Detailed information for compound 1820796

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1145.55 | Formula: C71H100O12
  • H donors: 2 H acceptors: 3 LogP: 15.5 Rotable bonds: 40
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCCC[C@@H](CCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]1CC[C@@H](O1)[C@@H](CCCCCCCCCCCCC1=C[C@@H](OC1=O)C)O)OC[C@H]1O[C@@H](OCc2ccccc2)[C@@H]([C@H]([C@@H]1OCc1ccccc1)OCc1ccccc1)OCc1ccccc1)O
  • InChi: 1S/C71H100O12/c1-3-4-5-27-39-59(72)40-29-42-62(63-45-46-65(82-63)64-44-43-61(81-64)60(73)41-28-13-11-9-7-6-8-10-12-26-38-58-47-53(2)80-70(58)74)75-52-66-67(76-48-54-30-18-14-19-31-54)68(77-49-55-32-20-15-21-33-55)69(78-50-56-34-22-16-23-35-56)71(83-66)79-51-57-36-24-17-25-37-57/h14-25,30-37,47,53,59-69,71-73H,3-13,26-29,38-46,48-52H2,1-2H3/t53-,59-,60+,61+,62-,63+,64+,65+,66+,67+,68-,69+,71+/m0/s1
  • InChiKey: GEQMRPCOOXCMKU-NFXIWCCYSA-N  


Substructure search Similarity search

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 multilocularis mitogen activated protein kinase 3 0.0508 1 1
Echinococcus granulosus mitogen activated protein kinase 3 0.0508 1 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0025 0.0278 0.5
Echinococcus multilocularis mitogen activated protein kinase 0.0508 1 1
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0013 0.0021 0.0021
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.0774 0.0774
Plasmodium vivax glutathione reductase, putative 0.0073 0.1244 1
Trichomonas vaginalis CMGC family protein kinase 0.0508 1 1
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0508 1 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.0013 0.0021 0.0021
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0019 0.0142 0.0142
Loa Loa (eye worm) hypothetical protein 0.005 0.0774 0.0774
Brugia malayi Thioredoxin reductase 0.0073 0.1244 0.1244
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0025 0.0278 0.5
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0508 1 1
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0025 0.0278 0.5
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0508 1 1
Echinococcus multilocularis roundabout 2 0.0015 0.006 0.006
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0025 0.0278 0.5
Echinococcus granulosus roundabout 2 0.0015 0.006 0.006
Trypanosoma cruzi trypanothione reductase, putative 0.0073 0.1244 0.0994
Echinococcus granulosus mitogen activated protein kinase 0.0508 1 1
Brugia malayi glutathione reductase 0.0073 0.1244 0.1244
Schistosoma mansoni tyrosine kinase 0.01 0.1776 0.1776
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0073 0.1244 1
Trypanosoma brucei protein kinase, putative 0.0508 1 1
Echinococcus multilocularis basic fibroblast growth factor receptor 1 A 0.01 0.1776 0.1776
Schistosoma mansoni hypothetical protein 0.0016 0.0085 0.0085
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0025 0.0278 0.0278
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0508 1 1
Toxoplasma gondii thioredoxin reductase 0.0073 0.1244 0.0994
Loa Loa (eye worm) hypothetical protein 0.0015 0.006 0.006
Leishmania major trypanothione reductase 0.0073 0.1244 0.0994
Trichomonas vaginalis CMGC family protein kinase 0.0508 1 1
Loa Loa (eye worm) TK protein kinase 0.0103 0.1836 0.1836
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0025 0.0278 0.0278
Brugia malayi Immunoglobulin I-set domain containing protein 0.0103 0.1836 0.1836
Echinococcus granulosus basic fibroblast growth factor receptor 1 A 0.01 0.1776 0.1776
Echinococcus granulosus twitchin 0.0019 0.0153 0.0153
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0016 0.0085 0.0085
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.0085 0.0085
Giardia lamblia Kinase, CMGC MAPK 0.0508 1 1
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0508 1 1
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0025 0.0278 0.5
Echinococcus granulosus GPCR family 2 0.0016 0.0085 0.0085
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0508 1 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0016 0.0085 0.0085
Plasmodium vivax thioredoxin reductase, putative 0.0073 0.1244 1
Brugia malayi Latrophilin receptor protein 2 0.0016 0.0085 0.0085
Loa Loa (eye worm) hypothetical protein 0.0015 0.006 0.006
Echinococcus granulosus fibroblast growth factor receptor 4 0.01 0.1776 0.1776
Plasmodium falciparum thioredoxin reductase 0.0073 0.1244 1
Schistosoma mansoni hypothetical protein 0.0016 0.0085 0.0085
Schistosoma mansoni hypothetical protein 0.0016 0.0085 0.0085
Schistosoma mansoni serine/threonine protein kinase 0.0508 1 1
Loa Loa (eye worm) glutathione reductase 0.0073 0.1244 0.1244
Echinococcus granulosus thioredoxin glutathione reductase 0.0073 0.1244 0.1244
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0025 0.0278 0.0278
Echinococcus multilocularis GPCR, family 2 0.0016 0.0085 0.0085
Loa Loa (eye worm) hypothetical protein 0.0034 0.0455 0.0455
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0016 0.0085 0.0085
Schistosoma mansoni hypothetical protein 0.0034 0.0455 0.0455
Trichomonas vaginalis CMGC family protein kinase 0.0508 1 1
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0508 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.0774 0.0774
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0016 0.0085 0.0085
Schistosoma mansoni hypothetical protein 0.0016 0.0085 0.0085
Trichomonas vaginalis CMGC family protein kinase 0.0508 1 1
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0455 0.0455
Plasmodium falciparum glutathione reductase 0.0073 0.1244 1
Echinococcus granulosus neuroglian 0.0015 0.006 0.006
Loa Loa (eye worm) hypothetical protein 0.0016 0.0085 0.0085
Echinococcus multilocularis neuroglian 0.0015 0.006 0.006
Echinococcus multilocularis thioredoxin glutathione reductase 0.0073 0.1244 0.1244
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0025 0.0278 0.5
Schistosoma mansoni nephrin 0.0015 0.006 0.006
Echinococcus multilocularis fibroblast growth factor receptor 4 0.01 0.1776 0.1776
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0508 1 1
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0019 0.0142 0.0142
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0025 0.0278 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.0774 0.0774
Treponema pallidum NADH oxidase 0.0025 0.0278 0.5
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.0085 0.0085
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0025 0.0278 0.0278
Trypanosoma brucei trypanothione reductase 0.0073 0.1244 0.0994
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0508 1 1
Loa Loa (eye worm) thioredoxin reductase 0.0073 0.1244 0.1244

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 0.05 uM Cytotoxic activity against mouse lymphocytic leukemia cells (L1210) ChEMBL. 10780917

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23 10780917

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.

External resources for this compound

Bibliographic References

No literature references available for this target.

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