Compound Detail
CHEMBL593164
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C[C@H]1[C@@H](OC[C@@H](O)[C@@H](O)CO[C@H]2O[C@@H]3O[C@@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
Basic Information
| ChEMBL ID | CHEMBL593164 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QHRHHGOJGMCEBK-HABHYIEFSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names
Molecular Properties
654.8
MW (Da)
4.16
ALogP
12
HBA
2
HBD
132.8
PSA (Ų)
0.38
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 8.28 | 8.225 | 5.2 | 2 |
| Cryptococcus neoformans CHEMBL365 | IC50 | 5.91 | 5.91 | 1220.0 | 1 |
| Leishmania donovani CHEMBL367 | IC50 | 5.22 | 5.22 | 6000.0 | 1 |
| Candida albicans CHEMBL366 | IC50 | 5.21 | 5.21 | 6110.0 | 1 |
| Escherichia coli CHEMBL354 | IC50 | 4.82 | 4.82 | 15270.0 | 1 |
| Aspergillus fumigatus CHEMBL363 | IC50 | 4.51 | 4.51 | 30540.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 5.2 | nM | 8.28 | Antiplasmodial activity against Plasmodium falciparum W2 infected in RBCs by par... | 19879765 |
| Plasmodium falciparum | IC50 | = | 6.7 | nM | 8.17 | Antiplasmodial activity against Plasmodium falciparum D6 infected in RBCs by par... | 19879765 |
| Cryptococcus neoformans | IC50 | = | 1220.0 | nM | 5.91 | Antifungal activity against Cryptococcus neoformans ATCC 90113 by modified CLSI/... | 19879765 |
| Leishmania donovani | IC50 | = | 6000.0 | nM | 5.22 | Antileishmanial activity against Leishmania donovani promastigotes after 48 hrs ... | 19879765 |
| Candida albicans | IC50 | = | 6110.0 | nM | 5.21 | Antifungal activity against Candida albicans ATCC 90028 by modified CLSI/NCCLS m... | 19879765 |
| Escherichia coli | IC50 | = | 15270.0 | nM | 4.82 | Antibacterial activity against Escherichia coli ATCC 35218 by modified CLSI/NCCL... | 19879765 |
| Aspergillus fumigatus | IC50 | = | 30540.0 | nM | 4.51 | Antifungal activity against Aspergillus fumigatus ATCC 90906 by modified CLSI/NC... | 19879765 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19879765 | 10.1016/j.bmc.2009.10.019 | Leishmania donovani | 2 |
| 19879765 | 10.1016/j.bmc.2009.10.019 | Unchecked | 2 |
| 19879765 | 10.1016/j.bmc.2009.10.019 | Plasmodium falciparum | 2 |
| 19879765 | 10.1016/j.bmc.2009.10.019 | Staphylococcus aureus | 2 |
| 19879765 | 10.1016/j.bmc.2009.10.019 | Vero | 2 |
| 19879765 | 10.1016/j.bmc.2009.10.019 | SK-MEL | 1 |
| 19879765 | 10.1016/j.bmc.2009.10.019 | KB | 1 |
| 19879765 | 10.1016/j.bmc.2009.10.019 | BT-549 | 1 |
| 19879765 | 10.1016/j.bmc.2009.10.019 | SK-OV-3 | 1 |
| 19879765 | 10.1016/j.bmc.2009.10.019 | Pseudomonas aeruginosa | 1 |
| 19879765 | 10.1016/j.bmc.2009.10.019 | Mycobacterium intracellulare | 1 |
| 19879765 | 10.1016/j.bmc.2009.10.019 | ADMET | 1 |
| 19879765 | 10.1016/j.bmc.2009.10.019 | Nakaseomyces glabratus | 1 |
| 19879765 | 10.1016/j.bmc.2009.10.019 | Pichia kudriavzevii | 1 |
| 19879765 | 10.1016/j.bmc.2009.10.019 | Cryptococcus neoformans | 1 |
| 19879765 | 10.1016/j.bmc.2009.10.019 | Candida albicans | 1 |
| 19879765 | 10.1016/j.bmc.2009.10.019 | Escherichia coli | 1 |
| 19879765 | 10.1016/j.bmc.2009.10.019 | Aspergillus fumigatus | 1 |
Data from ChEMBL 36 via Core Engine