Compound Detail
CHEMBL1404578
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Basic Information
| ChEMBL ID | CHEMBL1404578 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IIVFQIWIHKVKTD-UHFFFAOYSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
447.9
MW (Da)
3.37
ALogP
7
HBA
1
HBD
107.5
PSA (Ų)
0.55
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.98
EC50 2 meas. best 4.94
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CHO CHEMBL613853 | IC50 | 5.98 | 5.98 | 1048.0 | 1 |
| Toll-like receptor 9 CHEMBL5804 | IC50 | 5.31 | 5.31 | 4850.0 | 1 |
| Type-1 angiotensin II receptor CHEMBL227 | IC50 | 5.23 | 5.23 | 5868.0 | 1 |
| Beta Lactamase CHEMBL1293246 | IC50 | 5.17 | 5.17 | 6715.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 4.94 | 4.925 | 11555.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CHO | IC50 | = | 1048.0 | nM | 5.98 | PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: Luminescen... | - |
| Toll-like receptor 9 | IC50 | = | 4850.0 | nM | 5.31 | PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response as... | - |
| Type-1 angiotensin II receptor | IC50 | = | 5868.0 | nM | 5.23 | PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Recepto... | - |
| Beta Lactamase | IC50 | = | 6715.0 | nM | 5.17 | PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: fluorescen... | - |
| Unchecked | EC50 | = | 11555.0 | nM | 4.94 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... | - |
| Unchecked | EC50 | = | 12204.0 | nM | 4.91 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... | - |
Data from ChEMBL 36 via Core Engine