Compound Detail
CHEMBL1458022
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Basic Information
| ChEMBL ID | CHEMBL1458022 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XSWVBZHBJKXQMC-UHFFFAOYSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
289.6
MW (Da)
3.50
ALogP
3
HBA
0
HBD
34.9
PSA (Ų)
0.81
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA damage-inducible transcript 3 protein CHEMBL2146304 | IC50 | 5.98 | 5.98 | 1040.0 | 1 |
| CHO CHEMBL613853 | IC50 | 5.86 | 5.86 | 1385.0 | 1 |
| X-box-binding protein 1 CHEMBL1741176 | IC50 | 5.63 | 5.63 | 2320.0 | 1 |
| Toll-like receptor 9 CHEMBL5804 | IC50 | 5.3 | 5.3 | 5019.0 | 1 |
| Beta Lactamase CHEMBL1293246 | IC50 | 5.29 | 5.29 | 5159.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.22 | 5.005 | 5970.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA damage-inducible transcript 3 protein | IC50 | = | 1040.0 | nM | 5.98 | PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmator... | - |
| CHO | IC50 | = | 1385.0 | nM | 5.86 | PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: Luminescen... | - |
| X-box-binding protein 1 | IC50 | = | 2320.0 | nM | 5.63 | PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory)... | - |
| Toll-like receptor 9 | IC50 | = | 5019.0 | nM | 5.3 | PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response as... | - |
| Beta Lactamase | IC50 | = | 5159.0 | nM | 5.29 | PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: fluorescen... | - |
| Unchecked | IC50 | = | 5970.0 | nM | 5.22 | PUBCHEM_BIOASSAY: High Throughput Screening Assay used to Identify Novel Compoun... | - |
| Unchecked | IC50 | = | 16340.0 | nM | 4.79 | PUBCHEM_BIOASSAY: A High Throughput Confirmatory Assay used to Identify Novel Co... | - |
Data from ChEMBL 36 via Core Engine