Compound Detail
CHEMBL1083841
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Basic Information
| ChEMBL ID | CHEMBL1083841 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KBFWNTPZEXXBFF-NRFANRHFSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
425.6
MW (Da)
2.75
ALogP
5
HBA
2
HBD
101.7
PSA (Ų)
0.47
QED
0
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 6.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | EC50 | 6.34 | 6.34 | 460.0 | 1 |
| Sphingosine 1-phosphate receptor 5 CHEMBL2274 | EC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Sphingosine 1-phosphate receptor 4 CHEMBL3230 | EC50 | 5.77 | 5.77 | 1700.0 | 1 |
| Sphingosine 1-phosphate receptor 3 CHEMBL3892 | EC50 | 5.62 | 5.62 | 2400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 | EC50 | = | 460.0 | nM | 6.34 | Agonist activity at human S1P1 receptor expressed in CHO cells assessed as induc... | 20153186 |
| Sphingosine 1-phosphate receptor 5 | EC50 | = | 1000.0 | nM | 6.0 | Agonist activity at human S1P5 receptor expressed in CHO cells assessed as induc... | 20153186 |
| Sphingosine 1-phosphate receptor 4 | EC50 | = | 1700.0 | nM | 5.77 | Agonist activity at human S1P4 receptor expressed in CHO cells assessed as induc... | 20153186 |
| Sphingosine 1-phosphate receptor 3 | EC50 | = | 2400.0 | nM | 5.62 | Agonist activity at human S1P3 receptor expressed in CHO cells assessed as induc... | 20153186 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20153186 | 10.1016/j.bmcl.2010.01.118 | Sphingosine 1-phosphate receptor 1 | 1 |
| 20153186 | 10.1016/j.bmcl.2010.01.118 | Sphingosine 1-phosphate receptor 2 | 1 |
| 20153186 | 10.1016/j.bmcl.2010.01.118 | Sphingosine 1-phosphate receptor 3 | 1 |
| 20153186 | 10.1016/j.bmcl.2010.01.118 | Sphingosine 1-phosphate receptor 4 | 1 |
| 20153186 | 10.1016/j.bmcl.2010.01.118 | Sphingosine 1-phosphate receptor 5 | 1 |
| 20153186 | 10.1016/j.bmcl.2010.01.118 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine