Compound Detail
CHEMBL3937907
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Cc1cc(-c2nc(CN3CCNCC3)no2)cc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2
Basic Information
| ChEMBL ID | CHEMBL3937907 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IPCYZQQFECEHLI-UHFFFAOYSA-N |
1
Targets
4
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
487.5
MW (Da)
3.50
ALogP
7
HBA
1
HBD
83.7
PSA (Ų)
0.57
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.71
Kd 1 meas. best 6.22
Ki 1 meas. best 6.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Metabotropic glutamate receptor 2 CHEMBL5137 | EC50 | 6.71 | 6.48 | 195.0 | 2 |
| Metabotropic glutamate receptor 2 CHEMBL5137 | Ki | 6.43 | 6.43 | 371.5 | 1 |
| Metabotropic glutamate receptor 2 CHEMBL5137 | Kd | 6.22 | 6.22 | 600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Metabotropic glutamate receptor 2 | EC50 | = | 195.0 | nM | 6.71 | Positive allosteric modulation of human mGlu2 receptor expressed in CHO cell mem... | 27579727 |
| Metabotropic glutamate receptor 2 | Ki | = | 371.54 | nM | 6.43 | Displacement of [3H]-JNJ46281222 from human metabotropic glutamate receptor 2 ex... | 28704052 |
| Metabotropic glutamate receptor 2 | EC50 | = | 562.34 | nM | 6.25 | Positive allosteric modulation of human metabotropic glutamate receptor 2 expres... | 28704052 |
| Metabotropic glutamate receptor 2 | Kd | = | 600.0 | nM | 6.22 | Binding affinity to human metabotropic glutamate receptor 2 expressed in CHOK1 c... | 28704052 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28704052 | 10.1021/acs.jmedchem.7b00669 | Metabotropic glutamate receptor 2 | 6 |
| 27579727 | 10.1021/acs.jmedchem.6b00913 | Metabotropic glutamate receptor 2 | 2 |
| - | 10.6019/CHEMBL4651402 | SARS-CoV-2 | 2 |
| 30721063 | 10.1021/acs.jmedchem.8b01651 | Metabotropic glutamate receptor 2 | 1 |
Data from ChEMBL 36 via Core Engine