Compound Detail
CHEMBL4103119
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C=C1C(=O)O[C@H]2/C=C(/C)[C@@H](O)C/C=C(\C)C[C@H](OC(=O)/C(C)=C\C)[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL4103119 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QFINJHBXXJQKPB-MDZQJLFPSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
346.4
MW (Da)
3.01
ALogP
5
HBA
1
HBD
72.8
PSA (Ų)
0.47
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 5.68 | 5.68 | 2100.0 | 1 |
| Leishmania donovani CHEMBL367 | IC50 | 5.57 | 5.57 | 2700.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 5.51 | 5.51 | 3100.0 | 1 |
| L6 CHEMBL614793 | IC50 | 5.31 | 5.31 | 4900.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 4.95 | 4.95 | 11300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei rhodesiense | IC50 | = | 2100.0 | nM | 5.68 | Antiprotozoal activity against bloodstream form of Trypanosoma brucei rhodesiens... | 28116906 |
| Leishmania donovani | IC50 | = | 2700.0 | nM | 5.57 | Antiprotozoal activity against amastigote form of Leishmania donovani MHOM/ET/67... | 28116906 |
| Plasmodium falciparum | IC50 | = | 3100.0 | nM | 5.51 | Antiprotozoal activity against erythrocytic stage of Plasmodium falciparum NF54 ... | 28116906 |
| L6 | IC50 | = | 4900.0 | nM | 5.31 | Cytotoxicity against rat L6 cells after 72 hrs by Alamar Blue assay | 28116906 |
| Trypanosoma cruzi | IC50 | = | 11300.0 | nM | 4.95 | Antiprotozoal activity against Trypanosoma cruzi Tulahuen C4 infected in rat L6 ... | 28116906 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28116906 | 10.1021/acs.jnatprod.6b00980 | Unchecked | 4 |
| 28116906 | 10.1021/acs.jnatprod.6b00980 | Trypanosoma brucei rhodesiense | 1 |
| 28116906 | 10.1021/acs.jnatprod.6b00980 | Trypanosoma cruzi | 1 |
| 28116906 | 10.1021/acs.jnatprod.6b00980 | Leishmania donovani | 1 |
| 28116906 | 10.1021/acs.jnatprod.6b00980 | Plasmodium falciparum | 1 |
| 28116906 | 10.1021/acs.jnatprod.6b00980 | L6 | 1 |
Data from ChEMBL 36 via Core Engine