Detailed information for compound 1513906
Basic information
Technical information
- Name: Unnamed compound
- MW: 825.08 | Formula: C44H76N2O12
-
H donors: 5
H acceptors: 6
LogP: 3.75
Rotable bonds: 9
Rule of 5 violations (Lipinski): 2 - SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H]([C@](C2)(C)OC)O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C[C@H](CN([C@@H]([C@H]([C@]1(C)O)O)C)Cc1ccccc1)C)(C)O
- InChi: 1S/C44H76N2O12/c1-14-33-44(10,52)37(48)29(6)46(24-31-18-16-15-17-19-31)23-25(2)21-42(8,51)39(58-41-35(47)32(45(11)12)20-26(3)54-41)27(4)36(28(5)40(50)56-33)57-34-22-43(9,53-13)38(49)30(7)55-34/h15-19,25-30,32-39,41,47-49,51-52H,14,20-24H2,1-13H3/t25-,26-,27+,28-,29-,30+,32+,33-,34+,35-,36+,37-,38+,39-,41+,42-,43-,44-/m1/s1
- InChiKey: ZQEXMNPNECWXER-XOZZEHTCSA-N
Network
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Synonyms
No synonyms found for this compound
Targets
Known targets for this compound
No curated genes were found associated with this compound
Predicted pathogen targets for this compound
By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Echinococcus granulosus | Upstream activation factor subunit UAF30 | 0.0125852 | 1 | 1 |
| Loa Loa (eye worm) | SWIB/MDM2 domain-containing protein | 0.0125852 | 1 | 1 |
| Trypanosoma brucei | Zn-finger in Ran binding protein and others/FYVE zinc finger, putative | 0.00439278 | 0 | 0.5 |
| Schistosoma mansoni | hypothetical protein | 0.0125852 | 1 | 1 |
| Leishmania major | hypothetical protein, conserved | 0.00439278 | 0 | 0.5 |
| Trypanosoma cruzi | Zn-finger in Ran binding protein and others, putative | 0.00439278 | 0 | 0.5 |
| Trypanosoma brucei | hypothetical protein, conserved | 0.00439278 | 0 | 0.5 |
| Toxoplasma gondii | DNA topoisomerase domain-containing protein | 0.0125852 | 1 | 1 |
| Trypanosoma cruzi | WLM domain containing protein, putative | 0.00439278 | 0 | 0.5 |
| Trypanosoma cruzi | mitochondrial RNA binding complex 1 subunit, putative | 0.00439278 | 0 | 0.5 |
| Brugia malayi | brahma associated protein 60 kDa | 0.0125852 | 1 | 1 |
| Trypanosoma brucei | hypothetical protein, conserved | 0.00439278 | 0 | 0.5 |
| Trypanosoma cruzi | hypothetical protein, conserved | 0.00439278 | 0 | 0.5 |
| Trypanosoma brucei | mitochondrial RNA binding complex 1 subunit | 0.00439278 | 0 | 0.5 |
| Trypanosoma cruzi | hypothetical protein, conserved | 0.00439278 | 0 | 0.5 |
| Echinococcus multilocularis | SWI:SNF matrix associated | 0.0125852 | 1 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0125852 | 1 | 1 |
| Echinococcus multilocularis | SWI:SNF matrix associated | 0.0125852 | 1 | 1 |
| Leishmania major | hypothetical protein, conserved | 0.00439278 | 0 | 0.5 |
| Trypanosoma cruzi | mitochondrial RNA binding complex 1 subunit, putative | 0.00439278 | 0 | 0.5 |
| Plasmodium vivax | hypothetical protein, conserved | 0.0125852 | 1 | 0.5 |
| Echinococcus granulosus | SWI:SNF matrix associated | 0.0125852 | 1 | 1 |
| Plasmodium vivax | SWIB/MDM2 domain-containing protein, putative | 0.0125852 | 1 | 0.5 |
| Echinococcus multilocularis | Upstream activation factor subunit UAF30 | 0.0125852 | 1 | 1 |
| Schistosoma mansoni | brg-1 associated factor | 0.0125852 | 1 | 1 |
| Leishmania major | hypothetical protein, conserved | 0.00439278 | 0 | 0.5 |
| Trypanosoma cruzi | Zn-finger in Ran binding protein and others/FYVE zinc finger, putative | 0.00439278 | 0 | 0.5 |
| Plasmodium falciparum | SWIB/MDM2 domain-containing protein | 0.0125852 | 1 | 1 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0125852 | 1 | 0.5 |
| Trypanosoma cruzi | Zn-finger in Ran binding protein and others, putative | 0.00439278 | 0 | 0.5 |
| Trypanosoma cruzi | WLM domain containing protein, putative | 0.00439278 | 0 | 0.5 |
| Leishmania major | hypothetical protein, conserved | 0.00439278 | 0 | 0.5 |
| Echinococcus multilocularis | SWI:SNF matrix associated | 0.0125852 | 1 | 1 |
| Toxoplasma gondii | SWIB/MDM2 domain-containing protein | 0.0125852 | 1 | 1 |
| Chlamydia trachomatis | SWIB complex protein | 0.0125852 | 1 | 0.5 |
| Onchocerca volvulus | 0.0125852 | 1 | 1 | |
| Loa Loa (eye worm) | brahma associated protein | 0.0125852 | 1 | 1 |
| Brugia malayi | brahma associated protein 60 kDa | 0.0125852 | 1 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0125852 | 1 | 1 |
| Brugia malayi | SWIB/MDM2 domain containing protein | 0.0125852 | 1 | 1 |
| Leishmania major | hypothetical protein, conserved | 0.00439278 | 0 | 0.5 |
| Plasmodium falciparum | SWIB/MDM2 domain-containing protein | 0.0125852 | 1 | 1 |
| Trypanosoma cruzi | hypothetical protein, conserved | 0.00439278 | 0 | 0.5 |
| Chlamydia trachomatis | DNA topoisomerase I | 0.0125852 | 1 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Activity (functional) | Antiparasitic activity against green fluorescent protein expressing hwgprt deficient Toxoplasma gondii RH infected in HFF at 5 uM treated 6 hrs after infection measured after 48 hrs | ChEMBL. | 21428405 | |
| Activity (functional) | Antiparasitic activity against green fluorescent protein expressing hwgprt deficient Toxoplasma gondii RH at 5 uM treated immediately after infection for 48 hrs followed by reinoculated into fresh HFF monolayers measured after 48 hrs | ChEMBL. | 21428405 | |
| Activity (functional) | Antiparasitic activity against green fluorescent protein expressing hwgprt deficient Toxoplasma gondii RH infected in HFF assessed as decrease in density of parasitophorous vacuoles at 10 uM treated immediately after infection measured after 24 hrs by microscopic analysis | ChEMBL. | 21428405 | |
| Activity (functional) | Antiparasitic activity against green fluorescent protein expressing hwgprt deficient Toxoplasma gondii RH infected in HFF at 5 uM treated immediately after infection measured after 48 hrs | ChEMBL. | 21428405 | |
| Activity (functional) | Antiparasitic activity against green fluorescent protein expressing hwgprt deficient Toxoplasma gondii RH at 5 uM treated 6 hrs after infection for 42 hrs followed by reinoculated into fresh HFF monolayers measured after 48 hrs | ChEMBL. | 21428405 | |
| CC50 (ADMET) | = 32 uM | Cytotoxicity against HFF after 48 hrs by MTS assay | ChEMBL. | 21428405 |
| IC50 (functional) | = 0.5 uM | Antiparasitic activity against yellow fluorescent protein expressing Toxoplasma gondii 2F-1 treated immediately after infection for 48 hrs followed by reinoculated into fresh HFF monolayers measured after 48 hrs | ChEMBL. | 21428405 |
| IC50 (functional) | = 0.5 uM | Antiparasitic activity against yellow fluorescent protein expressing Toxoplasma gondii 2F-1 treated 6 hrs after infection for 42 hrs followed by reinoculated into fresh HFF monolayers measured after 48 hrs | ChEMBL. | 21428405 |
| IC50 (functional) | = 2 uM | Antiparasitic activity against Toxoplasma gondii 2F-1 expressing yellow fluorescent protein infected in HFF after 4 days | ChEMBL. | 21428405 |
| IC50 (functional) | = 5 uM | Antiparasitic activity against yellow fluorescent protein expressing Toxoplasma gondii 2F-1 infected in HFF treated immediately after infection measured after 48 hrs | ChEMBL. | 21428405 |
| IC50 (functional) | = 9 uM | Antiparasitic activity against yellow fluorescent protein expressing Toxoplasma gondii 2F-1 infected in HFF treated 6 hrs after infection measured after 48 hrs | ChEMBL. | 21428405 |
| Ratio (functional) | = 3 | Antiparasitic activity against clindamycin-resistant Toxoplasma gondii 4 infected in HFF assessed as reduction of ycf24/UPRT genes copy number ratio at 1 uM treated for 48 hrs after 6 hrs infection followed by reinoculated into fresh HFF monolayers measured after 48 hrs by RT-PCR analysis | ChEMBL. | 21428405 |
| Ratio (functional) | = 5 | Antiparasitic activity against clindamycin-resistant Toxoplasma gondii 4 infected in HFF assessed as reduction of ycf24/UPRT genes copy number ratio at 10 uM treated for 48 hrs after 6 hrs infection followed by reinoculated into fresh HFF monolayers measured after 48 hrs by RT-PCR analysis | ChEMBL. | 21428405 |
| Ratio (functional) | = 5 | Antiparasitic activity against green fluorescent protein expressing hwgprt deficient Toxoplasma gondii RH infected in HFF assessed as reduction of ycf24/UPRT genes copy number ratio at 1 uM treated for 48 hrs after 6 hrs infection followed by reinoculated into fresh HFF monolayers measured after 48 hrs by RT-PCR analysis | ChEMBL. | 21428405 |
| Ratio (functional) | = 6 | Antiparasitic activity against green fluorescent protein expressing hwgprt deficient Toxoplasma gondii RH infected in HFF assessed as reduction of ycf24/UPRT genes copy number ratio at 10 uM treated for 48 hrs after 6 hrs infection followed by reinoculated into fresh HFF monolayers measured after 48 hrs by RT-PCR analysis | ChEMBL. | 21428405 |
