Compound Detail
CHEMBL1651057
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Basic Information
| ChEMBL ID | CHEMBL1651057 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RQKZSECOVAPECY-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
306.3
MW (Da)
3.36
ALogP
5
HBA
0
HBD
82.3
PSA (Ų)
0.42
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 4.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| AGS CHEMBL613860 | IC50 | 4.32 | 4.32 | 47700.0 | 1 |
| J82 CHEMBL614586 | IC50 | 4.32 | 4.32 | 48300.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 4.25 | 4.25 | 56000.0 | 1 |
| MRC5 CHEMBL614181 | IC50 | 4.1 | 4.1 | 80000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| J82 | IC50 | = | 48300.0 | nM | 4.32 | Cytotoxicity against human J82 cells assessed as cell viability after 72 hrs by ... | 23454511 |
| AGS | IC50 | = | 47700.0 | nM | 4.32 | Cytotoxicity against human AGS cells assessed as cell viability after 72 hrs by ... | 23454511 |
| Plasmodium falciparum | IC50 | = | 56000.0 | nM | 4.25 | Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum FCR-... | 23164712 |
| MRC5 | IC50 | = | 80000.0 | nM | 4.1 | Cytotoxicity against human MRC5 cells | 23164712 |
| MRC5 | IC50 | = | 80000.0 | nM | 4.1 | Cytotoxicity against human MRC5 cells assessed as cell viability after 72 hrs by... | 23454511 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20961068 | 10.1021/np100370g | NON-PROTEIN TARGET | 3 |
| 20961068 | 10.1021/np100370g | AGS | 1 |
| 20961068 | 10.1021/np100370g | SK-MES-1 | 1 |
| 20961068 | 10.1021/np100370g | J82 | 1 |
| 23164712 | 10.1016/j.bmcl.2012.10.092 | Unchecked | 1 |
| 23164712 | 10.1016/j.bmcl.2012.10.092 | MRC5 | 1 |
| 23164712 | 10.1016/j.bmcl.2012.10.092 | Plasmodium falciparum | 1 |
| 23454511 | 10.1016/j.ejmech.2013.01.049 | SK-MES-1 | 1 |
| 23454511 | 10.1016/j.ejmech.2013.01.049 | MRC5 | 1 |
| 23454511 | 10.1016/j.ejmech.2013.01.049 | J82 | 1 |
| 23454511 | 10.1016/j.ejmech.2013.01.049 | AGS | 1 |
Data from ChEMBL 36 via Core Engine