Compound Detail
CHEMBL3746034
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CC(C)(O)c1ccnc(-c2cccc3cc([C@H](NS(=O)(=O)C4CC4)c4nc(N)ncc4Cl)sc23)c1
Basic Information
| ChEMBL ID | CHEMBL3746034 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IPVRCFZXAYJSOI-NRFANRHFSA-N |
3
Targets
5
Activities
3
Assay Types
6
PK Parameters
7
Publications
0
Known Names
Molecular Properties
530.1
MW (Da)
4.39
ALogP
8
HBA
3
HBD
131.1
PSA (Ų)
0.32
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 3 meas. best 8.1
EC50 1 meas. best 6.32
IC50 1 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glucokinase regulatory protein CHEMBL3124733 | Kd | 8.1 | 8.1 | 7.9 | 1 |
| Glucokinase regulatory protein CHEMBL1075152 | Kd | 8.07 | 8.07 | 8.6 | 1 |
| Glucokinase regulatory protein CHEMBL1075152 | IC50 | 7.75 | 7.75 | 18.0 | 1 |
| Glucokinase regulatory protein CHEMBL3232700 | Kd | 7.51 | 7.51 | 31.0 | 1 |
| Glucokinase regulatory protein CHEMBL3232700 | EC50 | 6.32 | 6.32 | 480.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 4.667 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 28.0 | mL.min-1.g-1 | Rattus norvegicus |
| Cmax | 1900.0 | nM | Rattus norvegicus |
| F | 25.0 | % | Rattus norvegicus |
| T1/2 | 3.0 | hr | Rattus norvegicus |
| Tmax | 4.7 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glucokinase regulatory protein | Kd | = | 7.9 | nM | 8.1 | Binding affinity to rat GKRP by surface plasmon resonance analysis | 26551034 |
| Glucokinase regulatory protein | Kd | = | 8.6 | nM | 8.07 | Binding affinity to human GKRP by surface plasmon resonance analysis | 26551034 |
| Glucokinase regulatory protein | IC50 | = | 18.0 | nM | 7.75 | Binding affinity to human biotinylated AviTag GKRP assessed as inhibition of pro... | 26551034 |
| Glucokinase regulatory protein | Kd | = | 31.0 | nM | 7.51 | Binding affinity to mouse GKRP by surface plasmon resonance analysis | 26551034 |
| Glucokinase regulatory protein | EC50 | = | 480.0 | nM | 6.32 | Inhibition of glucokinase-GKRP binding interaction in mouse hepatocytes assessed... | 26551034 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26551034 | 10.1021/acs.jmedchem.5b01367 | Rattus norvegicus | 6 |
| 26551034 | 10.1021/acs.jmedchem.5b01367 | Glucokinase regulatory protein | 5 |
| 26551034 | 10.1021/acs.jmedchem.5b01367 | Plasma | 5 |
| 26551034 | 10.1021/acs.jmedchem.5b01367 | Blood | 4 |
| 26551034 | 10.1021/acs.jmedchem.5b01367 | LLC-PK1 | 2 |
| 26551034 | 10.1021/acs.jmedchem.5b01367 | Molecular identity unknown | 1 |
| 26551034 | 10.1021/acs.jmedchem.5b01367 | Liver microsome | 1 |
Data from ChEMBL 36 via Core Engine