Compound Detail
CHEMBL115970
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Basic Information
| ChEMBL ID | CHEMBL115970 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NSEVTFLGGHULPD-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
369.4
MW (Da)
4.28
ALogP
3
HBA
3
HBD
86.6
PSA (Ų)
0.26
QED
0
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | IC50 | 9.05 | 9.05 | 0.9 | 1 |
| Sphingosine 1-phosphate receptor 2 CHEMBL2955 | IC50 | 8.4 | 6.735 | 4.0 | 2 |
| Lysophosphatidic acid receptor 2 CHEMBL3724 | IC50 | 6.6 | 6.6 | 250.0 | 1 |
| Sphingosine 1-phosphate receptor 3 CHEMBL3892 | IC50 | 6.58 | 6.58 | 260.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | - | mL.min-1.kg-1 | Rattus norvegicus |
| T1/2 | - | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 | IC50 | = | 0.9 | nM | 9.05 | Binding affinity to human sphingosine 1-phosphate receptor 1 expressed in CHO ce... | 15177461 |
| Sphingosine 1-phosphate receptor 2 | IC50 | = | 4.0 | nM | 8.4 | Binding affinity to human sphingosine 1-phosphate receptor 5 expressed in CHO ce... | 15177461 |
| Lysophosphatidic acid receptor 2 | IC50 | = | 250.0 | nM | 6.6 | Binding affinity to human sphingosine 1-phosphate receptor 4 expressed in CHO ce... | 15177461 |
| Sphingosine 1-phosphate receptor 3 | IC50 | = | 260.0 | nM | 6.58 | Binding affinity to human sphingosine 1-phosphate receptor 3 expressed in CHO ce... | 15177461 |
| Sphingosine 1-phosphate receptor 2 | IC50 | = | 8600.0 | nM | 5.07 | Binding affinity to human sphingosine 1-phosphate receptor 2 expressed in CHO ce... | 15177461 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15177461 | 10.1016/j.bmcl.2004.04.070 | Rattus norvegicus | 3 |
| 15177461 | 10.1016/j.bmcl.2004.04.070 | Sphingosine 1-phosphate receptor 2 | 2 |
| 15177461 | 10.1016/j.bmcl.2004.04.070 | Sphingosine 1-phosphate receptor 1 | 1 |
| 15177461 | 10.1016/j.bmcl.2004.04.070 | Sphingosine 1-phosphate receptor 3 | 1 |
| 15177461 | 10.1016/j.bmcl.2004.04.070 | Lysophosphatidic acid receptor 2 | 1 |
| 15177461 | 10.1016/j.bmcl.2004.04.070 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine