Compound Detail
CHEMBL21313
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Basic Information
| ChEMBL ID | CHEMBL21313 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YKBDGMCRYYLJKW-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
331.4
MW (Da)
4.76
ALogP
3
HBA
0
HBD
22.8
PSA (Ų)
0.53
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 5.66 | 5.66 | 2170.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 5.53 | 5.53 | 2960.0 | 1 |
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 4.8 | 4.8 | 15840.0 | 1 |
| Leishmania donovani CHEMBL367 | IC50 | 4.56 | 4.56 | 27580.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 2170.0 | nM | 5.66 | Antiprotozoal activity against erythrocytic stage of chloroquine and pyrimethami... | 30006174 |
| Trypanosoma cruzi | IC50 | = | 2960.0 | nM | 5.53 | Antitrypanosomal activity against Trypanosoma cruzi Tulahuen strain C2C4 amastig... | 30006174 |
| Trypanosoma brucei rhodesiense | IC50 | = | 15840.0 | nM | 4.8 | Antiprotozoal activity against Trypanosoma brucei rhodesiense STIB900 trypomasti... | 30006174 |
| Leishmania donovani | IC50 | = | 27580.0 | nM | 4.56 | Antileishmanial activity against Leishmania donovani MHOM/ET/67/L82 axenic amast... | 30006174 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30006174 | 10.1016/j.ejmech.2018.06.063 | Unchecked | 4 |
| 8632429 | 10.1021/jm950385+ | Candida albicans | 1 |
| 16078834 | 10.1021/jm048997u | Candida albicans | 1 |
| 30006174 | 10.1016/j.ejmech.2018.06.063 | Trypanosoma cruzi | 1 |
| 30006174 | 10.1016/j.ejmech.2018.06.063 | Trypanosoma brucei rhodesiense | 1 |
| 30006174 | 10.1016/j.ejmech.2018.06.063 | Leishmania donovani | 1 |
| 30006174 | 10.1016/j.ejmech.2018.06.063 | Plasmodium falciparum | 1 |
| 30006174 | 10.1016/j.ejmech.2018.06.063 | L6 | 1 |
Data from ChEMBL 36 via Core Engine