Compound Detail
CHEMBL4744949
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CCCC(=O)OCC1(C)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
Basic Information
| ChEMBL ID | CHEMBL4744949 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FJXKTXHJCCBZJW-WDOMOCDWSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
354.4
MW (Da)
3.33
ALogP
6
HBA
0
HBD
63.2
PSA (Ų)
0.57
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 8.16 | 7.965 | 6.9 | 2 |
| Leishmania major CHEMBL612879 | IC50 | 4.92 | 4.92 | 11930.0 | 1 |
| Leishmania donovani CHEMBL367 | IC50 | 4.91 | 4.63 | 12410.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 6.9 | nM | 8.16 | Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum Dd2 ... | 32987134 |
| Plasmodium falciparum | IC50 | = | 16.9 | nM | 7.77 | Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum NF54... | 32987134 |
| Leishmania major | IC50 | = | 11930.0 | nM | 4.92 | Antileishmanial activity against Leishmania major IR-173 promastigotes assessed ... | 32987134 |
| Leishmania donovani | IC50 | = | 12410.0 | nM | 4.91 | Antileishmanial activity against Leishmania donovani 1S promastigotes assessed a... | 32987134 |
| Leishmania donovani | IC50 | = | 44960.0 | nM | 4.35 | Antileishmanial activity against Leishmania donovani 9515 promastigotes assessed... | 32987134 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32987134 | 10.1016/j.bmcl.2020.127581 | Unchecked | 3 |
| 32987134 | 10.1016/j.bmcl.2020.127581 | Plasmodium falciparum | 2 |
| 32987134 | 10.1016/j.bmcl.2020.127581 | Leishmania donovani | 2 |
| 32987134 | 10.1016/j.bmcl.2020.127581 | CHO | 1 |
| 32987134 | 10.1016/j.bmcl.2020.127581 | Leishmania major | 1 |
Data from ChEMBL 36 via Core Engine