Compound Detail
CHEMBL131770
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Basic Information
| ChEMBL ID | CHEMBL131770 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YXAKCQIIROBKOP-HSSGTREWSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
308.3
MW (Da)
3.84
ALogP
4
HBA
3
HBD
77.8
PSA (Ų)
0.45
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 1 CHEMBL4822 | IC50 | 5.59 | 5.59 | 2540.0 | 1 |
| Beta Lactamase CHEMBL1293246 | IC50 | 5.29 | 5.29 | 5133.0 | 1 |
| Glycogen synthase kinase-3 beta CHEMBL262 | IC50 | 5.08 | 5.08 | 8390.0 | 1 |
| Toll-like receptor 9 CHEMBL5804 | IC50 | 5.01 | 5.01 | 9767.0 | 1 |
| CHO CHEMBL613853 | IC50 | 4.4 | 4.4 | 40050.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 1 | IC50 | = | 2540.0 | nM | 5.59 | Inhibition of human recombinant BACE1 using M-2420 as substrate preincubated for... | 26696252 |
| Beta Lactamase | IC50 | = | 5133.0 | nM | 5.29 | PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: fluorescen... | - |
| Glycogen synthase kinase-3 beta | IC50 | = | 8390.0 | nM | 5.08 | Inhibition of human recombinant GSK3-beta using prephosphorylated polypeptide as... | 26696252 |
| Toll-like receptor 9 | IC50 | = | 9767.0 | nM | 5.01 | PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response as... | - |
| CHO | IC50 | = | 40050.0 | nM | 4.4 | PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: Luminescen... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26696252 | 10.1021/acs.jmedchem.5b00894 | ADMET | 3 |
| 26696252 | 10.1021/acs.jmedchem.5b00894 | Unchecked | 2 |
| 24360557 | 10.1016/j.bmcl.2013.11.039 | Beta-secretase 1 | 1 |
| 26696252 | 10.1021/acs.jmedchem.5b00894 | Glycogen synthase kinase-3 beta | 1 |
| 26696252 | 10.1021/acs.jmedchem.5b00894 | Beta-secretase 1 | 1 |
| 32883638 | 10.1016/j.ejmech.2020.112754 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine