Compound Detail
CHEMBL3616847
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N[C@@]1(C(=O)O)C[C@@H](Sc2nnc[nH]2)[C@H]2[C@H](C(=O)O)[C@H]21
Basic Information
| ChEMBL ID | CHEMBL3616847 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YSOWRGMLMZQSBX-AVUIYAGVSA-N |
4
Targets
17
Activities
3
Assay Types
26
PK Parameters
19
Publications
0
Known Names
Molecular Properties
284.3
MW (Da)
-0.60
ALogP
6
HBA
4
HBD
142.2
PSA (Ų)
0.57
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 13 meas. best 8.25
IC50 2 meas. best 5.56
Ki 2 meas. best 6.84
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Metabotropic glutamate receptor 2 CHEMBL5137 | EC50 | 8.25 | 7.6567 | 5.6 | 6 |
| Metabotropic glutamate receptor 3 CHEMBL2888 | EC50 | 6.89 | 5.856 | 129.0 | 5 |
| Metabotropic glutamate receptor 2 CHEMBL5137 | Ki | 6.84 | 6.84 | 144.0 | 1 |
| Metabotropic glutamate receptor 3 CHEMBL2888 | Ki | 6.81 | 6.81 | 156.0 | 1 |
| Metabotropic glutamate receptor 3 CHEMBL2888 | IC50 | 5.56 | 5.08 | 2730.0 | 2 |
| Metabotropic glutamate receptor 6 CHEMBL4573 | EC50 | 5.46 | 5.46 | 3450.0 | 1 |
| Metabotropic glutamate receptor 8 CHEMBL3228 | EC50 | 5.0 | 5.0 | 10100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 12253.33 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 3070.44 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1708.64 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 287.14 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1395.91 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 12.3 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 31100.0 | nM | Rattus norvegicus |
| Cmax | 8050.0 | nM | Rattus norvegicus |
| Cmax | 4920.0 | nM | Rattus norvegicus |
| Cmax | 220.0 | nM | Rattus norvegicus |
| Cmax | 9540.0 | nM | Rattus norvegicus |
| F | 88.0 | % | Rattus norvegicus |
| F | 73.0 | % | Rattus norvegicus |
| F | 122.0 | % | Rattus norvegicus |
| F | 4.0 | % | Rattus norvegicus |
| Fu | 0.98 | - | Homo sapiens |
| Fu | 0.98 | - | Rattus norvegicus |
| T1/2 | 5.2 | hr | Rattus norvegicus |
| T1/2 | 3.2 | hr | Rattus norvegicus |
| T1/2 | 1.2 | hr | Rattus norvegicus |
| T1/2 | 3.7 | hr | Rattus norvegicus |
| T1/2 | 3.3 | hr | Rattus norvegicus |
| Tmax | 0.5 | hr | Rattus norvegicus |
| Tmax | 0.33 | hr | Rattus norvegicus |
| Tmax | 0.4 | hr | Rattus norvegicus |
| Tmax | 0.5 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine