Compound Detail
CHEMBL332667
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Basic Information
| ChEMBL ID | CHEMBL332667 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GCTZIVJBMHYJOP-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
515.2
MW (Da)
5.61
ALogP
3
HBA
3
HBD
78.8
PSA (Ų)
0.22
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | IC50 | 8.89 | 8.89 | 1.3 | 1 |
| Sphingosine 1-phosphate receptor 2 CHEMBL2955 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Lysophosphatidic acid receptor 2 CHEMBL3724 | IC50 | 7.64 | 7.64 | 23.0 | 1 |
| Sphingosine 1-phosphate receptor 3 CHEMBL3892 | IC50 | 7.03 | 7.03 | 94.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 8.3 | mL.min-1.kg-1 | Rattus norvegicus |
| T1/2 | 2.6 | 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 | = | 1.3 | nM | 8.89 | Binding affinity to human sphingosine 1-phosphate receptor 1 expressed in CHO ce... | 15177461 |
| Sphingosine 1-phosphate receptor 2 | IC50 | = | 3.0 | nM | 8.52 | Binding affinity to human sphingosine 1-phosphate receptor 5 expressed in CHO ce... | 15177461 |
| Lysophosphatidic acid receptor 2 | IC50 | = | 23.0 | nM | 7.64 | Binding affinity to human sphingosine 1-phosphate receptor 4 expressed in CHO ce... | 15177461 |
| Sphingosine 1-phosphate receptor 3 | IC50 | = | 94.0 | nM | 7.03 | Binding affinity to human sphingosine 1-phosphate receptor 3 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