Compound Detail
CHEMBL610198
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Basic Information
| ChEMBL ID | CHEMBL610198 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VKWCOHVAHQOJGU-UHFFFAOYSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
241.1
MW (Da)
2.54
ALogP
3
HBA
0
HBD
34.9
PSA (Ų)
0.77
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.73
EC50 2 meas. best 5.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 5.85 | 5.85 | 1410.0 | 1 |
| Sphingosine 1-phosphate receptor 4 CHEMBL3230 | IC50 | 5.73 | 5.73 | 1860.0 | 1 |
| X-box-binding protein 1 CHEMBL1741176 | IC50 | 5.28 | 5.28 | 5230.0 | 1 |
| Heat shock factor protein 1 CHEMBL5313 | EC50 | 5.26 | 5.26 | 5448.0 | 1 |
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | IC50 | 5.06 | 5.06 | 8706.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 1410.0 | nM | 5.85 | PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... | - |
| Sphingosine 1-phosphate receptor 4 | IC50 | = | 1860.0 | nM | 5.73 | PUBCHEM_BIOASSAY: Fluorescence dose response cell-based high throughput screenin... | - |
| X-box-binding protein 1 | IC50 | = | 5230.0 | nM | 5.28 | PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory)... | - |
| Heat shock factor protein 1 | EC50 | = | 5448.0 | nM | 5.26 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... | - |
| Sphingosine 1-phosphate receptor 1 | IC50 | = | 8706.0 | nM | 5.06 | 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 |
| 19781950 | 10.1016/j.bmc.2009.08.067 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine