Compound Detail
CHEMBL3739440
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Basic Information
| ChEMBL ID | CHEMBL3739440 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AQMRGNZDLUYITB-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
333.5
MW (Da)
4.33
ALogP
3
HBA
1
HBD
49.8
PSA (Ų)
0.58
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 5 CHEMBL2274 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Sphingosine 1-phosphate receptor 3 CHEMBL3892 | IC50 | 7.64 | 7.64 | 23.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 5 | IC50 | = | 1.0 | nM | 9.0 | Displacement of [33P]S1P from S1P5 receptor (unknown origin) expressed in HEK ce... | 26509640 |
| Sphingosine 1-phosphate receptor 1 | IC50 | = | 5.0 | nM | 8.3 | Displacement of [33P]S1P from S1P1 receptor (unknown origin) expressed in HEK ce... | 26509640 |
| Sphingosine 1-phosphate receptor 3 | IC50 | = | 23.0 | nM | 7.64 | Displacement of [33P]S1P from S1P3 receptor (unknown origin) expressed in HEK ce... | 26509640 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26509640 | 10.1021/acs.jmedchem.5b00928 | Sphingosine 1-phosphate receptor 1 | 1 |
| 26509640 | 10.1021/acs.jmedchem.5b00928 | Sphingosine 1-phosphate receptor 3 | 1 |
| 26509640 | 10.1021/acs.jmedchem.5b00928 | Sphingosine 1-phosphate receptor 5 | 1 |
| 26509640 | 10.1021/acs.jmedchem.5b00928 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine