Compound Detail
CHEMBL4555750
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
C[C@H](CC[C@@H](O)C(F)(F)F)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
Basic Information
| ChEMBL ID | CHEMBL4555750 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RTNUUNWEXMZDCZ-YTQPAVHCSA-N |
2
Targets
3
Activities
1
Assay Types
6
PK Parameters
5
Publications
0
Known Names
Molecular Properties
442.6
MW (Da)
6.66
ALogP
2
HBA
2
HBD
40.5
PSA (Ų)
0.48
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glutamate NMDA receptor; GRIN1/GRIN2A CHEMBL1907604 | EC50 | 7.52 | 7.52 | 30.0 | 2 |
| Glutamate NMDA receptor; GRIN1/GRIN2B CHEMBL1907603 | EC50 | 6.51 | 6.51 | 310.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 31.67 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 33.33 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 70.0 | % | Rattus norvegicus |
| F | 18.0 | % | Rattus norvegicus |
| T1/2 | 1.9 | hr | Rattus norvegicus |
| T1/2 | 5.75 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glutamate NMDA receptor; GRIN1/GRIN2A | EC50 | = | 30.0 | nM | 7.52 | Positive allosteric modulation of recombinant human GluN1/GluN2A receptor stably... | 31390523 |
| Glutamate NMDA receptor; GRIN1/GRIN2A | EC50 | = | 30.0 | nM | 7.52 | Positive allosteric modulation of recombinant human GluN1/GluN2A receptor stably... | 35785990 |
| Glutamate NMDA receptor; GRIN1/GRIN2B | EC50 | = | 310.0 | nM | 6.51 | Positive allosteric modulation of recombinant human GluN1/GluN2B receptor stably... | 31390523 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31390523 | 10.1021/acs.jmedchem.9b00591 | ADMET | 7 |
| 35785990 | 10.1021/acs.jmedchem.2c00313 | ADMET | 3 |
| 31390523 | 10.1021/acs.jmedchem.9b00591 | Glutamate NMDA receptor; GRIN1/GRIN2B | 2 |
| 31390523 | 10.1021/acs.jmedchem.9b00591 | Glutamate NMDA receptor; GRIN1/GRIN2A | 2 |
| 35785990 | 10.1021/acs.jmedchem.2c00313 | Glutamate NMDA receptor; GRIN1/GRIN2A | 2 |
Data from ChEMBL 36 via Core Engine