Compound Detail
CHEMBL2336066
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C/C(=N\OCc1ccc(C2CCCCC2)c(C(F)(F)F)c1)c1ccc(CNCCC(=O)O)c(Br)c1
Basic Information
| ChEMBL ID | CHEMBL2336066 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MKLBCKJXIOCLSN-VTNSRFBWSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
555.4
MW (Da)
7.02
ALogP
4
HBA
2
HBD
70.9
PSA (Ų)
0.19
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | EC50 | 9.4 | 9.4 | 0.4 | 1 |
| Sphingosine 1-phosphate receptor 3 CHEMBL3892 | EC50 | 5.96 | 5.96 | 1100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 | EC50 | = | 0.4 | nM | 9.4 | Agonist activity at human S1P1 receptor transfected in CHO cells incubated for 1... | 24900670 |
| Sphingosine 1-phosphate receptor 3 | EC50 | = | 1100.0 | nM | 5.96 | Agonist activity at human S1P3 receptor transfected in CHO cells incubated for 1... | 24900670 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900670 | 10.1021/ml300396r | Sphingosine 1-phosphate receptor 3 | 2 |
| 24900670 | 10.1021/ml300396r | Sphingosine 1-phosphate receptor 1 | 2 |
Data from ChEMBL 36 via Core Engine