)(F)F)cc3)cs2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL455323
Phase Preclinical
Structure Type MOL
InChI Key SVLDQMHFIWDPJO-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
5
PK Parameters
5
Publications
0
Known Names

Molecular Properties

629.7
MW (Da)
7.82
ALogP
6
HBA
2
HBD
91.8
PSA (Ų)
0.16
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 C34H26F3N3O4S
MW 629.66
Aromatic Rings 5
Heavy Atoms 45
NP-Likeness -1.11

Activity Summary

IC50 8 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glucagon receptor
CHEMBL1985
 IC50 7.3 7.265 50.0 2
Unchecked
CHEMBL612545
 IC50 7.21 7.21 62.0 1
Glucagon receptor
CHEMBL4773
 IC50 6.66 6.66 218.0 1
Gastric inhibitory polypeptide receptor
CHEMBL4383
 IC50 6.54 6.425 290.0 2
Hepatocyte
CHEMBL613690
 IC50 6.16 6.16 700.0 1
Glucagon receptor
CHEMBL4720
 IC50 5.75 5.75 1800.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 5.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 748.02 nM Rattus norvegicus
F 12.0 % Rattus norvegicus
T1/2 2.467 hr Rattus norvegicus
Tmax 5.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glucagon receptor IC50 = 50.0 nM 7.3 Displacement of [125I]porcine glucagon from human recombinant glucagon receptor ... 19385613
Glucagon receptor IC50 = 59.0 nM 7.23 Binding affinity to human recombinant glucagon receptor expressed in BHK cells b... 19385613
Unchecked IC50 = 62.0 nM 7.21 Binding affinity to glucagon receptor in monkey liver membrane by membrane filte... 19385613
Glucagon receptor IC50 = 218.0 nM 6.66 Binding affinity to glucagon receptor in mouse liver membrane by membrane filter... 19385613
Gastric inhibitory polypeptide receptor IC50 = 290.0 nM 6.54 Binding affinity to human recombinant GIPR expressed in BHK cells by membrane fi... 19385613
Gastric inhibitory polypeptide receptor IC50 = 488.0 nM 6.31 Displacement of [125I]porcine GIP from human recombinant GIPR receptor expressed... 19385613
Hepatocyte IC50 = 700.0 nM 6.16 Inhibition of glucagon-stimulated glucose production in human primary hepatocyte... 19385613
Glucagon receptor IC50 = 1800.0 nM 5.75 Binding affinity to glucagon receptor in rat liver membrane by membrane filter a... 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