| Ratio (functional) | = 7 | Antiparasitic activity against green fluorescent protein expressing hwgprt deficient Toxoplasma gondii RH infected in HFF assessed as reduction of ycf24/UPRT genes copy number ratio at 1 uM treated for 48 hrs immediately after infection followed by reinoculated into fresh HFF monolayers measured after 48 hrs by RT-PCR analysis | ChEMBL. | 21428405 |
| Ratio (functional) | = 8 | Antiparasitic activity against clindamycin-resistant Toxoplasma gondii 4 infected in HFF assessed as reduction of ycf24/UPRT genes copy number ratio at 1 uM treated for 48 hrs immediately after infection followed by reinoculated into fresh HFF monolayers measured after 48 hrs by RT-PCR analysis | ChEMBL. | 21428405 |
| Ratio (functional) | = 11 | Antiparasitic activity against clindamycin-resistant Toxoplasma gondii 4 infected in HFF assessed as reduction of ycf24/UPRT genes copy number ratio at 10 uM treated for 48 hrs immediately after infection followed by reinoculated into fresh HFF monolayers measured after 48 hrs by RT-PCR analysis | ChEMBL. | 21428405 |
| Ratio (functional) | = 13 | Antiparasitic activity against green fluorescent protein expressing hwgprt deficient Toxoplasma gondii RH infected in HFF assessed as reduction of ycf24/UPRT genes copy number ratio at 0.1 uM treated for 48 hrs immediately after infection followed by reinoculated into fresh HFF monolayers measured after 48 hrs by RT-PCR analysis | ChEMBL. | 21428405 |
| Ratio (functional) | = 13 | Antiparasitic activity against green fluorescent protein expressing hwgprt deficient Toxoplasma gondii RH infected in HFF assessed as reduction of ycf24/UPRT genes copy number ratio at 10 uM treated for 48 hrs immediately after infection followed by reinoculated into fresh HFF monolayers measured after 48 hrs by RT-PCR analysis | ChEMBL. | 21428405 |
| Ratio (functional) | = 15 | Antiparasitic activity against clindamycin-resistant Toxoplasma gondii 4 infected in HFF assessed as reduction of ycf24/UPRT genes copy number ratio at 0.1 uM treated for 48 hrs after 6 hrs infection followed by reinoculated into fresh HFF monolayers measured after 48 hrs by RT-PCR analysis | ChEMBL. | 21428405 |
| Ratio (functional) | = 17 | Antiparasitic activity against green fluorescent protein expressing hwgprt deficient Toxoplasma gondii RH infected in HFF assessed as reduction of ycf24/UPRT genes copy number ratio at 0.1 uM treated for 48 hrs after 6 hrs infection followed by reinoculated into fresh HFF monolayers measured after 48 hrs by RT-PCR analysis | ChEMBL. | 21428405 |
| Ratio (functional) | = 23 | Antiparasitic activity against clindamycin-resistant Toxoplasma gondii 4 infected in HFF assessed as reduction of ycf24/UPRT genes copy number ratio at 0.1 uM treated for 48 hrs immediately after infection followed by reinoculated into fresh HFF monolayers measured after 48 hrs by RT-PCR analysis | ChEMBL. | 21428405 |
| TIME (functional) | = 9.5 hr | Antiparasitic activity against green fluorescent protein expressing hwgprt deficient Toxoplasma gondii RH infected in HFF assessed as parasite doubling time at 5 uM treated immediately after infection measured after 48 hrs | ChEMBL. | 21428405 |
| TIME (functional) | > 16 hr | Antiparasitic activity against green fluorescent protein expressing hwgprt deficient Toxoplasma gondii RH assessed as parasite doubling time at 5 uM treated immediately after infection for 48 hrs followed by reinoculated into fresh HFF monolayers measured after 48 hrs | ChEMBL. | 21428405 |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Toxoplasma gondii | ChEMBL23 | 21428405 |
Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.
Annotated phenotypes:
We have no manually annotated phenotypes for this drug.
What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by
drugs, or by genetic manipulation of cells (e.g. gene knockouts or
knockdowns) is manually curated from the literature. These
descriptions help to describe the potential of the target for drug
development. If no information is available for this gene or if the
information is incomplete, this may mean that i) the papers
containing this information either appeared after the curation
effort for this organism was carried out or they were inadvertently
missed by curators; or that ii) the curation effort for this
organism has not yet started.
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.
External resources for this compound
- ChEMBL: CHEMBL1774292
Bibliographic References
No literature references available for this target.
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