Compound Detail
CHEMBL1938947
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Basic Information
| ChEMBL ID | CHEMBL1938947 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QOFDJYAYOCDSDG-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
1
PK Parameters
10
Publications
0
Known Names
Molecular Properties
423.4
MW (Da)
4.87
ALogP
4
HBA
1
HBD
64.0
PSA (Ų)
0.51
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | EC50 | 6.51 | 6.51 | 310.0 | 2 |
| Sphingosine 1-phosphate receptor 3 CHEMBL3892 | EC50 | 5.6 | 5.6 | 2500.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 18.0 | mL.min-1.g-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 | EC50 | = | 310.0 | nM | 6.51 | Agonist activity at human S1P1 receptor expressed in human U2OS cells co-express... | 22104144 |
| Sphingosine 1-phosphate receptor 1 | EC50 | = | 310.0 | nM | 6.51 | Agonist activity at S1P1 (unknown origin) | 32330036 |
| Sphingosine 1-phosphate receptor 3 | EC50 | = | 2500.0 | nM | 5.6 | Agonist activity at human S1P3 receptor expressed in CHO-K1 cells co-expressing ... | 22104144 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22104144 | 10.1016/j.bmcl.2011.10.085 | No relevant target | 3 |
| 32330036 | 10.1021/acs.jmedchem.9b02092 | ADMET | 3 |
| 22104144 | 10.1016/j.bmcl.2011.10.085 | Sphingosine 1-phosphate receptor 1 | 2 |
| 22104144 | 10.1016/j.bmcl.2011.10.085 | LLC-PK1 | 2 |
| 32330036 | 10.1021/acs.jmedchem.9b02092 | Sphingosine 1-phosphate receptor 1 | 2 |
| 32330036 | 10.1021/acs.jmedchem.9b02092 | Sphingosine 1-phosphate receptor 3 | 2 |
| 22104144 | 10.1016/j.bmcl.2011.10.085 | Sphingosine 1-phosphate receptor 3 | 1 |
| 22104144 | 10.1016/j.bmcl.2011.10.085 | Liver microsomes | 1 |
| 22104144 | 10.1016/j.bmcl.2011.10.085 | Rattus norvegicus | 1 |
| 32330036 | 10.1021/acs.jmedchem.9b02092 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine