Detailed information for compound 977969

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 508.462 | Formula: C27H23Cl2N3OS
  • H donors: 0 H acceptors: 2 LogP: 7.1 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCSc1nc2nc3/C(=C\c4ccc(cc4)Cl)/CCCc3c(c2c(=O)n1C)c1ccc(cc1)Cl
  • InChi: 1S/C27H23Cl2N3OS/c1-3-34-27-31-25-23(26(33)32(27)2)22(17-9-13-20(29)14-10-17)21-6-4-5-18(24(21)30-25)15-16-7-11-19(28)12-8-16/h7-15H,3-6H2,1-2H3/b18-15-
  • InChiKey: ZNHQZBUWPUTSLQ-SDXDJHTJSA-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
Wolbachia endosymbiont of Brugia malayi 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.0428 1 0.5
Echinococcus multilocularis aldo keto reductase 0.0127 0.2596 1
Mycobacterium leprae PROBABLE 1-DEOXY-D-XYLULOSE 5-PHOSPHATE REDUCTOISOMERASE DXR (DXP REDUCTOISOMERASE) (1-DEOXYXYLULOSE-5-PHOSPHATE REDUCTOISOMERAS 0.0428 1 1
Plasmodium vivax 1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative 0.0428 1 1
Onchocerca volvulus 0.0127 0.2596 1
Onchocerca volvulus 0.0037 0.0371 0.1429
Plasmodium falciparum aldo-keto reductase, putative 0.0037 0.0371 0.0371
Trichomonas vaginalis aldo-keto reductase, putative 0.0127 0.2596 1
Entamoeba histolytica malate dehydrogenase,cytoplasmic, putative 0.0042 0.0504 0.0599
Schistosoma mansoni pol-related 0.0127 0.2596 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0037 0.0371 0.0393
Trichomonas vaginalis malate dehydrogenase, putative 0.0042 0.0504 0.0969
Plasmodium vivax aldehyde reductase, putative 0.0037 0.0371 0.0371
Toxoplasma gondii oxidoreductase, aldo/keto reductase family protein 0.0037 0.0371 0.0371
Echinococcus multilocularis aldo keto reductase 0.0127 0.2596 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0042 0.0504 0.0969
Loa Loa (eye worm) hypothetical protein 0.0127 0.2596 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0037 0.0371 0.0393
Trichomonas vaginalis aldo-keto reductase, putative 0.0127 0.2596 1
Brugia malayi Malate dehydrogenase, cytoplasmic 0.0042 0.0504 0.1942
Trichomonas vaginalis malate dehydrogenase, putative 0.0042 0.0504 0.0969
Giardia lamblia Aldose reductase 0.0127 0.2596 1
Echinococcus granulosus cytosolic malate dehydrogenase 0.0042 0.0504 0.1942
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0127 0.2596 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0127 0.2596 1
Mycobacterium leprae PROBABLE MALATE DEHYDROGENASE MDH 0.0042 0.0504 0.0138
Toxoplasma gondii aldo/keto reductase family oxidoreductase 0.0037 0.0371 0.0371
Trichomonas vaginalis aldo-keto reductase, putative 0.0037 0.0371 0.0393
Onchocerca volvulus 0.0127 0.2596 1
Loa Loa (eye worm) malate dehydrogenase 0.0042 0.0504 0.1942
Entamoeba histolytica aldose reductase, putative 0.0127 0.2596 1
Echinococcus multilocularis voltage gated potassium channel subunit 0.0037 0.0371 0.1429
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0127 0.2596 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0127 0.2596 1
Echinococcus granulosus aldo keto reductase 0.0127 0.2596 1
Onchocerca volvulus 0.0127 0.2596 1
Loa Loa (eye worm) oxidoreductase 0.0127 0.2596 1
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0042 0.0504 0.0969
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0127 0.2596 1
Trypanosoma brucei prostaglandin f synthase 0.0127 0.2596 1
Mycobacterium leprae Conserved hypothetical protein 0.009 0.1689 0.1368
Echinococcus granulosus hypothetical protein 0.0127 0.2596 1
Toxoplasma gondii aldo-keto reductase 0.0037 0.0371 0.0371
Entamoeba histolytica aldose reductase, putative 0.0127 0.2596 1
Leishmania major prostaglandin f synthase, putative 0.0127 0.2596 1
Trichomonas vaginalis alcohol dehydrogenase, putative 0.0037 0.0371 0.0393
Mycobacterium tuberculosis Probable oxidoreductase 0.0127 0.2596 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0127 0.2596 1
Trypanosoma brucei aldo-keto reductase, putative 0.0127 0.2596 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0127 0.2596 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0127 0.2596 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0127 0.2596 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0127 0.2596 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0127 0.2596 1
Schistosoma mansoni potassium channel beta 0.0037 0.0371 0.1429
Mycobacterium tuberculosis Probable malate dehydrogenase Mdh 0.0042 0.0504 0.0599
Onchocerca volvulus 0.0127 0.2596 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0127 0.2596 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0127 0.2596 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0127 0.2596 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0127 0.2596 1
Mycobacterium ulcerans oxidoreductase 0.0127 0.2596 0.2311
Echinococcus multilocularis aldehyde reductase 0.009 0.1689 0.6505
Echinococcus granulosus aldo keto reductase 0.0127 0.2596 1
Leishmania major aldo/keto reductase, putative,aldo/keto reductase family-like protein 0.0037 0.0371 0.1429
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0127 0.2596 1
Echinococcus granulosus aldo keto reductase family 1, member B4 0.0037 0.0371 0.1429
Schistosoma mansoni malate dehydrogenase 0.0042 0.0504 0.1942
Entamoeba histolytica aldose reductase, putative 0.0127 0.2596 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0042 0.0504 0.0969
Trypanosoma cruzi aldo/keto reductase, putative 0.0127 0.2596 1
Brugia malayi glutamate-cysteine ligase modifier subunit 0.0037 0.0371 0.1429
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0127 0.2596 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0042 0.0504 0.0969
Giardia lamblia Aldose reductase 0.0127 0.2596 1
Treponema pallidum 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.0428 1 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0127 0.2596 1
Loa Loa (eye worm) oxidoreductase 0.0127 0.2596 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0042 0.0504 0.0969
Echinococcus multilocularis cytosolic malate dehydrogenase 0.0042 0.0504 0.1942
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0127 0.2596 1
Schistosoma mansoni aldo-keto reductase 0.0127 0.2596 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0127 0.2596 1
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.0127 0.2596 0.2311
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0127 0.2596 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0127 0.2596 1
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0042 0.0504 0.0969
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0127 0.2596 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0127 0.2596 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0127 0.2596 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0127 0.2596 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0127 0.2596 1
Trypanosoma cruzi aldo/keto reductase, putative 0.0037 0.0371 0.1429
Echinococcus multilocularis aldo keto reductase 0.0127 0.2596 1
Echinococcus granulosus cytosolic malate dehydrogenase 0.0042 0.0504 0.1942
Trypanosoma brucei RNA helicase, putative 0.0102 0.1968 0.7176
Trichomonas vaginalis malate dehydrogenase, putative 0.0042 0.0504 0.0969
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0127 0.2596 1
Onchocerca volvulus 0.0127 0.2596 1
Plasmodium falciparum 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.0428 1 1
Leishmania major aldehyde reductase, putative,oxidoreductase, putative 0.0127 0.2596 1
Echinococcus multilocularis aldo keto reductase 0.0127 0.2596 1
Trypanosoma brucei cytosolic malate dehydrogenase 0.0042 0.0504 0.0599
Plasmodium vivax oxidoreductase, aldo/keto reductase domain containing protein 0.0037 0.0371 0.0371
Loa Loa (eye worm) oxidoreductase 0.0127 0.2596 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0127 0.2596 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0127 0.2596 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0127 0.2596 1
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0042 0.0504 0.0969
Trichomonas vaginalis malate dehydrogenase, putative 0.0042 0.0504 0.0969
Leishmania major cytosolic malate dehydrogenase 0.0042 0.0504 0.1942
Toxoplasma gondii aldose reductase, putative 0.0127 0.2596 0.2596
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0127 0.2596 1
Trypanosoma cruzi cytosolic malate dehydrogenase, putative 0.0042 0.0504 0.1942
Plasmodium falciparum aldehyde reductase, putative 0.0037 0.0371 0.0371
Entamoeba histolytica malate dehydrogenase, putative 0.0042 0.0504 0.0599
Trichomonas vaginalis malate dehydrogenase, putative 0.0042 0.0504 0.0969
Echinococcus granulosus voltage gated potassium channel subunit 0.0037 0.0371 0.1429
Mycobacterium tuberculosis Probable 1-deoxy-D-xylulose 5-phosphate reductoisomerase Dxr (DXP reductoisomerase) (1-deoxyxylulose-5-phosphate reductoisomeras 0.0103 0.1998 0.7312
Trichomonas vaginalis malate dehydrogenase, putative 0.0042 0.0504 0.0969
Toxoplasma gondii 1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative 0.0428 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0127 0.2596 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0127 0.2596 1
Echinococcus granulosus aldehyde reductase 0.009 0.1689 0.6505
Trichomonas vaginalis aldo/keto reductase, putative 0.0127 0.2596 1
Trichomonas vaginalis conserved hypothetical protein 0.0037 0.0371 0.0393
Echinococcus granulosus aldo keto reductase 0.0127 0.2596 1
Mycobacterium ulcerans 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.0428 1 1
Loa Loa (eye worm) oxidoreductase 0.0127 0.2596 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0127 0.2596 1
Loa Loa (eye worm) oxidoreductase 0.0127 0.2596 1
Onchocerca volvulus 0.0127 0.2596 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0127 0.2596 1
Brugia malayi NADH-dependent xylose reductase 0.0037 0.0371 0.1429
Trichomonas vaginalis aldo-keto reductase, putative 0.0127 0.2596 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0127 0.2596 1
Leishmania major aldo-keto reductase-like protein 0.0127 0.2596 1
Trypanosoma cruzi cytosolic malate dehydrogenase, putative 0.0042 0.0504 0.1942
Trypanosoma cruzi aldo-keto reductase 0.0127 0.2596 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0042 0.0504 0.0969
Mycobacterium ulcerans malate dehydrogenase 0.0042 0.0504 0.0138
Schistosoma mansoni hypothetical protein 0.0102 0.1968 0.758
Loa Loa (eye worm) glutamate-cysteine ligase modifier subunit 0.0037 0.0371 0.1429
Schistosoma mansoni aldo-keto reductase 0.0127 0.2596 1
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase 0.0127 0.2596 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0127 0.2596 1
Echinococcus multilocularis cytosolic malate dehydrogenase 0.0042 0.0504 0.1942
Schistosoma mansoni malate dehydrogenase 0.0042 0.0504 0.1942
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0042 0.0504 0.0969

Activities

No activities found for this compound.

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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