Compound Detail
CHEMBL436921
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C[C@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(=O)/C(=C(/N)O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21
Basic Information
| ChEMBL ID | CHEMBL436921 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UEVKMCOZLJYVNG-NMMSOKQRSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
444.4
MW (Da)
-0.50
ALogP
10
HBA
6
HBD
181.6
PSA (Ų)
0.14
QED
1
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 5.35 | 5.35 | 4480.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.84 | 4.505 | 14490.0 | 2 |
| Leishmania donovani CHEMBL367 | IC50 | 4.62 | 4.62 | 24080.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 4.41 | 4.41 | 39150.0 | 1 |
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 4.2 | 4.2 | 63680.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 4480.0 | nM | 5.35 | DNDI: Malaria in Vitro, 72 hour | - |
| NON-PROTEIN TARGET | IC50 | = | 14490.0 | nM | 4.84 | DNDI: Cytotoxicity in Vitro, 72 hour, in rat skeletal myoblast cells | - |
| Leishmania donovani | IC50 | = | 24080.0 | nM | 4.62 | DNDI: Leish (axenic) in Vitro, 72 hour | - |
| Trypanosoma cruzi | IC50 | = | 39150.0 | nM | 4.41 | DNDI: Chagas in Vitro, 96 hour | - |
| Trypanosoma brucei rhodesiense | IC50 | = | 63680.0 | nM | 4.2 | DNDI: HAT in Vitro, 72 hour | - |
| NON-PROTEIN TARGET | IC50 | = | 67500.0 | nM | 4.17 | DNDI: Cytotoxicity in Vitro, 96 hour, in mouse macrophages (infected-amastigotes... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL3392926 | NON-PROTEIN TARGET | 2 |
| - | 10.6019/CHEMBL3392926 | Leishmania donovani | 2 |
| - | 10.6019/CHEMBL3392926 | Trypanosoma brucei rhodesiense | 1 |
| - | 10.6019/CHEMBL3392926 | Trypanosoma cruzi | 1 |
| - | 10.6019/CHEMBL3392926 | Plasmodium falciparum | 1 |
Data from ChEMBL 36 via Core Engine