Compound Detail
CHEMBL593974
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C[C@H]1[C@@H](OCC[C@@H](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@@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 | CHEMBL593974 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PEDALXVTCNEIDB-MATYVOKUSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names
Molecular Properties
905.1
MW (Da)
8.42
ALogP
15
HBA
0
HBD
138.4
PSA (Ų)
0.20
QED
3
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| BT-549 CHEMBL614072 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
| KB CHEMBL398 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
| SK-MEL CHEMBL614914 | IC50 | 6.62 | 6.62 | 240.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 6.61 | 6.57 | 243.1 | 2 |
| Leishmania donovani CHEMBL367 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
| Cryptococcus neoformans CHEMBL365 | IC50 | 4.78 | 4.78 | 16570.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| BT-549 | IC50 | = | 60.0 | nM | 7.22 | Cytotoxicity against human BT549 cells after 48 hrs by neutral red assay | 19879765 |
| KB | IC50 | = | 110.0 | nM | 6.96 | Cytotoxicity against human KB cells after 48 hrs by neutral red assay | 19879765 |
| SK-MEL | IC50 | = | 240.0 | nM | 6.62 | Cytotoxicity against human SK-MEL cells after 48 hrs by neutral red assay | 19879765 |
| Plasmodium falciparum | IC50 | = | 243.1 | nM | 6.61 | Antiplasmodial activity against Plasmodium falciparum W2 infected in RBCs by par... | 19879765 |
| Plasmodium falciparum | IC50 | = | 298.3 | nM | 6.53 | Antiplasmodial activity against Plasmodium falciparum D6 infected in RBCs by par... | 19879765 |
| Leishmania donovani | IC50 | = | 5000.0 | nM | 5.3 | Antileishmanial activity against Leishmania donovani promastigotes after 48 hrs ... | 19879765 |
| Cryptococcus neoformans | IC50 | = | 16570.0 | nM | 4.78 | Antifungal activity against Cryptococcus neoformans ATCC 90113 by modified CLSI/... | 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 | Vero | 2 |
| 19879765 | 10.1016/j.bmc.2009.10.019 | Staphylococcus aureus | 2 |
| 19879765 | 10.1016/j.bmc.2009.10.019 | Plasmodium falciparum | 2 |
| 19879765 | 10.1016/j.bmc.2009.10.019 | Unchecked | 2 |
| 19879765 | 10.1016/j.bmc.2009.10.019 | Cryptococcus neoformans | 1 |
| 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 | Pseudomonas aeruginosa | 1 |
| 19879765 | 10.1016/j.bmc.2009.10.019 | Escherichia coli | 1 |
| 19879765 | 10.1016/j.bmc.2009.10.019 | Mycobacterium intracellulare | 1 |
| 19879765 | 10.1016/j.bmc.2009.10.019 | Aspergillus fumigatus | 1 |
| 19879765 | 10.1016/j.bmc.2009.10.019 | Pichia kudriavzevii | 1 |
| 19879765 | 10.1016/j.bmc.2009.10.019 | Nakaseomyces glabratus | 1 |
| 19879765 | 10.1016/j.bmc.2009.10.019 | Candida albicans | 1 |
| 19879765 | 10.1016/j.bmc.2009.10.019 | SK-OV-3 | 1 |
| 19879765 | 10.1016/j.bmc.2009.10.019 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine