Compound Detail
CHEMBL170154
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CC(C)[C@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Basic Information
| ChEMBL ID | CHEMBL170154 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IOWMKBFJCNLRTC-RNCHBCSGSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
402.7
MW (Da)
6.36
ALogP
2
HBA
2
HBD
40.5
PSA (Ų)
0.53
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.43
Ki 1 meas. best 6.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glutamate NMDA receptor; GRIN1/GRIN2A CHEMBL1907604 | EC50 | 7.43 | 7.43 | 37.0 | 1 |
| Glutamate NMDA receptor; GRIN1/GRIN2B CHEMBL1907603 | EC50 | 7.26 | 7.26 | 55.0 | 1 |
| Oxysterol-binding protein 1 CHEMBL4523203 | Ki | 6.92 | 6.92 | 120.0 | 1 |
| Oxysterols receptor LXR-alpha CHEMBL2808 | EC50 | 6.66 | 6.66 | 220.0 | 1 |
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 recombinant human GluN1/GluN2A receptor stably... | 31390523 |
| Glutamate NMDA receptor; GRIN1/GRIN2B | EC50 | = | 55.0 | nM | 7.26 | Positive allosteric modulation of recombinant human GluN1/GluN2B receptor stably... | 31390523 |
| Oxysterol-binding protein 1 | Ki | = | 120.0 | nM | 6.92 | Displacement of [3H]-25-OHC from human OSBP overexpressed in HEK293T cell lysate... | 36916802 |
| Oxysterols receptor LXR-alpha | EC50 | = | 220.0 | nM | 6.66 | Concentration required for half maximal activity was calculated in human nuclear... | 11300870 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11300870 | 10.1021/jm0004749 | Oxysterols receptor LXR-alpha | 2 |
| 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 |
| 36916802 | 10.1021/acs.jmedchem.2c01025 | Oxysterol-binding protein 1 | 1 |
Data from ChEMBL 36 via Core Engine