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Compound Detail

CHEMBL492605

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

Basic Information

ChEMBL ID CHEMBL492605
Phase Preclinical
Structure Type MOL
InChI Key WFUXVTIXEWVFED-UHFFFAOYSA-N
5
Targets
7
Activities
1
Assay Types
5
PK Parameters
5
Publications
0
Known Names

Molecular Properties

565.6
MW (Da)
6.86
ALogP
5
HBA
2
HBD
82.5
PSA (Ų)
0.23
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H26F3N3O3S
MW 565.62
Aromatic Rings 4
Heavy Atoms 40
NP-Likeness -1.29

Activity Summary

IC50 7 meas. best 7.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glucagon receptor
CHEMBL1985
 IC50 7.19 7.13 64.0 2
Unchecked
CHEMBL612545
 IC50 7.09 7.09 81.0 1
Gastric inhibitory polypeptide receptor
CHEMBL4383
 IC50 6.29 6.125 510.0 2
Glucagon receptor
CHEMBL4773
 IC50 6.08 6.08 830.0 1
Glucagon receptor
CHEMBL4720
 IC50 5.27 5.27 5400.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 13.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 1626.53 nM Rattus norvegicus
F 89.0 % Rattus norvegicus
T1/2 2.183 hr Rattus norvegicus
Tmax 1.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glucagon receptor IC50 = 64.0 nM 7.19 Binding affinity to human recombinant glucagon receptor expressed in BHK cells b... 19385613
Unchecked IC50 = 81.0 nM 7.09 Binding affinity to glucagon receptor in monkey liver membrane by membrane filte... 19385613
Glucagon receptor IC50 = 86.0 nM 7.07 Displacement of [125I]porcine glucagon from human recombinant glucagon receptor ... 19385613
Gastric inhibitory polypeptide receptor IC50 = 510.0 nM 6.29 Binding affinity to human recombinant GIPR expressed in BHK cells by membrane fi... 19385613
Glucagon receptor IC50 = 830.0 nM 6.08 Binding affinity to glucagon receptor in mouse liver membrane by membrane filter... 19385613
Gastric inhibitory polypeptide receptor IC50 = 1095.0 nM 5.96 Displacement of [125I]porcine GIP from human recombinant GIPR receptor expressed... 19385613
Glucagon receptor IC50 = 5400.0 nM 5.27 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