Compound Detail
CHEMBL1369655
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Basic Information
| ChEMBL ID | CHEMBL1369655 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RSCMVRBCGVUKGX-CCEZHUSRSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
401.3
MW (Da)
3.29
ALogP
5
HBA
1
HBD
85.4
PSA (Ų)
0.75
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.08
EC50 1 meas. best 5.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 4 CHEMBL3230 | IC50 | 6.08 | 5.68 | 829.0 | 2 |
| Sphingosine 1-phosphate receptor 2 CHEMBL2955 | IC50 | 5.81 | 5.78 | 1555.0 | 2 |
| Protein RecA CHEMBL1741171 | EC50 | 5.55 | 5.55 | 2790.0 | 1 |
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | IC50 | 5.09 | 5.09 | 8147.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 4 | IC50 | = | 829.0 | nM | 6.08 | PUBCHEM_BIOASSAY: Fluorescence dose response cell-based high throughput screenin... | - |
| Sphingosine 1-phosphate receptor 2 | IC50 | = | 1555.0 | nM | 5.81 | PUBCHEM_BIOASSAY: Counterscreen for S1P2 Antagonists: Dose Response Cell-Based S... | - |
| Sphingosine 1-phosphate receptor 2 | IC50 | = | 1759.0 | nM | 5.75 | PUBCHEM_BIOASSAY: Dose Response Cell Based Assay for Antagonists of the S1P2 Rec... | - |
| Protein RecA | EC50 | = | 2790.0 | nM | 5.55 | PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... | - |
| Sphingosine 1-phosphate receptor 4 | IC50 | = | 5278.0 | nM | 5.28 | PUBCHEM_BIOASSAY: Late stage fluorescence dose response cell-based screening ass... | - |
| Sphingosine 1-phosphate receptor 1 | IC50 | = | 8147.0 | nM | 5.09 | PUBCHEM_BIOASSAY: Fluorescence-based counterscreen assay for S1P4 antagonists: C... | - |
Data from ChEMBL 36 via Core Engine