Compound Detail
CHEMBL4095501
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Basic Information
| ChEMBL ID | CHEMBL4095501 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CKEABWRPTDPXLO-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
449.6
MW (Da)
5.21
ALogP
4
HBA
1
HBD
59.0
PSA (Ų)
0.57
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | EC50 | 8.52 | 8.52 | 3.0 | 1 |
| Sphingosine 1-phosphate receptor 3 CHEMBL3892 | EC50 | 5.4 | 5.4 | 4000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 | EC50 | = | 3.0 | nM | 8.52 | Agonist activity at human S1P1 receptor expressed in CHO-K1 cells assessed as in... | 29120624 |
| Sphingosine 1-phosphate receptor 3 | EC50 | = | 4000.0 | nM | 5.4 | Agonist activity at human S1P3 receptor expressed in CHO-K1 cells assessed as in... | 29120624 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29120624 | 10.1021/acs.jmedchem.7b00785 | Unchecked | 1 |
| 29120624 | 10.1021/acs.jmedchem.7b00785 | Sphingosine 1-phosphate receptor 3 | 1 |
| 29120624 | 10.1021/acs.jmedchem.7b00785 | Sphingosine 1-phosphate receptor 1 | 1 |
| 29120624 | 10.1021/acs.jmedchem.7b00785 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine