Compound Detail
CHEMBL3298066
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Basic Information
| ChEMBL ID | CHEMBL3298066 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PNIFOHGQPKXLJE-SDQBBNPISA-N |
5
Targets
5
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
286.2
MW (Da)
2.13
ALogP
6
HBA
4
HBD
107.2
PSA (Ų)
0.47
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.57
Ki 2 meas. best 5.46
EC50 1 meas. best 4.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amyloid-beta precursor protein CHEMBL2487 | IC50 | 5.57 | 5.57 | 2700.0 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 5.46 | 5.46 | 3470.0 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 5.03 | 5.03 | 9350.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 4.92 | 4.92 | 12000.0 | 1 |
| Arginase-1 CHEMBL1075060 | IC50 | 3.6 | 3.6 | 254000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amyloid-beta precursor protein | IC50 | = | 2700.0 | nM | 5.57 | Inhibition of amyloid beta1-42 (unknown origin) aggregation assessed as amyloid ... | 24878198 |
| Adenosine receptor A1 | Ki | = | 3470.0 | nM | 5.46 | Antagonist activity at rat adenosine A1 receptor | 30881617 |
| Adenosine receptor A2a | Ki | = | 9350.0 | nM | 5.03 | Antagonist activity at rat adenosine A2A receptor | 30881617 |
| Human immunodeficiency virus 1 | EC50 | = | 12000.0 | nM | 4.92 | Antiviral activity against HIV-1 infected in human C8166 cells assessed as reduc... | 36126323 |
| Arginase-1 | IC50 | = | 254000.0 | nM | 3.6 | Inhibition of bovine liver arginase 1 using L-arginine as substrate incubated fo... | 38784454 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24878198 | 10.1016/j.bmcl.2014.05.008 | Amyloid-beta precursor protein | 3 |
| 30881617 | 10.1039/C8MD00540K | Adenosine receptor A1 | 1 |
| 30881617 | 10.1039/C8MD00540K | Adenosine receptor A2a | 1 |
| 36126323 | 10.1021/acs.jmedchem.2c01150 | Human immunodeficiency virus 1 | 1 |
| 38784454 | 10.1039/d3md00713h | Arginase-1 | 1 |
Data from ChEMBL 36 via Core Engine