Compound Detail
CHEMBL4100691
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Basic Information
| ChEMBL ID | CHEMBL4100691 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BXDBIBWQAOOKSS-BETUJISGSA-N |
1
Targets
3
Activities
3
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
460.3
MW (Da)
5.49
ALogP
5
HBA
1
HBD
59.6
PSA (Ų)
0.56
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.01
Kd 1 meas. best 8.09
Ki 1 meas. best 7.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Metabotropic glutamate receptor 2 CHEMBL5137 | Kd | 8.09 | 8.09 | 8.1 | 1 |
| Metabotropic glutamate receptor 2 CHEMBL5137 | Ki | 7.49 | 7.49 | 32.4 | 1 |
| Metabotropic glutamate receptor 2 CHEMBL5137 | EC50 | 7.01 | 7.01 | 97.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Metabotropic glutamate receptor 2 | Kd | = | 8.1 | nM | 8.09 | Binding affinity to human metabotropic glutamate receptor 2 expressed in CHOK1 c... | 28704052 |
| Metabotropic glutamate receptor 2 | Ki | = | 32.36 | nM | 7.49 | Displacement of [3H]-JNJ46281222 from human metabotropic glutamate receptor 2 ex... | 28704052 |
| Metabotropic glutamate receptor 2 | EC50 | = | 97.72 | nM | 7.01 | Positive allosteric modulation of human metabotropic glutamate receptor 2 expres... | 28704052 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28704052 | 10.1021/acs.jmedchem.7b00669 | Metabotropic glutamate receptor 2 | 6 |
Data from ChEMBL 36 via Core Engine