Compound Detail
CHEMBL4448829
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C[C@H](CCC(C)(C)O)[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 | CHEMBL4448829 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GLXBRGHIMATFKV-ABXCMAEBSA-N |
2
Targets
4
Activities
1
Assay Types
19
PK Parameters
9
Publications
0
Known Names
Molecular Properties
402.7
MW (Da)
6.50
ALogP
2
HBA
2
HBD
40.5
PSA (Ų)
0.53
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 7.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glutamate NMDA receptor; GRIN1/GRIN2B CHEMBL1907603 | EC50 | 7.42 | 7.42 | 38.0 | 2 |
| Glutamate NMDA receptor; GRIN1/GRIN2A CHEMBL1907604 | EC50 | 6.32 | 6.32 | 480.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 18.33 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 35.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 42.0 | mL.min-1.g-1 | Mus musculus |
| CL | 6.667 | mL.min-1.kg-1 | Homo sapiens |
| CL | 33.33 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 55.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 16.0 | mL.min-1.g-1 | Canis lupus familiaris |
| CL | 13.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 18.33 | mL.min-1.kg-1 | Mus musculus |
| CL | 30.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 3.333 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 18.33 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 28.0 | % | Rattus norvegicus |
| F | 53.0 | % | Mus musculus |
| F | 23.0 | % | Rattus norvegicus |
| F | 17.0 | % | Canis lupus familiaris |
| F | 28.0 | % | Rattus norvegicus |
| T1/2 | 1.7 | hr | Rattus norvegicus |
| T1/2 | 1.7 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glutamate NMDA receptor; GRIN1/GRIN2B | EC50 | = | 38.0 | nM | 7.42 | Positive allosteric modulation of recombinant human GluN1/GluN2B receptor stably... | 31390523 |
| Glutamate NMDA receptor; GRIN1/GRIN2B | EC50 | = | 38.0 | nM | 7.42 | Positive allosteric modulation of recombinant human GluN1/GluN2B receptor stably... | 35785990 |
| Glutamate NMDA receptor; GRIN1/GRIN2A | EC50 | = | 480.0 | nM | 6.32 | Positive allosteric modulation of recombinant human GluN1/GluN2A receptor stably... | 31390523 |
| Glutamate NMDA receptor; GRIN1/GRIN2A | EC50 | = | 480.0 | nM | 6.32 | Positive allosteric modulation of recombinant human GluN1/GluN2A receptor stably... | 35785990 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35785990 | 10.1021/acs.jmedchem.2c00313 | ADMET | 17 |
| 31390523 | 10.1021/acs.jmedchem.9b00591 | ADMET | 10 |
| 31390523 | 10.1021/acs.jmedchem.9b00591 | Rattus norvegicus | 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 |
| 35785990 | 10.1021/acs.jmedchem.2c00313 | Glutamate NMDA receptor; GRIN1/GRIN2B | 2 |
| 35785990 | 10.1021/acs.jmedchem.2c00313 | No relevant target | 2 |
| 31390523 | 10.1021/acs.jmedchem.9b00591 | Hippocampus | 1 |
Data from ChEMBL 36 via Core Engine