Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL461384

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC(C)c1noc(C2CCN(c3ncnc(Nc4ccc(S(C)(=O)=O)cc4F)c3[N+](=O)[O-])CC2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL461384
Phase Preclinical
Structure Type MOL
InChI Key DGBKNTVAKIFYNU-UHFFFAOYSA-N
2
Targets
8
Activities
1
Assay Types
10
PK Parameters
17
Publications
0
Known Names

Molecular Properties

505.5
MW (Da)
3.56
ALogP
11
HBA
1
HBD
157.2
PSA (Ų)
0.37
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24FN7O5S
MW 505.53
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -2.21

Activity Summary

EC50 8 meas. best 9.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glucose-dependent insulinotropic receptor
CHEMBL5652
 EC50 9.19 7.5386 0.7 7
Unchecked
CHEMBL612545
 EC50 8.33 8.33 4.7 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 19803.0 ng.hr.mL-1 Mus musculus
AUC 263.0 ng.hr.mL-1 Rattus norvegicus
Cmax 9841.16 nM Mus musculus
Cmax 249.24 nM Rattus norvegicus
Cmax 250.0 nM Rattus norvegicus
F 12.0 % Rattus norvegicus
T1/2 3.4 hr Mus musculus
T1/2 1.1 hr Rattus norvegicus
Tmax 0.5 hr Mus musculus
Tmax 1.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glucose-dependent insulinotropic receptor EC50 = 0.65 nM 9.19 Agonist activity at human GPR119 by melanophore assay 21444206
Glucose-dependent insulinotropic receptor EC50 = 0.68 nM 9.17 Agonist activity at CPR119 transfected in Xenopus dermal melanophore assessed as... 18698756
Unchecked EC50 = 4.7 nM 8.33 Agonist activity at GPR119 in hamster HIT-T15 cells stimulation of assessed as c... 18698756
Glucose-dependent insulinotropic receptor EC50 = 4.78 nM 8.32 Agonist activity at recombinant human GPR119 expressed in HEK293 cells after 24 ... 31630858
Glucose-dependent insulinotropic receptor EC50 = 6.0 nM 8.22 Agonist activity at human GPR119 stably transfected in CHO-K1 cells assessed as ... 33611013
Glucose-dependent insulinotropic receptor EC50 = 640.0 nM 6.19 Agonist activity at CREB-LBD and Gal4-DBD fused recombinant human GPR119 express... 31926470
Glucose-dependent insulinotropic receptor EC50 = 700.0 nM 6.16 Agonist activity at CREB-LBD and GAL4-DBD fused human GPR119 expressed in HEK293... 27560285
Glucose-dependent insulinotropic receptor EC50 = 3000.0 nM 5.52 Agonist activity at human GPR119 overexpressed in CHO cells assessed as stimulat... 24751443

Literature References

PubMed DOI Target Context # Activities
18698756 10.1021/jm8006867 Mus musculus 7
18698756 10.1021/jm8006867 Rattus norvegicus 7
18698756 10.1021/jm8006867 Unchecked 4
18698756 10.1021/jm8006867 Glucose-dependent insulinotropic receptor 3
24751443 10.1016/j.bmcl.2014.03.023 Glucose-dependent insulinotropic receptor 2
33611013 10.1016/j.bmc.2021.116071 Glucose-dependent insulinotropic receptor 2
31926470 10.1016/j.ejmech.2019.112017 Glucose-dependent insulinotropic receptor 2
27560285 10.1016/j.ejmech.2016.08.023 Unchecked 2
- 10.6019/CHEMBL3301361 ADMET 2
22264481 10.1016/j.bmcl.2011.12.092 Glucose-dependent insulinotropic receptor 1
26048791 10.1016/j.bmcl.2015.04.102 Mus musculus 1
21444206 10.1016/j.bmcl.2011.03.007 Glucose-dependent insulinotropic receptor 1
27560285 10.1016/j.ejmech.2016.08.023 Glucose-dependent insulinotropic receptor 1
31630858 10.1016/j.bmcl.2019.126707 Glucose-dependent insulinotropic receptor 1
18698756 10.1021/jm8006867 Dipeptidyl peptidase 4 1
18698756 10.1021/jm8006867 Voltage-gated inwardly rectifying potassium channel KCNH2 1
38352825 10.1021/acsmedchemlett.3c00263 EndoC-betaH1 1

Data from ChEMBL 36 via Core Engine