Compound Detail
CHEMBL116981
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Basic Information
| ChEMBL ID | CHEMBL116981 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SHISURVONRMBAW-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
389.5
MW (Da)
5.13
ALogP
2
HBA
3
HBD
69.6
PSA (Ų)
0.35
QED
1
Ro5 Violations
12
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 | 8.59 | 7.03 | 2.6 | 2 |
| Lysophosphatidic acid receptor 2 CHEMBL3724 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
| Sphingosine 1-phosphate receptor 3 CHEMBL3892 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 4.6 | mL.min-1.kg-1 | Rattus norvegicus |
| T1/2 | 1.9 | 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 | = | 2.6 | nM | 8.59 | Binding affinity to human sphingosine 1-phosphate receptor 5 expressed in CHO ce... | 15177461 |
| Lysophosphatidic acid receptor 2 | IC50 | = | 120.0 | nM | 6.92 | Binding affinity to human sphingosine 1-phosphate receptor 4 expressed in CHO ce... | 15177461 |
| Sphingosine 1-phosphate receptor 3 | IC50 | = | 180.0 | nM | 6.75 | Binding affinity to human sphingosine 1-phosphate receptor 3 expressed in CHO ce... | 15177461 |
| Sphingosine 1-phosphate receptor 2 | IC50 | = | 3400.0 | nM | 5.47 | 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