Compound Detail
CHEMBL4870635
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CC(C)(F)c1noc(N2CCC(N(c3cc(OC4CCN(S(C)(=O)=O)CC4)ncn3)C(F)(F)F)CC2)n1
Basic Information
| ChEMBL ID | CHEMBL4870635 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NTGWXGVFVHJWLL-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
7
PK Parameters
5
Publications
0
Known Names
Molecular Properties
551.6
MW (Da)
2.86
ALogP
10
HBA
0
HBD
117.8
PSA (Ų)
0.38
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 8.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glucose-dependent insulinotropic receptor CHEMBL5262 | EC50 | 8.42 | 8.12 | 3.8 | 3 |
| Glucose-dependent insulinotropic receptor CHEMBL5652 | EC50 | 8.34 | 8.34 | 4.6 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1540.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 27.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 1.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 6.217 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 27.0 | mL.min-1.g-1 | Homo sapiens |
| F | 57.0 | % | Rattus norvegicus |
| MRT | 4.05 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glucose-dependent insulinotropic receptor | EC50 | = | 3.8 | nM | 8.42 | Agonist activity at rat GPR119 in GLUTag cells assessed as induction of GLP-1 se... | 34010766 |
| Glucose-dependent insulinotropic receptor | EC50 | = | 4.6 | nM | 8.34 | Agonist activity at human GPR119 expressed in CHO cells co-expressing cyclic AMP... | 34010766 |
| Glucose-dependent insulinotropic receptor | EC50 | = | 4.8 | nM | 8.32 | Agonist activity at rat GPR119 in golden hamster HIT-T15 cells assessed as induc... | 34010766 |
| Glucose-dependent insulinotropic receptor | EC50 | = | 24.0 | nM | 7.62 | Agonist activity at rat GPR119 expressed in CHO cells co-expressing cyclic AMP r... | 34010766 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34010766 | 10.1016/j.bmc.2021.116208 | ADMET | 8 |
| 34010766 | 10.1016/j.bmc.2021.116208 | Glucose-dependent insulinotropic receptor | 4 |
| 34010766 | 10.1016/j.bmc.2021.116208 | Rattus norvegicus | 2 |
| 34010766 | 10.1016/j.bmc.2021.116208 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 34010766 | 10.1016/j.bmc.2021.116208 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine