Compound Detail
CHEMBL1728280
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Basic Information
| ChEMBL ID | CHEMBL1728280 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DIQVRTKHSPGCNE-UHFFFAOYSA-N |
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
255.2
MW (Da)
1.12
ALogP
6
HBA
1
HBD
95.2
PSA (Ų)
0.82
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.4
EC50 1 meas. best 4.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.4 | 6.235 | 396.1 | 2 |
| Tyrosyl-DNA phosphodiesterase 2 CHEMBL2169736 | IC50 | 6.07 | 6.07 | 842.5 | 1 |
| Hexokinase HKDC1 CHEMBL1741200 | IC50 | 5.81 | 5.775 | 1560.0 | 2 |
| Cysteine protease ATG4B CHEMBL1741221 | IC50 | 5.17 | 5.17 | 6810.0 | 1 |
| Mitochondrial peptide methionine sulfoxide reductase CHEMBL2007622 | EC50 | 4.85 | 4.85 | 14085.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 396.15 | nM | 6.4 | PubChem BioAssay. Fluorescence-based biochemical high throughput screening dose ... | - |
| Tyrosyl-DNA phosphodiesterase 2 | IC50 | = | 842.48 | nM | 6.07 | PubChem BioAssay. Epi Absorbance-based biochemical high throughput dose response... | - |
| Unchecked | IC50 | = | 853.3 | nM | 6.07 | PubChem BioAssay. Counterscreen for inhibitors of Crimean-Congo Hemorrhagic Feve... | - |
| Hexokinase HKDC1 | IC50 | = | 1560.0 | nM | 5.81 | PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain ... | - |
| Hexokinase HKDC1 | IC50 | = | 1830.0 | nM | 5.74 | PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain ... | - |
| Cysteine protease ATG4B | IC50 | = | 6810.0 | nM | 5.17 | PUBCHEM_BIOASSAY: Dose response confirmation of the uHTS fluorescent assay for i... | - |
| Mitochondrial peptide methionine sulfoxide reductase | EC50 | = | 14085.0 | nM | 4.85 | PUBCHEM_BIOASSAY: Absorbance-based biochemical high throughput dose response ass... | - |
Data from ChEMBL 36 via Core Engine