Compound Detail
CHEMBL449452
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C[C@H]1[C@@H](O[C@H]2CC[C@H](O[C@H]3O[C@@H]4O[C@@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)CC2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
Basic Information
| ChEMBL ID | CHEMBL449452 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MGJIRTKAVNMUAQ-IOSAWXLDSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
648.8
MW (Da)
6.75
ALogP
10
HBA
0
HBD
92.3
PSA (Ų)
0.31
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 5.27 | 5.075 | 5400.0 | 2 |
| Leishmania donovani CHEMBL367 | IC50 | 5.13 | 5.13 | 7400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 5400.0 | nM | 5.27 | Antimalarial activity after 72 hrs against chloroquine-sensitive Plasmodium falc... | 19084416 |
| Leishmania donovani | IC50 | = | 7400.0 | nM | 5.13 | Antileishmanial activity against Leishmania donovani promastigotes after 48 hrs ... | 19084416 |
| Plasmodium falciparum | IC50 | = | 13300.0 | nM | 4.88 | Antimalarial activity after 72 hrs against chloroquine-resistant Plasmodium falc... | 19084416 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19084416 | 10.1016/j.bmc.2008.11.050 | Unchecked | 2 |
| 19084416 | 10.1016/j.bmc.2008.11.050 | Plasmodium falciparum | 2 |
| 19084416 | 10.1016/j.bmc.2008.11.050 | Leishmania donovani | 2 |
| 19084416 | 10.1016/j.bmc.2008.11.050 | NON-PROTEIN TARGET | 2 |
| 19084416 | 10.1016/j.bmc.2008.11.050 | T47D | 1 |
| 19084416 | 10.1016/j.bmc.2008.11.050 | COLO 205 | 1 |
| 19084416 | 10.1016/j.bmc.2008.11.050 | NCI-H522 | 1 |
| 19084416 | 10.1016/j.bmc.2008.11.050 | NCI-H460 | 1 |
| 19084416 | 10.1016/j.bmc.2008.11.050 | NCI-H322M | 1 |
| 19084416 | 10.1016/j.bmc.2008.11.050 | NCI-H23 | 1 |
| 19084416 | 10.1016/j.bmc.2008.11.050 | NCI-H226 | 1 |
| 19084416 | 10.1016/j.bmc.2008.11.050 | HOP-92 | 1 |
| 19084416 | 10.1016/j.bmc.2008.11.050 | HOP-62 | 1 |
| 19084416 | 10.1016/j.bmc.2008.11.050 | EKVX | 1 |
| 19084416 | 10.1016/j.bmc.2008.11.050 | A549 | 1 |
| 19084416 | 10.1016/j.bmc.2008.11.050 | SR | 1 |
| 19084416 | 10.1016/j.bmc.2008.11.050 | MOLT-4 | 1 |
| 19084416 | 10.1016/j.bmc.2008.11.050 | K562 | 1 |
| 19084416 | 10.1016/j.bmc.2008.11.050 | HL-60 | 1 |
| 19084416 | 10.1016/j.bmc.2008.11.050 | CCRF-CEM | 1 |
Data from ChEMBL 36 via Core Engine