Detailed information for compound 1801056

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 371.861 | Formula: C20H22ClN3O2
  • H donors: 0 H acceptors: 1 LogP: 3.94 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc2c(c1)n(CCCN1CCN(CC1)c1ccccc1)c(=O)o2
  • InChi: 1S/C20H22ClN3O2/c21-16-7-8-19-18(15-16)24(20(25)26-19)10-4-9-22-11-13-23(14-12-22)17-5-2-1-3-6-17/h1-3,5-8,15H,4,9-14H2
  • InChiKey: CTYDRTOCLKBQGT-UHFFFAOYSA-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
Wolbachia endosymbiont of Brugia malayi 4'-phosphopantetheinyl transferase 0.0023 0.0225 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0073 0.883 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0073 0.883 1
Toxoplasma gondii aldose reductase, putative 0.0073 0.883 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0073 0.883 0.883
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0073 0.883 0.883
Trichomonas vaginalis aldo-keto reductase, putative 0.0073 0.883 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0073 0.883 1
Leishmania major prostaglandin f synthase, putative 0.0073 0.883 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0073 0.883 0.883
Mycobacterium leprae conserved hypothetical protein 0.0023 0.0225 0.0255
Trichomonas vaginalis aldo-keto reductase, putative 0.0073 0.883 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0073 0.883 1
Echinococcus multilocularis aldo keto reductase 0.0073 0.883 0.883
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0073 0.883 0.883
Toxoplasma gondii 4'-phosphopantetheinyl transferase domain-containing protein 0.0023 0.0225 0.0255
Giardia lamblia Aldose reductase 0.0073 0.883 0.5
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0073 0.883 0.883
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0073 0.883 0.883
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0073 0.883 0.883
Echinococcus granulosus aldo keto reductase 0.0073 0.883 0.883
Trichomonas vaginalis aldo-keto reductase, putative 0.0073 0.883 1
Loa Loa (eye worm) oxidoreductase 0.0073 0.883 0.883
Echinococcus granulosus hypothetical protein 0.0073 0.883 0.883
Onchocerca volvulus 0.0073 0.883 0.883
Echinococcus multilocularis aldo keto reductase 0.0073 0.883 0.883
Entamoeba histolytica aldose reductase, putative 0.0073 0.883 1
Schistosoma mansoni pol-related 0.0073 0.883 0.883
Loa Loa (eye worm) hypothetical protein 0.008 1 1
Echinococcus granulosus aldo keto reductase 0.0073 0.883 0.883
Plasmodium vivax holo-[acyl-carrier-protein] synthase, putative 0.0023 0.0225 1
Echinococcus granulosus aldo keto reductase 0.0073 0.883 0.883
Onchocerca volvulus 0.0073 0.883 0.883
Echinococcus multilocularis L aminoadipate semialdehyde 0.008 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0073 0.883 0.883
Onchocerca volvulus 0.0073 0.883 0.883
Echinococcus multilocularis aldo keto reductase 0.0073 0.883 0.883
Trichomonas vaginalis aldo-keto reductase, putative 0.0073 0.883 1
Echinococcus granulosus L aminoadipate semialdehyde 0.008 1 1
Loa Loa (eye worm) hypothetical protein 0.0073 0.883 0.883
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0073 0.883 0.883
Toxoplasma gondii 4'-phosphopantetheinyl transferase superfamily protein 0.0023 0.0225 0.0255
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0073 0.883 0.883
Trichomonas vaginalis aldo-keto reductase, putative 0.0073 0.883 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0073 0.883 0.883
Loa Loa (eye worm) oxidoreductase 0.0073 0.883 0.883
Trichomonas vaginalis aldo/keto reductase, putative 0.0073 0.883 1
Onchocerca volvulus 0.0073 0.883 0.883
Leishmania major phosphopantetheinyl transferase-like protein 0.0023 0.0225 0.0255
Schistosoma mansoni aldo-keto reductase 0.0073 0.883 0.883
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.0073 0.883 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0073 0.883 0.883
Trichomonas vaginalis aldo/keto reductase, putative 0.0073 0.883 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0073 0.883 1
Echinococcus multilocularis aldehyde reductase 0.0052 0.5229 0.5229
Chlamydia trachomatis holo [acyl-carrier protein] synthase 0.0023 0.0225 0.5
Leishmania major aldo-keto reductase-like protein 0.0073 0.883 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0073 0.883 0.883
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0073 0.883 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0073 0.883 1
Trypanosoma brucei hypothetical protein, conserved 0.0023 0.0225 0.0255
Mycobacterium ulcerans 4'-phosphopantetheinyl transferase 0.0023 0.0225 0.0255
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0073 0.883 0.883
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0073 0.883 0.883
Trypanosoma cruzi aldo-keto reductase 0.0073 0.883 1
Treponema pallidum 4'-phosphopantetheinyl transferase 0.0023 0.0225 0.5
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0073 0.883 0.883
Loa Loa (eye worm) oxidoreductase 0.0073 0.883 0.883
Mycobacterium tuberculosis Probable oxidoreductase 0.0073 0.883 1
Entamoeba histolytica aldose reductase, putative 0.0073 0.883 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0073 0.883 0.883
Schistosoma mansoni aldo-keto reductase 0.0073 0.883 0.883
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0073 0.883 0.883
Mycobacterium ulcerans phosphopantetheinyl transferase, PptII 0.0023 0.0225 0.0255
Leishmania major aldehyde reductase, putative,oxidoreductase, putative 0.0073 0.883 1
Entamoeba histolytica hypothetical protein 0.0023 0.0225 0.0255
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0073 0.883 0.883
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0073 0.883 0.883
Trypanosoma cruzi aldo/keto reductase, putative 0.0073 0.883 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0073 0.883 1
Echinococcus granulosus aldehyde reductase 0.0052 0.5229 0.5229
Plasmodium falciparum holo-[acyl-carrier-protein] synthase, putative 0.0023 0.0225 1
Entamoeba histolytica aldose reductase, putative 0.0073 0.883 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0073 0.883 0.883
Trichomonas vaginalis aldo-keto reductase, putative 0.0073 0.883 1
Onchocerca volvulus 0.008 1 1
Giardia lamblia Aldose reductase 0.0073 0.883 0.5
Mycobacterium leprae Conserved hypothetical protein 0.0052 0.5229 0.5922
Trichomonas vaginalis aldo/keto reductase, putative 0.0073 0.883 1
Onchocerca volvulus 0.0073 0.883 0.883
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0073 0.883 0.883
Echinococcus multilocularis aldo keto reductase 0.0073 0.883 0.883
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0073 0.883 0.883
Mycobacterium ulcerans oxidoreductase 0.0073 0.883 1
Trypanosoma brucei prostaglandin f synthase 0.0073 0.883 1
Loa Loa (eye worm) oxidoreductase 0.0073 0.883 0.883
Trypanosoma brucei aldo-keto reductase, putative 0.0073 0.883 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0073 0.883 1
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.008 1 1
Onchocerca volvulus 0.0073 0.883 0.883
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0073 0.883 0.883
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase 0.0073 0.883 1
Loa Loa (eye worm) oxidoreductase 0.0073 0.883 0.883
Mycobacterium tuberculosis holo-[acyl-carrier protein] synthase AcpS (holo-ACP synthase) (CoA:APO-[ACP]pantetheinephosphotransferase) (CoA:APO-[acyl-carrie 0.0023 0.0225 0.0255

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) Antimicrobial activity against Saccharomyces cerevisiae MTCC 36 at 100 ug after 48 hr by agar well diffusion method ChEMBL. No reference
Activity (functional) Antimicrobial activity against Candida albicans MTCC 227 at 100 ug after 48 hr by agar well diffusion method ChEMBL. No reference
Activity (functional) Antimicrobial activity against Saccharomyces cerevisiae MTCC 36 at 150 ug after 48 hr by agar well diffusion method ChEMBL. No reference
Activity (functional) Antimicrobial activity against Candida albicans MTCC 227 at 150 ug after 48 hr by agar well diffusion method ChEMBL. No reference
IC50 (functional) = 278.14 uM Cytotoxicity against Homo sapiens (human) A549 cell by MTT assay ChEMBL. No reference
MIC (functional) = 150 ug ml-1 Antimicrobial activity against Escherichia coli MTCC 443 by broth dilution method ChEMBL. No reference

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.
 
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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