Compound Detail
CHEMBL4646315
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COc1cccc(SC[C@@H]2CCc3cc([C@H]4CC[C@](N)(COP(=O)(O)O)C4)ccc3C2)c1
Basic Information
| ChEMBL ID | CHEMBL4646315 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LMYHLCLZWOIUDH-QATBIIFWSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
477.6
MW (Da)
4.67
ALogP
5
HBA
3
HBD
102.0
PSA (Ų)
0.38
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 7.26
IC50 2 meas. best 7.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine-1-phosphate lyase 1 CHEMBL3286061 | EC50 | 7.26 | 6.26 | 55.0 | 2 |
| Sphingosine-1-phosphate lyase 1 CHEMBL3286061 | IC50 | 7.26 | 7.26 | 55.0 | 1 |
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | EC50 | 7.26 | 6.76 | 55.0 | 2 |
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | IC50 | 7.26 | 7.26 | 55.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 | EC50 | = | 55.0 | nM | 7.26 | hS1P1ERK Phosphorylation Assay: hS1P1/CHO cells were plated into BD Amine 384-we... | - |
| Sphingosine-1-phosphate lyase 1 | EC50 | = | 55.0 | nM | 7.26 | hS1P1 ERK Phosphorylation (S1P1 pERK): hS1P1/CHO cells were plated into BD Amine... | - |
| Sphingosine 1-phosphate receptor 1 | IC50 | = | 55.0 | nM | 7.26 | Binding Assay: Membranes were prepared from CHO cells expressing human S1P1. Cel... | - |
| Sphingosine-1-phosphate lyase 1 | IC50 | = | 55.0 | nM | 7.26 | S1P1 Binding Assay: Membranes were prepared from CHO cells expressing human S1P1... | - |
| Sphingosine 1-phosphate receptor 1 | EC50 | = | 550.0 | nM | 6.26 | [35S] GTPgammaS Binding Assays: Compounds were loaded in a 384 Falcon v-bottom p... | - |
| Sphingosine-1-phosphate lyase 1 | EC50 | = | 5500.0 | nM | 5.26 | Receptor [35S] GTPgammaS Binding Assays: (S1P1 GTPgammaS/S1P3 GTPgammaS): Compou... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32944145 | 10.1021/acsmedchemlett.0c00333 | Cardiac muscle cell | 2 |
Data from ChEMBL 36 via Core Engine