Compound Detail
CHEMBL4788348
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C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Basic Information
| ChEMBL ID | CHEMBL4788348 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BQMSKLCEWBSPPY-IKVTXIKFSA-N |
5
Targets
6
Activities
2
Assay Types
11
PK Parameters
4
Publications
0
Known Names
Molecular Properties
418.7
MW (Da)
5.47
ALogP
3
HBA
3
HBD
60.7
PSA (Ų)
0.52
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 10.49
Ki 2 meas. best 7.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| G-protein coupled receptor 183 CHEMBL3259470 | EC50 | 10.49 | 10.17 | 0.0 | 2 |
| G-protein coupled receptor 183 CHEMBL3259471 | EC50 | 9.15 | 9.15 | 0.7 | 1 |
| G-protein coupled receptor 183 CHEMBL4802001 | EC50 | 8.88 | 8.88 | 1.3 | 1 |
| Oxysterol-binding protein 1 CHEMBL4523203 | Ki | 7.11 | 7.11 | 78.0 | 1 |
| Oxysterol-binding protein 2 CHEMBL5465343 | Ki | 7.04 | 7.04 | 92.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2936.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 3145.0 | ng.hr.mL-1 | Mus musculus |
| Cmax | 10354.46 | nM | Mus musculus |
| Cmax | 10643.48 | nM | Mus musculus |
| T1/2 | 0.1833 | hr | Mus musculus |
| T1/2 | 0.25 | hr | Rattus norvegicus |
| T1/2 | 0.5 | hr | Homo sapiens |
| T1/2 | 0.4 | hr | Mus musculus |
| T1/2 | 0.5 | hr | Mus musculus |
| Tmax | 0.33 | hr | Mus musculus |
| Tmax | 0.25 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| G-protein coupled receptor 183 | EC50 | = | 0.032 | nM | 10.49 | Agonist activity at Go2-q-coupled human EBI2 expressed in COS7 cell membranes as... | 27658369 |
| G-protein coupled receptor 183 | EC50 | = | 0.14 | nM | 9.85 | Agonist activity at Go2-q-coupled EBI2 (unknown origin) expressed in COS7 cell m... | 27658369 |
| G-protein coupled receptor 183 | EC50 | = | 0.702 | nM | 9.15 | Agonist activity at Go2-q-coupled mouse EBI2 expressed in COS7 cell membranes as... | 27658369 |
| G-protein coupled receptor 183 | EC50 | = | 1.31 | nM | 8.88 | Agonist activity at Go2-q-coupled rat EBI2 expressed in COS7 cell membranes asse... | 27658369 |
| Oxysterol-binding protein 1 | Ki | = | 78.0 | nM | 7.11 | Displacement of [3H]-25-OHC from human OSBP overexpressed in HEK293T cell lysate... | 36916802 |
| Oxysterol-binding protein 2 | Ki | = | 92.0 | nM | 7.04 | Displacement of [3H]-25-OHC from human ORP4 overexpressed in HEK293T cell lysate... | 36916802 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27658369 | 10.1016/j.bmcl.2016.09.029 | ADMET | 11 |
| 27658369 | 10.1016/j.bmcl.2016.09.029 | G-protein coupled receptor 183 | 7 |
| 36916802 | 10.1021/acs.jmedchem.2c01025 | Oxysterol-binding protein 1 | 1 |
| 36916802 | 10.1021/acs.jmedchem.2c01025 | Oxysterol-binding protein 2 | 1 |
Data from ChEMBL 36 via Core Engine