Compound Detail
CHEMBL4589377
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O=C(NCc1ccc(-c2ccn3c(CC4CC4)nnc3c2C(F)(F)F)cc1)c1ccc(S(=O)(=O)F)cc1
Basic Information
| ChEMBL ID | CHEMBL4589377 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ALLKYFRFVNIHGD-UHFFFAOYSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
532.5
MW (Da)
4.96
ALogP
6
HBA
1
HBD
93.4
PSA (Ų)
0.27
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.38
EC50 1 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Metabotropic glutamate receptor 2 CHEMBL5137 | Ki | 8.38 | 8.31 | 4.2 | 2 |
| Metabotropic glutamate receptor 2 CHEMBL5137 | EC50 | 7.82 | 7.82 | 15.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Metabotropic glutamate receptor 2 | Ki | = | 4.169 | nM | 8.38 | Displacement of [3H]JNJ-46281222 from human mGlu2 receptor expressed in CHOK1 ce... | 29494768 |
| Metabotropic glutamate receptor 2 | Ki | = | 5.754 | nM | 8.24 | Displacement of [3H]JNJ-46281222 from human mGlu2 receptor expressed in CHOK1 ce... | 29494768 |
| Metabotropic glutamate receptor 2 | EC50 | = | 15.14 | nM | 7.82 | Positive allosteric modulation of human mGlu2 receptor expressed in CHOK1 cell m... | 29494768 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29494768 | 10.1021/acs.jmedchem.8b00051 | Metabotropic glutamate receptor 2 | 7 |
Data from ChEMBL 36 via Core Engine