Compound Detail
CHEMBL3401384
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3cccc(C(N)=O)c3)c2)CC1
Basic Information
| ChEMBL ID | CHEMBL3401384 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XQIPJVCZJQBZLV-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
549.6
MW (Da)
6.69
ALogP
5
HBA
3
HBD
114.1
PSA (Ų)
0.26
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 2 CHEMBL2955 | IC50 | 7.89 | 7.355 | 13.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 2 | IC50 | = | 13.0 | nM | 7.89 | Displacement of [33P]-S1P from human S1P2 receptor expressed in CHOK1 cells afte... | 25746814 |
| Sphingosine 1-phosphate receptor 2 | IC50 | = | 150.0 | nM | 6.82 | Antagonist activity at human S1P2 receptor overexpressed in CHO cells assessed a... | 25746814 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25746814 | 10.1016/j.bmcl.2015.02.029 | Sphingosine 1-phosphate receptor 2 | 2 |
| 25746814 | 10.1016/j.bmcl.2015.02.029 | Lysophosphatidic acid receptor 1 | 1 |
| 25746814 | 10.1016/j.bmcl.2015.02.029 | Sphingosine 1-phosphate receptor 3 | 1 |
| 25746814 | 10.1016/j.bmcl.2015.02.029 | Lysophosphatidic acid receptor 2 | 1 |
Data from ChEMBL 36 via Core Engine