Compound Detail
CHEMBL3598101
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CS(=O)(=O)c1cnc(O[C@H]2CC[C@H](OC3CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC3)CC2)cn1
Basic Information
| ChEMBL ID | CHEMBL3598101 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UELPEIDTYUYPHA-JOCQHMNTSA-N |
2
Targets
3
Activities
1
Assay Types
3
PK Parameters
4
Publications
0
Known Names
Molecular Properties
549.5
MW (Da)
3.68
ALogP
8
HBA
0
HBD
107.9
PSA (Ų)
0.49
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glucose-dependent insulinotropic receptor CHEMBL5652 | EC50 | 8.92 | 8.13 | 1.2 | 2 |
| Glucose-dependent insulinotropic receptor CHEMBL5262 | EC50 | 7.96 | 7.96 | 10.9 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1.0 | hr | Homo sapiens |
| T1/2 | 1.0 | hr | Rattus norvegicus |
| T1/2 | 1.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glucose-dependent insulinotropic receptor | EC50 | = | 1.2 | nM | 8.92 | Agonist activity at human GPR119 by HTRF cAMP assay | 26048791 |
| Glucose-dependent insulinotropic receptor | EC50 | = | 10.9 | nM | 7.96 | Agonist activity at rat GPR119 by HTRF cAMP assay | 26048791 |
| Glucose-dependent insulinotropic receptor | EC50 | = | 45.2 | nM | 7.34 | Agonist activity at human GPR119 by serum shift assay | 26048791 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26048791 | 10.1016/j.bmcl.2015.04.102 | Glucose-dependent insulinotropic receptor | 5 |
| 26048791 | 10.1016/j.bmcl.2015.04.102 | Liver microsome | 2 |
| 26048791 | 10.1016/j.bmcl.2015.04.102 | Liver | 1 |
| 26048791 | 10.1016/j.bmcl.2015.04.102 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine