Detailed information for compound 1088850

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 481.968 | Formula: C27H28ClNO5
  • H donors: 1 H acceptors: 2 LogP: 4.23 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCO/C(=C/1\C(=NC2=C(C1c1ccccc1Cl)C(=O)CC(C2)c1ccc(c(c1)OC)OC)C)/O
  • InChi: 1S/C27H28ClNO5/c1-5-34-27(31)24-15(2)29-20-12-17(16-10-11-22(32-3)23(14-16)33-4)13-21(30)26(20)25(24)18-8-6-7-9-19(18)28/h6-11,14,17,25,31H,5,12-13H2,1-4H3/b27-24+
  • InChiKey: NVWJFRJZEAFRRF-SOYKGTTHSA-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
Mycobacterium tuberculosis Probable oxidoreductase 0.00427604 1 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.00427604 1 0.5
Schistosoma mansoni aldo-keto reductase 0.00427604 1 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.00427604 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.00427604 1 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.00427604 1 0.5
Trichomonas vaginalis aldo/keto reductase, putative 0.00427604 1 0.5
Leishmania major aldo-keto reductase-like protein 0.00427604 1 0.5
Trypanosoma cruzi aldo-keto reductase 0.00427604 1 0.5
Trypanosoma brucei aldo-keto reductase, putative 0.00427604 1 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.00427604 1 1
Echinococcus granulosus aldo keto reductase 0.00427604 1 1
Onchocerca volvulus 0.00427604 1 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.00427604 1 1
Trypanosoma brucei prostaglandin f synthase 0.00427604 1 0.5
Loa Loa (eye worm) oxidoreductase 0.00427604 1 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.00427604 1 1
Echinococcus multilocularis aldo keto reductase 0.00427604 1 1
Entamoeba histolytica aldose reductase, putative 0.00427604 1 0.5
Loa Loa (eye worm) oxidoreductase 0.00427604 1 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.00427604 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.00427604 1 0.5
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.00427604 1 0.5
Loa Loa (eye worm) hypothetical protein 0.00427604 1 0.5
Schistosoma mansoni pol-related 0.00427604 1 0.5
Echinococcus granulosus hypothetical protein 0.00427604 1 1
Leishmania major aldehyde reductase, putative,oxidoreductase, putative 0.00427604 1 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.00427604 1 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.00427604 1 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.00427604 1 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.00427604 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.00427604 1 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.00427604 1 1
Schistosoma mansoni aldo-keto reductase 0.00427604 1 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.00427604 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.00427604 1 0.5
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.00427604 1 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.00427604 1 0.5
Trypanosoma cruzi aldo/keto reductase, putative 0.00427604 1 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.00427604 1 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.00427604 1 0.5
Loa Loa (eye worm) oxidoreductase 0.00427604 1 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.00427604 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.00427604 1 1
Giardia lamblia Aldose reductase 0.00427604 1 0.5
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.00427604 1 1
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase 0.00427604 1 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.00427604 1 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.00427604 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.00427604 1 1
Leishmania major prostaglandin f synthase, putative 0.00427604 1 0.5
Mycobacterium ulcerans oxidoreductase 0.00427604 1 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.00427604 1 0.5
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.00427604 1 0.5
Onchocerca volvulus 0.00427604 1 0.5
Toxoplasma gondii aldose reductase, putative 0.00427604 1 0.5
Onchocerca volvulus 0.00427604 1 0.5
Echinococcus multilocularis aldo keto reductase 0.00427604 1 1
Entamoeba histolytica aldose reductase, putative 0.00427604 1 0.5
Echinococcus multilocularis aldo keto reductase 0.00427604 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.00427604 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.00427604 1 0.5
Loa Loa (eye worm) oxidoreductase 0.00427604 1 0.5
Trichomonas vaginalis aldo/keto reductase, putative 0.00427604 1 0.5
Echinococcus granulosus aldo keto reductase 0.00427604 1 1
Echinococcus granulosus aldo keto reductase 0.00427604 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.00427604 1 1
Loa Loa (eye worm) oxidoreductase 0.00427604 1 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.00427604 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.00427604 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.00427604 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.00427604 1 0.5
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.00427604 1 0.5
Giardia lamblia Aldose reductase 0.00427604 1 0.5
Entamoeba histolytica aldose reductase, putative 0.00427604 1 0.5
Echinococcus multilocularis aldo keto reductase 0.00427604 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.00427604 1 1
Onchocerca volvulus 0.00427604 1 0.5
Onchocerca volvulus 0.00427604 1 0.5
Trichomonas vaginalis aldo/keto reductase, putative 0.00427604 1 0.5
Onchocerca volvulus 0.00427604 1 0.5
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.00427604 1 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) 0.0165 uM ST_JUDE: Cytotoxicity against Plasmodium falciparum W2 ChEMBL. 20485428
EC50 (functional) 0.0561 uM ST_JUDE: Cytotoxicity against Plasmodium falciparum SB-A6 ChEMBL. 20485428
EC50 (functional) 0.0573 uM ST_JUDE: Cytotoxicity against Plasmodium falciparum D10 transfected with yeast DHOD ChEMBL. 20485428
EC50 (functional) 0.0604 uM ST_JUDE: Plasmodium falciparum 3D7 EC50 (uM) as measured by SYBR green dye ChEMBL. 20485428
EC50 (functional) 0.0608 uM ST_JUDE: Cytotoxicity against Plasmodium falciparum Dd2 ChEMBL. 20485428
EC50 (functional) 0.0702 uM ST_JUDE: Cytotoxicity against Plasmodium falciparum 3D7 ChEMBL. 20485428
EC50 (functional) 0.0913 uM ST_JUDE: Cytotoxicity against Plasmodium falciparum K1 ChEMBL. 20485428
EC50 (functional) 0.118 uM ST_JUDE: Cytotoxicity against Plasmodium falciparum V1/S ChEMBL. 20485428
EC50 (functional) 0.1383 uM ST_JUDE: Plasmodium falciparum K1 EC50 (uM) as measured by SYBR green dye ChEMBL. 20485428
EC50 (functional) 9.6439 uM ST_JUDE: Cytotoxicity using luciferase to measure ATP as an indicator of the viability of Trypanosoma brucei ChEMBL. 20485428
EC50 (functional) > 19.08 uM ST_JUDE: Cytotoxicity using Alamar Blue to measure viability of Leishmania major ChEMBL. 20485428
EC50 (functional) > 24.4224 uM ST_JUDE: Growth inhibition of to Toxoplasma gondii, in human U-2OS cells, as measured by luciferase. ChEMBL. 20485428
EC50 > 44.5709 uM ST_JUDE: Cytotoxicity using luciferase to measure ATP as an indicator of the viability of human epithelial hepatocellular carcinoma cells (HepG2) ChEMBL. 20485428
EC50 > 44.5709 uM ST_JUDE: Cytotoxicity using luciferase to measure ATP as an indicator of the viability of human epithelial embryonic kidney cells (HEK293) ChEMBL. 20485428
EC50 > 44.5709 uM ST_JUDE: Cytotoxicity using luciferase to measure ATP as an indicator of the viability of human foreskin fibroblast cells (BJ) ChEMBL. 20485428
EC50 > 44.5709 uM ST_JUDE: Cytotoxicity using luciferase to measure ATP as an indicator of the viability of human Burkitt''s lymphoma lymphoblast cells (Raji) ChEMBL. 20485428

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 20485428
Leishmania major ChEMBL23 20485428
Trypanosoma brucei gambiense 20485428
Trypanosoma brucei ChEMBL23 20485428

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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