Compound Detail
CHEMBL5178835
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COc1cccc(NC(=O)Cn2c(=O)c3ccccc3n(CC(=O)Nc3cc(Cl)c(OC)cc3OC)c2=O)c1
Basic Information
| ChEMBL ID | CHEMBL5178835 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BGOORSWZZXLTQD-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
553.0
MW (Da)
3.12
ALogP
9
HBA
2
HBD
129.9
PSA (Ų)
0.33
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 2 CHEMBL2955 | IC50 | 7.41 | 7.41 | 39.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 2 | IC50 | = | 39.1 | nM | 7.41 | Displacement of [32P]S1P from human recombinant S1PR2 incubated for 60 mins by c... | 35308025 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35308025 | 10.1039/d1md00357g | Sphingosine 1-phosphate receptor 2 | 1 |
| 35308025 | 10.1039/d1md00357g | Sphingosine 1-phosphate receptor 1 | 1 |
| 35308025 | 10.1039/d1md00357g | Sphingosine 1-phosphate receptor 3 | 1 |
| 35308025 | 10.1039/d1md00357g | Sphingosine 1-phosphate receptor 4 | 1 |
| 35308025 | 10.1039/d1md00357g | Sphingosine 1-phosphate receptor 5 | 1 |
Data from ChEMBL 36 via Core Engine