Compound Detail
CHEMBL1418079
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Basic Information
| ChEMBL ID | CHEMBL1418079 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JSCFSSXRGZMLJQ-UHFFFAOYSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
310.2
MW (Da)
3.35
ALogP
3
HBA
2
HBD
45.1
PSA (Ų)
0.34
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.64
EC50 2 meas. best 5.67
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 5.67 | 5.545 | 2158.0 | 2 |
| Beta Lactamase CHEMBL1293246 | IC50 | 5.64 | 5.64 | 2270.0 | 1 |
| Toll-like receptor 9 CHEMBL5804 | IC50 | 5.51 | 5.51 | 3122.0 | 1 |
| CHO CHEMBL613853 | IC50 | 5.4 | 5.4 | 3974.0 | 1 |
| Runt-related transcription factor 1/Core-binding factor subunit beta CHEMBL2093862 | IC50 | 4.41 | 4.41 | 38700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 2158.0 | nM | 5.67 | PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... | - |
| Beta Lactamase | IC50 | = | 2270.0 | nM | 5.64 | PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: fluorescen... | - |
| Toll-like receptor 9 | IC50 | = | 3122.0 | nM | 5.51 | PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response as... | - |
| Unchecked | EC50 | = | 3835.0 | nM | 5.42 | PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... | - |
| CHO | IC50 | = | 3974.0 | nM | 5.4 | PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: Luminescen... | - |
| Runt-related transcription factor 1/Core-binding factor subunit beta | IC50 | = | 38700.0 | nM | 4.41 | PUBCHEM_BIOASSAY: uHTS identification of compounds inhibiting the binding betwee... | - |
Data from ChEMBL 36 via Core Engine