Compound Detail
CHEMBL117804
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Basic Information
| ChEMBL ID | CHEMBL117804 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YKOSADJQCBRMRR-UHFFFAOYSA-N |
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
249.3
MW (Da)
3.28
ALogP
3
HBA
1
HBD
37.8
PSA (Ų)
0.77
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.35 | 4.858 | 450.0 | 5 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 5.39 | 5.39 | 4100.0 | 1 |
| Amyloid-beta precursor protein CHEMBL2487 | IC50 | 4.92 | 4.92 | 11900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 450.0 | nM | 6.35 | PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of B-c... | - |
| Epidermal growth factor receptor | IC50 | = | 4100.0 | nM | 5.39 | Evaluation of inhibitory activity against phospholipase C-gamma1 phosphorylation... | 7658435 |
| Unchecked | IC50 | = | 11000.0 | nM | 4.96 | Inhibition of Mycobacterium bovis BCG cytochrome bd oxidase with ATP synthase ov... | 38516593 |
| Amyloid-beta precursor protein | IC50 | = | 11900.0 | nM | 4.92 | Inhibition of HFIP-induced human recombinant amyloid beta (1 to 40 residues) agg... | 27951490 |
| Unchecked | IC50 | = | 27000.0 | nM | 4.57 | Inhibition of Mycobacterium tuberculosis H37Rv cytochrome bd oxidase with ATP sy... | 38516593 |
| Unchecked | IC50 | = | 60100.0 | nM | 4.22 | PUBCHEM_BIOASSAY: Dose response confirmation of uHTS of chemical inhibitors of B... | - |
| Unchecked | IC50 | = | 64200.0 | nM | 4.19 | PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of B-cel... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27951490 | 10.1016/j.ejmech.2016.12.005 | Amyloid-beta precursor protein | 3 |
| 38516593 | 10.1039/d3md00587a | Unchecked | 2 |
| 7658435 | 10.1021/jm00018a008 | Epidermal growth factor receptor | 1 |
| 35933788 | 10.1016/j.ejmech.2022.114620 | Adenosine receptor A2a | 1 |
Data from ChEMBL 36 via Core Engine