Compound Detail
CHEMBL1950476
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Basic Information
| ChEMBL ID | CHEMBL1950476 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZGDOQIIDWYIVGP-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
540.7
MW (Da)
6.52
ALogP
6
HBA
2
HBD
61.0
PSA (Ų)
0.15
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei CHEMBL612849 | IC50 | 6.77 | 6.77 | 170.0 | 1 |
| Leishmania donovani CHEMBL367 | IC50 | 6.62 | 6.62 | 240.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 6.48 | 6.395 | 330.0 | 2 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 6.14 | 6.14 | 730.0 | 1 |
| Vero CHEMBL391 | IC50 | 5.57 | 5.57 | 2700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei | IC50 | = | 170.0 | nM | 6.77 | Antitrypanosomal activity against Trypanosoma brucei MITat 427 clone 221a trypom... | 22248858 |
| Leishmania donovani | IC50 | = | 240.0 | nM | 6.62 | Antileishmanial activity against Leishmania donovani S1 promastigotes after 72 h... | 22248858 |
| Plasmodium falciparum | IC50 | = | 330.0 | nM | 6.48 | Antimalarial activity against chloroquine-sensitive Plasmodium falciparum D6 aft... | 29223887 |
| Plasmodium falciparum | IC50 | = | 490.0 | nM | 6.31 | Antimalarial activity against chloroquine-resistant Plasmodium falciparum W2 aft... | 29223887 |
| Trypanosoma cruzi | IC50 | = | 730.0 | nM | 6.14 | Antitrypanosomal activity against Trypanosoma cruzi clone CL-Brener epimastigote... | 22248858 |
| Vero | IC50 | = | 2700.0 | nM | 5.57 | Cytotoxicity against african green monkey Vero cells after 48 hrs by neutral red... | 22248858 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22248858 | 10.1016/j.bmcl.2011.12.101 | ADMET | 3 |
| 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 |
| 29223887 | 10.1016/j.ejmech.2017.11.069 | Toxoplasma gondii | 1 |
| 29223887 | 10.1016/j.ejmech.2017.11.069 | Vero | 1 |
| 29223887 | 10.1016/j.ejmech.2017.11.069 | HFF | 1 |
Data from ChEMBL 36 via Core Engine