Compound Detail
CHEMBL1699845
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Basic Information
| ChEMBL ID | CHEMBL1699845 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QPTXRNYONDDBEL-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
284.7
MW (Da)
3.60
ALogP
3
HBA
0
HBD
43.4
PSA (Ų)
0.85
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CHO CHEMBL613853 | IC50 | 6.13 | 6.13 | 738.1 | 1 |
| Toll-like receptor 9 CHEMBL5804 | IC50 | 5.58 | 5.58 | 2626.0 | 1 |
| Hexokinase HKDC1 CHEMBL1741200 | IC50 | 5.35 | 5.175 | 4470.0 | 2 |
| Beta Lactamase CHEMBL1293246 | IC50 | 4.99 | 4.99 | 10161.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CHO | IC50 | = | 738.11 | nM | 6.13 | PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: Luminescen... | - |
| Toll-like receptor 9 | IC50 | = | 2626.0 | nM | 5.58 | PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response as... | - |
| Hexokinase HKDC1 | IC50 | = | 4470.0 | nM | 5.35 | PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain ... | - |
| Hexokinase HKDC1 | IC50 | = | 10000.0 | nM | 5.0 | PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain ... | - |
| Beta Lactamase | IC50 | = | 10161.0 | nM | 4.99 | PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: fluorescen... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21930375 | 10.1016/j.bmcl.2011.08.095 | Trichophyton mentagrophytes | 3 |
| 21930375 | 10.1016/j.bmcl.2011.08.095 | Candida albicans | 2 |
| 21930375 | 10.1016/j.bmcl.2011.08.095 | Cryptococcus neoformans | 2 |
| 21930375 | 10.1016/j.bmcl.2011.08.095 | Sporothrix schenckii | 1 |
| 21930375 | 10.1016/j.bmcl.2011.08.095 | Aspergillus fumigatus | 1 |
| 21930375 | 10.1016/j.bmcl.2011.08.095 | Candida parapsilosis | 1 |
| 21930375 | 10.1016/j.bmcl.2011.08.095 | Escherichia coli | 1 |
| 21930375 | 10.1016/j.bmcl.2011.08.095 | Staphylococcus aureus | 1 |
| 21930375 | 10.1016/j.bmcl.2011.08.095 | Klebsiella pneumoniae | 1 |
| 21930375 | 10.1016/j.bmcl.2011.08.095 | Pseudomonas aeruginosa | 1 |
Data from ChEMBL 36 via Core Engine