Compound Detail
CHEMBL5962194
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COc1ccccc1CC[C@@H]1CCc2cc([C@@H]3CC[C@](N)(COP(=O)(O)O)C3)ccc2C1
Basic Information
| ChEMBL ID | CHEMBL5962194 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CDZQINDPHHFTHS-DVKBMCPXSA-N |
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
459.5
MW (Da)
4.51
ALogP
4
HBA
3
HBD
102.0
PSA (Ų)
0.50
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.74
EC50 4 meas. best 7.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 CHEMBL1914262 | EC50 | 7.08 | 7.08 | 82.6 | 1 |
| Sphingosine-1-phosphate lyase 1 CHEMBL3286061 | EC50 | 7.08 | 7.08 | 82.6 | 1 |
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | EC50 | 7.08 | 7.08 | 82.6 | 2 |
| Sphingosine 1-phosphate receptor 1 CHEMBL1914262 | IC50 | 6.74 | 6.74 | 183.0 | 1 |
| Sphingosine-1-phosphate lyase 1 CHEMBL3286061 | IC50 | 6.74 | 6.74 | 183.0 | 1 |
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | IC50 | 6.74 | 6.74 | 183.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
Data from ChEMBL 36 via Core Engine