Compound Detail
CHEMBL3114187
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CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc([C@@](C)(O)C(F)(F)F)cc1
Basic Information
| ChEMBL ID | CHEMBL3114187 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FOKWKBQHMYNDFN-FXAWDEMLSA-N |
4
Targets
4
Activities
2
Assay Types
13
PK Parameters
9
Publications
0
Known Names
Molecular Properties
468.5
MW (Da)
2.34
ALogP
6
HBA
2
HBD
99.8
PSA (Ų)
0.67
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.92
IC50 2 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glucokinase regulatory protein CHEMBL1075152 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
| Hexokinase-4 CHEMBL3820 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
| Hexokinase-4 CHEMBL3112387 | EC50 | 6.92 | 6.92 | 120.0 | 1 |
| Glucokinase regulatory protein CHEMBL3232700 | EC50 | 6.92 | 6.92 | 120.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 39.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 6.5 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 3.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 14.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 39.0 | mL.min-1.g-1 | Rattus norvegicus |
| F | 82.0 | % | Rattus norvegicus |
| F | 39.0 | % | Mus musculus |
| F | 82.0 | % | Rattus norvegicus |
| Fu | 0.027 | - | Rattus norvegicus |
| Fu | 0.023 | - | Mus musculus |
| Fu | 0.8 | uM | Mus musculus |
| MRT | 5.3 | hr | Mus musculus |
| MRT | 4.6 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hexokinase-4 | IC50 | = | 9.0 | nM | 8.05 | Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human... | 24405213 |
| Glucokinase regulatory protein | IC50 | = | 9.0 | nM | 8.05 | Inhibition of biotin-tagged human GKRP/fluorescein-tagged GK interaction preincu... | 24611879 |
| Hexokinase-4 | EC50 | = | 120.0 | nM | 6.92 | Induction of GK translocation from nucleus to cytoplasm of mouse hepatocytes pre... | 24405213 |
| Glucokinase regulatory protein | EC50 | = | 120.0 | nM | 6.92 | Inhibition of GKRP-GK interaction in mouse hepatocytes assessed as induction of ... | 24611879 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24405213 | 10.1021/jm4016747 | Mus musculus | 6 |
| 24405213 | 10.1021/jm4016747 | Plasma | 5 |
| 24405213 | 10.1021/jm4016747 | Rattus norvegicus | 4 |
| 24405213 | 10.1021/jm4016747 | Liver microsome | 2 |
| 24405213 | 10.1021/jm4016747 | Hexokinase-4 | 2 |
| 24611879 | 10.1021/jm5000497 | Glucokinase regulatory protein | 2 |
| 24405213 | 10.1021/jm4016747 | NON-PROTEIN TARGET | 1 |
| 24611879 | 10.1021/jm5000497 | Liver microsome | 1 |
| 24611879 | 10.1021/jm5000497 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine