Compound Detail
CHEMBL189814
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N[C@]1(C(=O)O)[C@H]2[C@@H](C[C@H]1OCc1ccc(Cl)cc1)[C@]2(F)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL189814 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JMJOEJHKSMMCAT-ZNLHFFCSSA-N |
2
Targets
3
Activities
2
Assay Types
14
PK Parameters
3
Publications
0
Known Names
Molecular Properties
343.7
MW (Da)
1.45
ALogP
4
HBA
3
HBD
109.8
PSA (Ų)
0.75
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.5
IC50 1 meas. best 7.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Metabotropic glutamate receptor 2 CHEMBL2851 | Ki | 8.5 | 8.5 | 3.2 | 1 |
| Metabotropic glutamate receptor 3 CHEMBL3067 | Ki | 8.32 | 8.32 | 4.8 | 1 |
| Metabotropic glutamate receptor 2 CHEMBL2851 | IC50 | 7.54 | 7.54 | 29.1 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 1893.87 | nM | Rattus norvegicus |
| Cmax | 654.56 | nM | Rattus norvegicus |
| Cmax | 10.65 | nM | Rattus norvegicus |
| Cmax | 222.84 | nM | Rattus norvegicus |
| Cmax | 791.3 | nM | Rattus norvegicus |
| T1/2 | 3.75 | hr | Rattus norvegicus |
| T1/2 | 3.28 | hr | Rattus norvegicus |
| T1/2 | 2.5 | hr | Rattus norvegicus |
| T1/2 | 1.67 | hr | Rattus norvegicus |
| Tmax | 2.7 | hr | Rattus norvegicus |
| Tmax | 3.0 | hr | Rattus norvegicus |
| Tmax | 3.0 | hr | Rattus norvegicus |
| Tmax | 1.3 | hr | Rattus norvegicus |
| Tmax | 2.3 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Metabotropic glutamate receptor 2 | Ki | = | 3.17 | nM | 8.5 | Binding affinity towards metabotropic glutamate receptor 2 of rat expressed in C... | 15317467 |
| Metabotropic glutamate receptor 3 | Ki | = | 4.77 | nM | 8.32 | Binding affinity towards metabotropic glutamate receptor 3 of rat expressed in C... | 15317467 |
| Metabotropic glutamate receptor 2 | IC50 | = | 29.1 | nM | 7.54 | Concentration required to inhibit metabotropic glutamate receptor 2 activity of ... | 15317467 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15317467 | 10.1021/jm0400294 | ADMET | 22 |
| 15317467 | 10.1021/jm0400294 | Metabotropic glutamate receptor 2 | 3 |
| 15317467 | 10.1021/jm0400294 | Metabotropic glutamate receptor 3 | 1 |
Data from ChEMBL 36 via Core Engine