Compound Detail
CHEMBL3401381
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CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(S(C)(=O)=O)cc3)c2)CC1
Basic Information
| ChEMBL ID | CHEMBL3401381 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SBXWRRBHODFQNS-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
584.7
MW (Da)
7.00
ALogP
6
HBA
2
HBD
105.2
PSA (Ų)
0.27
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 2 CHEMBL2955 | IC50 | 7.35 | 7.295 | 45.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 2 | IC50 | = | 45.0 | nM | 7.35 | Displacement of [33P]-S1P from human S1P2 receptor expressed in CHOK1 cells afte... | 25746814 |
| Sphingosine 1-phosphate receptor 2 | IC50 | = | 58.0 | nM | 7.24 | 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