Compound Detail
CHEMBL4517382
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C[C@H](CCC1(O)CC1)[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 | CHEMBL4517382 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XDUQIOJDOPDMHF-SZFRISSFSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
400.6
MW (Da)
6.26
ALogP
2
HBA
2
HBD
40.5
PSA (Ų)
0.55
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glutamate NMDA receptor; GRIN1/GRIN2A CHEMBL1907604 | EC50 | 7.1 | 7.1 | 80.0 | 1 |
| Glutamate NMDA receptor; GRIN1/GRIN2B CHEMBL1907603 | EC50 | 6.39 | 6.39 | 410.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glutamate NMDA receptor; GRIN1/GRIN2A | EC50 | = | 80.0 | nM | 7.1 | Positive allosteric modulation of recombinant human GluN1/GluN2A receptor stably... | 31390523 |
| Glutamate NMDA receptor; GRIN1/GRIN2B | EC50 | = | 410.0 | nM | 6.39 | 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 | 2 |
| 31390523 | 10.1021/acs.jmedchem.9b00591 | Glutamate NMDA receptor; GRIN1/GRIN2B | 2 |
| 31390523 | 10.1021/acs.jmedchem.9b00591 | Glutamate NMDA receptor; GRIN1/GRIN2A | 2 |
Data from ChEMBL 36 via Core Engine