Compound Detail
CHEMBL1950462
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Basic Information
| ChEMBL ID | CHEMBL1950462 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QVGJBXLXNGAZPZ-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
314.4
MW (Da)
2.97
ALogP
4
HBA
2
HBD
42.5
PSA (Ų)
0.66
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.91
EC50 1 meas. best 5.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania donovani CHEMBL367 | IC50 | 5.91 | 5.91 | 1240.0 | 1 |
| Hepatitis C virus CHEMBL379 | EC50 | 5.82 | 5.82 | 1500.0 | 1 |
| Trypanosoma brucei CHEMBL612849 | IC50 | 5.69 | 5.69 | 2040.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 5.5 | 5.385 | 3180.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania donovani | IC50 | = | 1240.0 | nM | 5.91 | Antileishmanial activity against Leishmania donovani S1 promastigotes after 72 h... | 22248858 |
| Hepatitis C virus | EC50 | = | 1500.0 | nM | 5.82 | Antiviral activity against cell culture derived HCV expressing NS5A-GFP fusion p... | 24177358 |
| Trypanosoma brucei | IC50 | = | 2040.0 | nM | 5.69 | Antitrypanosomal activity against Trypanosoma brucei MITat 427 clone 221a trypom... | 22248858 |
| Plasmodium falciparum | IC50 | = | 3180.0 | nM | 5.5 | Antimalarial activity against chloroquine-sensitive Plasmodium falciparum D6 aft... | 29223887 |
| Plasmodium falciparum | IC50 | = | 5410.0 | nM | 5.27 | Antimalarial activity against chloroquine-resistant Plasmodium falciparum W2 aft... | 29223887 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22248858 | 10.1016/j.bmcl.2011.12.101 | ADMET | 2 |
| 29223887 | 10.1016/j.ejmech.2017.11.069 | Plasmodium falciparum | 2 |
| 29223887 | 10.1016/j.ejmech.2017.11.069 | Unchecked | 2 |
| 22248858 | 10.1016/j.bmcl.2011.12.101 | Trypanosoma cruzi | 1 |
| 22248858 | 10.1016/j.bmcl.2011.12.101 | Trypanosoma brucei | 1 |
| 22248858 | 10.1016/j.bmcl.2011.12.101 | Leishmania donovani | 1 |
| 22248858 | 10.1016/j.bmcl.2011.12.101 | Vero | 1 |
| 24177358 | 10.1016/j.ejmech.2013.09.055 | Unchecked | 1 |
| 24177358 | 10.1016/j.ejmech.2013.09.055 | Huh-7 | 1 |
| 24177358 | 10.1016/j.ejmech.2013.09.055 | Hepatitis C virus | 1 |
| 29223887 | 10.1016/j.ejmech.2017.11.069 | Toxoplasma gondii | 1 |
| 29223887 | 10.1016/j.ejmech.2017.11.069 | Vero | 1 |
Data from ChEMBL 36 via Core Engine