Compound Detail
CHEMBL4754965
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Cc1cc(O[C@H]2CC[C@H](C(C)(C)C)CC2)c(CNC2CC(C(=O)O)C2)c2ccccc12
Basic Information
| ChEMBL ID | CHEMBL4754965 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VTJKMNQZPZGKGE-ZHRYYDEUSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
423.6
MW (Da)
6.08
ALogP
3
HBA
2
HBD
58.6
PSA (Ų)
0.59
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 10.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 5 CHEMBL2274 | EC50 | 10.2 | 10.2 | 0.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 5 | EC50 | = | 0.063 | nM | 10.2 | Antagonist activity at recombinant human S1P5 receptor expressed in Chem-1 cells... | 33738061 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33738061 | 10.1021/acsmedchemlett.0c00631 | Sphingosine 1-phosphate receptor 1 | 1 |
| 33738061 | 10.1021/acsmedchemlett.0c00631 | Sphingosine 1-phosphate receptor 2 | 1 |
| 33738061 | 10.1021/acsmedchemlett.0c00631 | Sphingosine 1-phosphate receptor 3 | 1 |
| 33738061 | 10.1021/acsmedchemlett.0c00631 | Sphingosine 1-phosphate receptor 4 | 1 |
| 33738061 | 10.1021/acsmedchemlett.0c00631 | Sphingosine 1-phosphate receptor 5 | 1 |
Data from ChEMBL 36 via Core Engine