Compound Detail
CHEMBL3938522
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N#C[C@@H]1C[C@H]1c1c(Cl)ccc2nc(Cn3nc(C(F)(F)F)cc3Cl)cc(=O)n12
Basic Information
| ChEMBL ID | CHEMBL3938522 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GPMGDUIAVSFGGH-WCBMZHEXSA-N |
4
Targets
6
Activities
1
Assay Types
5
PK Parameters
10
Publications
0
Known Names
Molecular Properties
428.2
MW (Da)
3.89
ALogP
6
HBA
0
HBD
76.0
PSA (Ų)
0.63
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 7.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glutamate NMDA receptor; GRIN1/GRIN2A CHEMBL1907604 | EC50 | 7.43 | 7.43 | 36.8 | 2 |
| Ionotropic glutamate receptor NMDA 1/2C CHEMBL3038504 | EC50 | 5.33 | 5.33 | 4700.0 | 1 |
| Ionotropic glutamate receptor NMDA 1/2D CHEMBL3038505 | EC50 | 5.02 | 5.02 | 9500.0 | 1 |
| Glutamate receptor 2 CHEMBL4016 | EC50 | 4.35 | 4.33 | 45000.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 132.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 10.0 | mL.min-1.kg-1 | Mus musculus |
| F | 37.0 | % | Mus musculus |
| Fu | 0.031 | uM | Mus musculus |
| T1/2 | 8.0 | 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 | = | 37.0 | nM | 7.43 | Positive allosteric modulation of GluN1/GluN2A receptor (unknown origin) express... | 28105280 |
| Glutamate NMDA receptor; GRIN1/GRIN2A | EC50 | = | 36.8 | nM | 7.43 | TBD: TBD | - |
| Ionotropic glutamate receptor NMDA 1/2C | EC50 | = | 4700.0 | nM | 5.33 | Positive allosteric modulation of GluN1/GluN2C receptor (unknown origin) assesse... | 28105280 |
| Ionotropic glutamate receptor NMDA 1/2D | EC50 | = | 9500.0 | nM | 5.02 | Positive allosteric modulation of GluN1/GluN2D receptor (unknown origin) assesse... | 28105280 |
| Glutamate receptor 2 | EC50 | = | 45000.0 | nM | 4.35 | Positive allosteric modulation of human GluA2 receptor flip isoform assessed as ... | 28105280 |
| Glutamate receptor 2 | EC50 | = | 49000.0 | nM | 4.31 | Positive allosteric modulation of human GluA2 receptor flop isoform assessed as ... | 28105280 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28105280 | 10.1021/acsmedchemlett.6b00388 | ADMET | 16 |
| 28105280 | 10.1021/acsmedchemlett.6b00388 | Unchecked | 4 |
| 28105280 | 10.1021/acsmedchemlett.6b00388 | Glutamate receptor 2 | 4 |
| 28105280 | 10.1021/acsmedchemlett.6b00388 | Glutamate NMDA receptor; GRIN1/GRIN2A | 3 |
| 28105280 | 10.1021/acsmedchemlett.6b00388 | No relevant target | 2 |
| 28105280 | 10.1021/acsmedchemlett.6b00388 | Molecular identity unknown | 2 |
| 28105280 | 10.1021/acsmedchemlett.6b00388 | Ionotropic glutamate receptor NMDA 1/2D | 2 |
| 28105280 | 10.1021/acsmedchemlett.6b00388 | Ionotropic glutamate receptor NMDA 1/2C | 2 |
| 28105280 | 10.1021/acsmedchemlett.6b00388 | NON-PROTEIN TARGET | 1 |
| 28105280 | 10.1021/acsmedchemlett.6b00388 | Glutamate NMDA receptor; GRIN1/GRIN2B | 1 |
Data from ChEMBL 36 via Core Engine