Compound Detail
CHEMBL1333510
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Basic Information
| ChEMBL ID | CHEMBL1333510 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WBGBOQGUFPAFOW-UHFFFAOYSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
379.9
MW (Da)
3.28
ALogP
6
HBA
1
HBD
89.0
PSA (Ų)
0.75
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 5.6
IC50 3 meas. best 5.99
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 4 CHEMBL3230 | IC50 | 5.99 | 5.47 | 1036.0 | 2 |
| Large ribosomal subunit protein eL19A CHEMBL1741172 | EC50 | 5.6 | 5.6 | 2504.0 | 1 |
| Protein RecA CHEMBL1741171 | EC50 | 5.24 | 5.24 | 5710.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 5.04 | 5.04 | 9027.0 | 1 |
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | IC50 | 4.63 | 4.63 | 23410.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 4 | IC50 | = | 1036.0 | nM | 5.99 | PUBCHEM_BIOASSAY: Fluorescence dose response cell-based high throughput screenin... | - |
| Large ribosomal subunit protein eL19A | EC50 | = | 2504.0 | nM | 5.6 | PUBCHEM_BIOASSAY: Dose Response of TOR pathway GFP-fusion proteins in Saccharomy... | - |
| Protein RecA | EC50 | = | 5710.0 | nM | 5.24 | PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... | - |
| Unchecked | EC50 | = | 9027.0 | nM | 5.04 | PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal... | - |
| Sphingosine 1-phosphate receptor 4 | IC50 | = | 11210.0 | nM | 4.95 | PUBCHEM_BIOASSAY: Late stage fluorescence dose response cell-based screening ass... | - |
| Sphingosine 1-phosphate receptor 1 | IC50 | = | 23410.0 | nM | 4.63 | PUBCHEM_BIOASSAY: Fluorescence-based counterscreen assay for S1P4 antagonists: C... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30523084 | 10.1126/science.aat9446 | Plasmodium berghei | 4 |
| 30523084 | 10.1126/science.aat9446 | HepG2-CD81 | 2 |
Data from ChEMBL 36 via Core Engine