Compound Detail
CHEMBL2047341
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CC(=O)OC[C@]12[C@H](OC(C)=O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O
Basic Information
| ChEMBL ID | CHEMBL2047341 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KEGLSEMSUHHFTM-CRCCJMMFSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
867.9
MW (Da)
2.33
ALogP
19
HBA
1
HBD
252.8
PSA (Ų)
0.30
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania chagasi CHEMBL612790 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 4.38 | 4.38 | 41900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania chagasi | IC50 | = | 1400.0 | nM | 5.85 | Antileishmanial activity against Leishmania chagasi MHOM/BR/1974/PP75 after 72 h... | 22559947 |
| Trypanosoma cruzi | IC50 | = | 41900.0 | nM | 4.38 | Antitrypanosomal activity against epimastigotes of Trypanosoma cruzi after 72 hr... | 22559947 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22559947 | 10.1021/np300077r | Leishmania amazonensis | 1 |
| 22559947 | 10.1021/np300077r | Leishmania chagasi | 1 |
| 22559947 | 10.1021/np300077r | Trypanosoma cruzi | 1 |
| 22559947 | 10.1021/np300077r | ADMET | 1 |
| 22559947 | 10.1021/np300077r | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine