Compound Detail
CHEMBL3909064
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N#CC1(NC(=O)C(O)c2ccc3c(c2)CCc2c-3noc2-c2noc(-c3ccccc3)c2C(F)(F)F)CC1
Basic Information
| ChEMBL ID | CHEMBL3909064 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XVGCLGONKUIZED-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
520.5
MW (Da)
4.99
ALogP
7
HBA
2
HBD
125.2
PSA (Ų)
0.38
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.77
IC50 1 meas. best 8.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | EC50 | 8.77 | 8.77 | 1.7 | 1 |
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | IC50 | 8.39 | 8.39 | 4.1 | 1 |
| Sphingosine 1-phosphate receptor 3 CHEMBL3892 | EC50 | 5.07 | 5.07 | 8500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 | EC50 | = | 1.7 | nM | 8.77 | GTPgammaS Binding Assay: Compounds were loaded in a 384 Falcon v-bottom plate (0... | - |
| Sphingosine 1-phosphate receptor 1 | IC50 | = | 4.1 | nM | 8.39 | Binding Assay: Membranes were prepared from CHO cells expressing human S1P1. Cel... | - |
| Sphingosine 1-phosphate receptor 3 | EC50 | = | 8500.0 | nM | 5.07 | GTPgammaS Binding Assay: Compounds were loaded in a 384 Falcon v-bottom plate (0... | - |
Data from ChEMBL 36 via Core Engine