Compound Detail
CHEMBL2179170
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Basic Information
| ChEMBL ID | CHEMBL2179170 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | APRLJIKXNXQBNL-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
303.8
MW (Da)
4.60
ALogP
2
HBA
2
HBD
49.3
PSA (Ų)
0.85
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Toxoplasma gondii CHEMBL612888 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
| P2X purinoceptor 1 CHEMBL2094 | IC50 | 6.25 | 6.25 | 567.0 | 1 |
| SARS-CoV-2 CHEMBL4303835 | IC50 | 5.82 | 5.82 | 1510.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 5.51 | 5.51 | 3100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Toxoplasma gondii | IC50 | = | 8.0 | nM | 8.1 | Antiapicomplexan activity against Toxoplasma gondii RH tachyzoites expressing ye... | 22970937 |
| P2X purinoceptor 1 | IC50 | = | 567.0 | nM | 6.25 | Antagonist activity at non-desensitizing human P2X1 receptor ( P2X2/P2X1 chimera... | 32345019 |
| SARS-CoV-2 | IC50 | = | 1510.0 | nM | 5.82 | Antiviral activity against SARS-CoV-2 infected in African Green monkey Vero cell... | 35344901 |
| Plasmodium falciparum | IC50 | = | 3100.0 | nM | 5.51 | Antiapicomplexan activity against chloroquine-sensitive Plasmodium falciparum D6... | 22970937 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22970937 | 10.1021/jm3007596 | Toxoplasma gondii | 8 |
| 22970937 | 10.1021/jm3007596 | Plasmodium falciparum | 3 |
| 32345019 | 10.1021/acs.jmedchem.0c00435 | P2X purinoceptor 1 | 2 |
| 35344901 | 10.1016/j.ejmech.2022.114295 | Vero C1008 | 2 |
| 35344901 | 10.1016/j.ejmech.2022.114295 | ADMET | 2 |
| 22970937 | 10.1021/jm3007596 | HFF | 1 |
| 35344901 | 10.1016/j.ejmech.2022.114295 | SARS-CoV-2 | 1 |
Data from ChEMBL 36 via Core Engine