Compound Detail
CHEMBL3799213
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
N#C[C@@H]1C[C@H]1c1c(C(F)(F)F)sc2nc(Cn3nc(C(F)(F)F)cc3Cl)cc(=O)n12
Basic Information
| ChEMBL ID | CHEMBL3799213 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FTIBNGABJNFFAI-POYBYMJQSA-N |
5
Targets
6
Activities
1
Assay Types
4
PK Parameters
14
Publications
0
Known Names
Molecular Properties
467.8
MW (Da)
4.32
ALogP
7
HBA
0
HBD
76.0
PSA (Ų)
0.54
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glutamate NMDA receptor; GRIN1/GRIN2A CHEMBL1907604 | EC50 | 7.68 | 7.68 | 21.0 | 1 |
| Glutamate receptor 2 CHEMBL4016 | EC50 | 5.26 | 5.15 | 5500.0 | 2 |
| Unchecked CHEMBL612545 | EC50 | 5.24 | 5.24 | 5700.0 | 1 |
| Ionotropic glutamate receptor NMDA 1/2D CHEMBL3038505 | EC50 | 5.21 | 5.21 | 6200.0 | 1 |
| Ionotropic glutamate receptor NMDA 1/2C CHEMBL3038504 | EC50 | 5.13 | 5.13 | 7400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 26.0 | mL.min-1.kg-1 | Mus musculus |
| F | 24.0 | % | Mus musculus |
| Fu | 0.013 | uM | Mus musculus |
| T1/2 | 4.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glutamate NMDA receptor; GRIN1/GRIN2A | EC50 | = | 21.0 | nM | 7.68 | Positive allosteric modulation of GluN1/GluN2A NMDAR (unknown origin) expressed ... | 26919761 |
| Glutamate receptor 2 | EC50 | = | 5500.0 | nM | 5.26 | Positive allosteric modulation of human GluA2 AMPAR flop isomer expressed in Dox... | 26919761 |
| Unchecked | EC50 | = | 5700.0 | nM | 5.24 | Activity at AMPA receptor in mouse hippocampal brain slices assessed as electric... | 28105280 |
| Ionotropic glutamate receptor NMDA 1/2D | EC50 | = | 6200.0 | nM | 5.21 | Positive allosteric modulation of GluN1/GluN2D NMDAR (unknown origin) expressed ... | 26919761 |
| Ionotropic glutamate receptor NMDA 1/2C | EC50 | = | 7400.0 | nM | 5.13 | Positive allosteric modulation of GluN1/GluN2C NMDAR (unknown origin) expressed ... | 26919761 |
| Glutamate receptor 2 | EC50 | = | 9100.0 | nM | 5.04 | Positive allosteric modulation of human GluA2 AMPAR flip isomer expressed in Dox... | 26919761 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26919761 | 10.1021/acs.jmedchem.5b02010 | Glutamate receptor 2 | 4 |
| 26919761 | 10.1021/acs.jmedchem.5b02010 | Glutamate NMDA receptor; GRIN1/GRIN2A | 3 |
| 26919761 | 10.1021/acs.jmedchem.5b02010 | Mus musculus | 3 |
| 26919761 | 10.1021/acs.jmedchem.5b02010 | Ionotropic glutamate receptor NMDA 1/2C | 2 |
| 26919761 | 10.1021/acs.jmedchem.5b02010 | Ionotropic glutamate receptor NMDA 1/2D | 2 |
| 26919761 | 10.1021/acs.jmedchem.5b02010 | Molecular identity unknown | 2 |
| 26919761 | 10.1021/acs.jmedchem.5b02010 | Glutamate NMDA receptor; GRIN1/GRIN2B | 1 |
| 26919761 | 10.1021/acs.jmedchem.5b02010 | MDCK | 1 |
| 26919761 | 10.1021/acs.jmedchem.5b02010 | Brain | 1 |
| 26919761 | 10.1021/acs.jmedchem.5b02010 | Plasma | 1 |
| 26919761 | 10.1021/acs.jmedchem.5b02010 | ADMET | 1 |
| 26919761 | 10.1021/acs.jmedchem.5b02010 | Unchecked | 1 |
| 28105280 | 10.1021/acsmedchemlett.6b00388 | Unchecked | 1 |
| 28105280 | 10.1021/acsmedchemlett.6b00388 | Glutamate NMDA receptor; GRIN1/GRIN2A | 1 |
Data from ChEMBL 36 via Core Engine