Compound Detail
CHEMBL1540377
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Basic Information
| ChEMBL ID | CHEMBL1540377 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DOIOALQHSXBINK-UHFFFAOYSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
481.4
MW (Da)
2.24
ALogP
6
HBA
0
HBD
92.6
PSA (Ų)
0.57
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.92
EC50 1 meas. best 5.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.92 | 5.895 | 1190.0 | 2 |
| Sphingosine 1-phosphate receptor 4 CHEMBL3230 | IC50 | 5.82 | 5.82 | 1519.0 | 1 |
| Heat shock factor protein 1 CHEMBL5313 | EC50 | 5.43 | 5.43 | 3703.0 | 1 |
| Galanin receptor type 2 CHEMBL3176 | IC50 | 5.27 | 5.27 | 5371.0 | 1 |
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | IC50 | 5.07 | 5.07 | 8586.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 1190.0 | nM | 5.92 | PUBCHEM_BIOASSAY: HTS Counterscreen for Detection of Compound Cytotoxicity in MI... | - |
| Unchecked | IC50 | = | 1340.0 | nM | 5.87 | PUBCHEM_BIOASSAY: HCS for Compounds that Down-Regulate Insulin Promoter Activity... | - |
| Sphingosine 1-phosphate receptor 4 | IC50 | = | 1519.0 | nM | 5.82 | PUBCHEM_BIOASSAY: Fluorescence dose response cell-based high throughput screenin... | - |
| Heat shock factor protein 1 | EC50 | = | 3703.0 | nM | 5.43 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators o... | - |
| Galanin receptor type 2 | IC50 | = | 5371.0 | nM | 5.27 | PUBCHEM_BIOASSAY: Dose Response cell-based high-throughput screening assay to id... | - |
| Sphingosine 1-phosphate receptor 1 | IC50 | = | 8586.0 | nM | 5.07 | 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