Compound Detail
CHEMBL4072987
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Basic Information
| ChEMBL ID | CHEMBL4072987 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WVFWUFRQHIHEHH-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
305.5
MW (Da)
4.54
ALogP
2
HBA
2
HBD
49.3
PSA (Ų)
0.53
QED
0
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | IC50 | 8.11 | 8.11 | 7.7 | 1 |
| Sphingosine 1-phosphate receptor 3 CHEMBL3892 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 | IC50 | = | 7.7 | nM | 8.11 | Displacement of [33P]-S1P from human S1P1 receptor expressed in CHO cell membran... | 28291340 |
| Sphingosine 1-phosphate receptor 3 | IC50 | = | 1200.0 | nM | 5.92 | Displacement of [33P]-S1P from human S1P3 receptor expressed in CHO cell membran... | 28291340 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28291340 | 10.1021/acs.jmedchem.6b01575 | Sphingosine 1-phosphate receptor 1 | 1 |
| 28291340 | 10.1021/acs.jmedchem.6b01575 | Sphingosine 1-phosphate receptor 3 | 1 |
Data from ChEMBL 36 via Core Engine