Compound Detail
CHEMBL1163377
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Basic Information
| ChEMBL ID | CHEMBL1163377 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GUNUJEHGUYLPRR-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
290.8
MW (Da)
1.76
ALogP
4
HBA
0
HBD
40.6
PSA (Ų)
0.79
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.56
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.56 | 6.265 | 275.8 | 2 |
| Tyrosyl-DNA phosphodiesterase 2 CHEMBL2169736 | IC50 | 6.24 | 6.24 | 581.0 | 1 |
| Cysteine protease ATG4B CHEMBL1741221 | IC50 | 5.7 | 5.7 | 2020.0 | 1 |
| Phospholipase A2 CHEMBL4426 | IC50 | 4.23 | 4.23 | 58900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 275.83 | nM | 6.56 | PubChem BioAssay. Fluorescence-based biochemical high throughput screening dose ... | - |
| Tyrosyl-DNA phosphodiesterase 2 | IC50 | = | 581.05 | nM | 6.24 | PubChem BioAssay. Epi Absorbance-based biochemical high throughput dose response... | - |
| Unchecked | IC50 | = | 1075.0 | nM | 5.97 | PubChem BioAssay. Counterscreen for inhibitors of Crimean-Congo Hemorrhagic Feve... | - |
| Cysteine protease ATG4B | IC50 | = | 2020.0 | nM | 5.7 | PUBCHEM_BIOASSAY: Dose response confirmation of the uHTS fluorescent assay for i... | - |
| Phospholipase A2 | IC50 | = | 58900.0 | nM | 4.23 | PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS hits for ATG4B inhibitors ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20207052 | 10.1016/j.ejmech.2010.02.023 | Candida albicans | 1 |
| 20207052 | 10.1016/j.ejmech.2010.02.023 | Cryptococcus neoformans | 1 |
| 20207052 | 10.1016/j.ejmech.2010.02.023 | Sporothrix schenckii | 1 |
| 20207052 | 10.1016/j.ejmech.2010.02.023 | Trichophyton mentagrophytes | 1 |
| 20207052 | 10.1016/j.ejmech.2010.02.023 | Aspergillus fumigatus | 1 |
| 20207052 | 10.1016/j.ejmech.2010.02.023 | Candida parapsilosis | 1 |
| 20207052 | 10.1016/j.ejmech.2010.02.023 | Escherichia coli | 1 |
| 20207052 | 10.1016/j.ejmech.2010.02.023 | Staphylococcus aureus | 1 |
| 20207052 | 10.1016/j.ejmech.2010.02.023 | Klebsiella pneumoniae | 1 |
| 20207052 | 10.1016/j.ejmech.2010.02.023 | Pseudomonas aeruginosa | 1 |
| 30562026 | 10.1021/acs.jmedchem.8b01720 | Cystathionine gamma-lyase | 1 |
Data from ChEMBL 36 via Core Engine