Compound Detail
CHEMBL518575
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Basic Information
| ChEMBL ID | CHEMBL518575 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VTZLPXIVTAFLQG-QUMQEAAQSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
280.4
MW (Da)
3.58
ALogP
3
HBA
0
HBD
26.9
PSA (Ų)
0.77
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.64
EC50 2 meas. best 5.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HL-60 CHEMBL383 | IC50 | 5.64 | 5.64 | 2300.0 | 1 |
| Nuclear factor NF-kappa-B complex CHEMBL2094258 | EC50 | 5.06 | 5.06 | 8633.0 | 1 |
| Beta Lactamase CHEMBL1293246 | IC50 | 4.96 | 4.96 | 10863.0 | 1 |
| Toll-like receptor 9 CHEMBL5804 | IC50 | 4.91 | 4.91 | 12194.0 | 1 |
| Endoribonuclease toxin MazF CHEMBL1795096 | EC50 | 4.62 | 4.62 | 23900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HL-60 | IC50 | = | 2300.0 | nM | 5.64 | Cytotoxicity against human HL60 cells after 72 hrs by MTT assay | 19243951 |
| Nuclear factor NF-kappa-B complex | EC50 | = | 8633.0 | nM | 5.06 | PUBCHEM_BIOASSAY: Name: High Throughput Screen to Identify Compounds that increa... | - |
| Beta Lactamase | IC50 | = | 10863.0 | nM | 4.96 | PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: fluorescen... | - |
| Toll-like receptor 9 | IC50 | = | 12194.0 | nM | 4.91 | PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response as... | - |
| Endoribonuclease toxin MazF | EC50 | = | 23900.0 | nM | 4.62 | PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19243951 | 10.1016/j.bmc.2008.10.044 | HL-60 | 1 |
| 19243951 | 10.1016/j.bmc.2008.10.044 | No relevant target | 1 |
| 20728364 | 10.1016/j.bmc.2010.07.063 | MDA-MB-231 | 1 |
| 20728364 | 10.1016/j.bmc.2010.07.063 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine