Compound Detail
CHEMBL224720
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Basic Information
| ChEMBL ID | CHEMBL224720 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OYMNPJXKQVTQTR-UHFFFAOYSA-N |
2
Targets
7
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
440.4
MW (Da)
7.17
ALogP
4
HBA
0
HBD
38.9
PSA (Ų)
0.32
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 7.89
IC50 3 meas. best 7.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | EC50 | 7.89 | 6.59 | 13.0 | 4 |
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | IC50 | 7.43 | 7.43 | 37.0 | 2 |
| Sphingosine 1-phosphate receptor 5 CHEMBL2274 | IC50 | 5.34 | 5.34 | 4600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 | EC50 | = | 13.0 | nM | 7.89 | Inhibition of S1P1 receptor (unknown origin) | 30409535 |
| Sphingosine 1-phosphate receptor 1 | IC50 | = | 37.0 | nM | 7.43 | Displacement of [33P]sphingosine 1 phosphate from human S1P1 receptor expressed ... | 15615513 |
| Sphingosine 1-phosphate receptor 1 | IC50 | = | 37.0 | nM | 7.43 | Displacement of [33P]S1P from human S1P1R expressed in CHO cell membranes | 24900286 |
| Sphingosine 1-phosphate receptor 1 | EC50 | = | 270.0 | nM | 6.57 | Agonist activity at human S1P1 receptor expressed in human U2OS cells co-express... | 22104144 |
| Sphingosine 1-phosphate receptor 1 | EC50 | = | 399.0 | nM | 6.4 | GPCR PRESTO-Tango dose-response in agonist mode with target: S1PR1 | - |
| Sphingosine 1-phosphate receptor 1 | EC50 | = | 3162.28 | nM | 5.5 | Modulation of S1PR1 (unknown origin) | 36758307 |
| Sphingosine 1-phosphate receptor 5 | IC50 | = | 4600.0 | nM | 5.34 | Displacement of [33P]sphingosine 1 phosphate from human S1P5 receptor expressed ... | 15615513 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL5724696 | U2OS | 24 |
| - | 10.6019/CHEMBL5724696 | TERT-RPE1 | 24 |
| - | 10.6019/CHEMBL4689842 | U2OS | 10 |
| - | 10.6019/CHEMBL4689842 | HEK-293T | 10 |
| - | 10.6019/CHEMBL4689842 | Fibroblast | 9 |
| 22104144 | 10.1016/j.bmcl.2011.10.085 | Sphingosine 1-phosphate receptor 1 | 2 |
| - | 10.6019/CHEMBL5209801 | Adhesion G-protein coupled receptor F1 | 2 |
| - | 10.6019/CHEMBL5209801 | CX3C chemokine receptor 1 | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL5209801 | G-protein coupled receptor 35 | 2 |
| - | 10.6019/CHEMBL5209801 | N-formyl peptide receptor 2 | 2 |
| - | 10.6019/CHEMBL5442687 | Sphingosine 1-phosphate receptor 1 | 2 |
| - | 10.6019/CHEMBL5209801 | Alpha-2A adrenergic receptor | 2 |
| - | 10.6019/CHEMBL5209801 | Sphingosine 1-phosphate receptor 1 | 2 |
| - | 10.6019/CHEMBL5209801 | Type-1 angiotensin II receptor | 2 |
| - | 10.6019/CHEMBL5209801 | C5a anaphylatoxin chemotactic receptor 1 | 2 |
| - | 10.6019/CHEMBL5209801 | Free fatty acid receptor 4 | 2 |
| - | 10.6019/CHEMBL5209801 | Glucose-dependent insulinotropic receptor | 2 |
| - | 10.6019/CHEMBL5209801 | Apelin receptor | 2 |
Data from ChEMBL 36 via Core Engine