Compound Detail
CHEMBL4101865
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC(C)Oc1ccc2c(c1)CCN(C(=O)c1cccc(F)c1)C2COc1ccc(OC(F)(F)F)cc1
Basic Information
| ChEMBL ID | CHEMBL4101865 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DKTQLOZFVNIPIP-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
503.5
MW (Da)
6.33
ALogP
4
HBA
0
HBD
48.0
PSA (Ų)
0.35
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 5.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glutamate NMDA receptor; Grin1/Grin2c CHEMBL2096911 | EC50 | 5.6 | 5.6 | 2500.0 | 1 |
| Glutamate NMDA receptor; Grin1/Grin2b CHEMBL2096666 | EC50 | 5.5 | 5.5 | 3200.0 | 1 |
| Ionotropic glutamate receptor NMDA 1/2D CHEMBL3038506 | EC50 | 5.39 | 5.39 | 4100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glutamate NMDA receptor; Grin1/Grin2c | EC50 | = | 2500.0 | nM | 5.6 | Positive allosteric modulation of recombinant rat GluN1/GluN2C receptor expresse... | 28586221 |
| Glutamate NMDA receptor; Grin1/Grin2b | EC50 | = | 3200.0 | nM | 5.5 | Positive allosteric modulation of recombinant rat GluN1/GluN2B receptor expresse... | 28586221 |
| Ionotropic glutamate receptor NMDA 1/2D | EC50 | = | 4100.0 | nM | 5.39 | Positive allosteric modulation of recombinant rat GluN1/GluN2D receptor expresse... | 28586221 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28586221 | 10.1021/acs.jmedchem.7b00239 | Glutamate NMDA receptor; Grin1/Grin2b | 3 |
| 28586221 | 10.1021/acs.jmedchem.7b00239 | Glutamate NMDA receptor; Grin1/Grin2c | 3 |
| 28586221 | 10.1021/acs.jmedchem.7b00239 | Ionotropic glutamate receptor NMDA 1/2D | 3 |
Data from ChEMBL 36 via Core Engine