Compound Detail
CHEMBL3401386
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CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(C(=O)NC)cc3)c2)CC1
Basic Information
| ChEMBL ID | CHEMBL3401386 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YEQCUMLGXGWVKC-UHFFFAOYSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
563.7
MW (Da)
6.96
ALogP
5
HBA
3
HBD
100.1
PSA (Ų)
0.25
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.52
Kd 1 meas. best 8.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 2 CHEMBL2955 | IC50 | 8.52 | 8.045 | 3.0 | 2 |
| Sphingosine 1-phosphate receptor 2 CHEMBL2955 | Kd | 8.38 | 8.38 | 4.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 2 | IC50 | = | 3.0 | nM | 8.52 | Displacement of [33P]-S1P from human S1P2 receptor expressed in CHOK1 cells afte... | 25746814 |
| Sphingosine 1-phosphate receptor 2 | Kd | = | 4.15 | nM | 8.38 | Binding affinity to S1PR2 (unknown origin) assessed as dissociation constant by ... | 36269639 |
| Sphingosine 1-phosphate receptor 2 | IC50 | = | 27.0 | nM | 7.57 | 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 |
| 36269639 | 10.1021/acs.jmedchem.2c00958 | Sphingosine 1-phosphate receptor 2 | 1 |
Data from ChEMBL 36 via Core Engine