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Compound Detail

CHEMBL471580

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O=C(O)CCNC(=O)c1ccc(CN(c2ccc(Cl)cc2)c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL471580
Phase Preclinical
Structure Type MOL
InChI Key KOVJJWYJLGKJAI-UHFFFAOYSA-N
6
Targets
11
Activities
1
Assay Types
10
PK Parameters
6
Publications
0
Known Names

Molecular Properties

560.0
MW (Da)
7.03
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 C27H21ClF3N3O3S
MW 560.00
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -1.47

Activity Summary

IC50 11 meas. best 7.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.29 6.4725 51.0 4
Glucagon receptor
CHEMBL1985
 IC50 7.28 7.2 53.0 2
Glucagon receptor
CHEMBL4773
 IC50 6.43 6.43 372.0 1
Gastric inhibitory polypeptide receptor
CHEMBL4383
 IC50 6.39 6.29 410.0 2
Glucagon receptor
CHEMBL4720
 IC50 5.85 5.85 1400.0 1
Hepatocyte
CHEMBL613690
 IC50 5.57 5.57 2700.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 5.0 mL.min-1.kg-1 Rattus norvegicus
CL 4.66 mL.min-1.kg-1 Canis lupus familiaris
Cmax 385.71 nM Rattus norvegicus
Cmax 214.29 nM Canis lupus familiaris
F 13.0 % Rattus norvegicus
F 16.0 % Canis lupus familiaris
T1/2 2.25 hr Rattus norvegicus
T1/2 1.333 hr Canis lupus familiaris
Tmax 1.5 hr Rattus norvegicus
Tmax 1.75 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 51.0 nM 7.29 Binding affinity to glucagon receptor in monkey liver membrane by membrane filte... 19385613
Glucagon receptor IC50 = 53.0 nM 7.28 Binding affinity to human recombinant glucagon receptor expressed in BHK cells b... 19385613
Unchecked IC50 = 68.0 nM 7.17 Binding affinity to glucagon receptor in dog liver membrane by membrane filter a... 19385613
Glucagon receptor IC50 = 76.0 nM 7.12 Displacement of [125I]porcine glucagon from human recombinant glucagon receptor ... 19385613
Glucagon receptor IC50 = 372.0 nM 6.43 Binding affinity to glucagon receptor in mouse liver membrane by membrane filter... 19385613
Gastric inhibitory polypeptide receptor IC50 = 410.0 nM 6.39 Binding affinity to human recombinant GIPR expressed in BHK cells by membrane fi... 19385613
Gastric inhibitory polypeptide receptor IC50 = 649.0 nM 6.19 Displacement of [125I]porcine GIP from human recombinant GIPR receptor expressed... 19385613
Unchecked IC50 = 943.0 nM 6.03 Binding affinity to glucagon receptor in rabbit liver membrane by membrane filte... 19385613
Glucagon receptor IC50 = 1400.0 nM 5.85 Binding affinity to glucagon receptor in rat liver membrane by membrane filter a... 19385613
Hepatocyte IC50 = 2700.0 nM 5.57 Inhibition of glucagon-stimulated glucose production in human primary hepatocyte... 19385613
Unchecked IC50 = 4000.0 nM 5.4 Binding affinity to glucagon receptor in pig liver membrane by membrane filter a... 19385613

Literature References

PubMed DOI Target Context # Activities
19385613 10.1021/jm8016249 Unchecked 6
19385613 10.1021/jm8016249 Rattus norvegicus 5
19385613 10.1021/jm8016249 Canis familiaris 5
19385613 10.1021/jm8016249 Glucagon receptor 4
19385613 10.1021/jm8016249 Gastric inhibitory polypeptide receptor 2
19385613 10.1021/jm8016249 Hepatocyte 2

Data from ChEMBL 36 via Core Engine