Compound Detail
CHEMBL1950468
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Basic Information
| ChEMBL ID | CHEMBL1950468 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YUPIBISHGQCYLV-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
536.8
MW (Da)
8.06
ALogP
4
HBA
2
HBD
42.5
PSA (Ų)
0.12
QED
2
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei CHEMBL612849 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 6.0 | 6.0 | 990.0 | 1 |
| Leishmania donovani CHEMBL367 | IC50 | 5.94 | 5.94 | 1140.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 5.43 | 5.41 | 3720.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei | IC50 | = | 200.0 | nM | 6.7 | Antitrypanosomal activity against Trypanosoma brucei MITat 427 clone 221a trypom... | 22248858 |
| Trypanosoma cruzi | IC50 | = | 990.0 | nM | 6.0 | Antitrypanosomal activity against Trypanosoma cruzi clone CL-Brener epimastigote... | 22248858 |
| Leishmania donovani | IC50 | = | 1140.0 | nM | 5.94 | Antileishmanial activity against Leishmania donovani S1 promastigotes after 72 h... | 22248858 |
| Plasmodium falciparum | IC50 | = | 3720.0 | nM | 5.43 | Antimalarial activity against chloroquine-sensitive Plasmodium falciparum D6 aft... | 29223887 |
| Plasmodium falciparum | IC50 | = | 4090.0 | nM | 5.39 | 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 | 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 |
Data from ChEMBL 36 via Core Engine