Detailed information for compound 206083

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 329.46 | Formula: C18H23N3OS
  • H donors: 3 H acceptors: 1 LogP: 2.15 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C([C@@H]1NCc2c(C1)c1ccccc1s2)NC1CCCCC1N
  • InChi: 1S/C18H23N3OS/c19-13-6-2-3-7-14(13)21-18(22)15-9-12-11-5-1-4-8-16(11)23-17(12)10-20-15/h1,4-5,8,13-15,20H,2-3,6-7,9-10,19H2,(H,21,22)/t13?,14?,15-/m1/s1
  • InChiKey: JNPLFADFIGKWML-YMAMQOFZSA-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
Giardia lamblia NADH oxidase lateral transfer candidate 0.0072 0.2523 1
Schistosoma mansoni hypothetical protein 0.018 0.8469 0.838
Echinococcus granulosus hexokinase type 2 0.0085 0.3217 0.2614
Trypanosoma cruzi DNA polymerase kappa, putative 0.0041 0.0816 0.0786
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0072 0.2523 0.2499
Trypanosoma brucei DNA polymerase IV, putative 0.0041 0.0816 0.0786
Treponema pallidum hexokinase (hxk) 0.0085 0.3217 1
Brugia malayi Hexokinase family protein 0.0085 0.3217 0.3217
Loa Loa (eye worm) hexokinase type II 0.0085 0.3217 0.3217
Trypanosoma brucei DNA polymerase kappa, putative 0.0041 0.0816 0.0786
Trypanosoma cruzi trypanothione reductase, putative 0.0072 0.2523 0.2499
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial 0.0072 0.2523 0.2499
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast 0.0072 0.2523 0.2499
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.0072 0.2523 0.2499
Trypanosoma brucei DNA polymerase kappa, putative 0.0041 0.0816 0.0786
Trypanosoma brucei hexokinase 0.0085 0.3217 0.3195
Onchocerca volvulus 0.0085 0.3217 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0053 0.1474 0.1474
Leishmania major trypanothione reductase 0.0208 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0041 0.0816 0.0786
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0072 0.2523 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0208 1 1
Onchocerca volvulus 0.0085 0.3217 1
Trypanosoma cruzi hexokinase, putative 0.0085 0.3217 0.3195
Trypanosoma brucei hexokinase, putative 0.0085 0.3217 0.3195
Trypanosoma cruzi DNA polymerase eta, putative 0.004 0.0749 0.0719
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0041 0.0816 0.0786
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0072 0.2523 0.2499
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0072 0.2523 0.2499
Entamoeba histolytica hexokinase 2 0.0085 0.3217 1
Plasmodium falciparum thioredoxin reductase 0.0208 1 1
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0072 0.2523 0.5
Echinococcus multilocularis hexokinase 0.0085 0.3217 0.2614
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.0072 0.2523 0.2499
Echinococcus multilocularis dna polymerase eta 0.0068 0.2306 0.1622
Brugia malayi hypothetical protein 0.0027 0.0033 0.0033
Trichomonas vaginalis mercuric reductase, putative 0.0072 0.2523 1
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0072 0.2523 0.1859
Loa Loa (eye worm) hypothetical protein 0.0027 0.004 0.004
Echinococcus granulosus hexokinase 0.0085 0.3217 0.2614
Loa Loa (eye worm) hypothetical protein 0.0027 0.004 0.004
Echinococcus granulosus hexokinase 0.0085 0.3217 0.2614
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0072 0.2523 0.5
Echinococcus multilocularis hexokinase 0.0085 0.3217 0.2614
Trypanosoma brucei DNA polymerase kappa, putative 0.0041 0.0816 0.0786
Echinococcus granulosus hexokinase 0.0085 0.3217 0.2614
Trypanosoma brucei unspecified product 0.0041 0.0816 0.0786
Schistosoma mansoni hypothetical protein 0.018 0.8469 0.838
Loa Loa (eye worm) hypothetical protein 0.0058 0.1736 0.1736
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0072 0.2523 0.2499
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0041 0.0816 0.028
Echinococcus multilocularis hexokinase 0.0085 0.3217 0.2614
Schistosoma mansoni terminal deoxycytidyl transferase 0.0041 0.0816 0.028
Brugia malayi Calcitonin receptor-like protein seb-1 0.0053 0.1474 0.1474
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0072 0.2523 0.5
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0072 0.2523 0.2499
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0053 0.1471 0.1471
Loa Loa (eye worm) thioredoxin reductase 0.0208 1 1
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0072 0.2523 0.2523
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0072 0.2523 0.2499
Trypanosoma brucei DNA polymerase IV, putative 0.0041 0.0816 0.0786
Leishmania major DNA polymerase kappa, putative 0.0041 0.0816 0.0786
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0072 0.2523 1
Toxoplasma gondii ImpB/MucB/SamB family protein 0.004 0.0749 0.0719
Trypanosoma brucei DNA polymerase kappa, putative 0.0041 0.0816 0.0786
Toxoplasma gondii hexokinase 0.0085 0.3217 0.3195
Loa Loa (eye worm) hexokinase 0.0085 0.3217 0.3217
Plasmodium vivax hexokinase, putative 0.0085 0.3217 0.3195
Trypanosoma brucei DNA polymerase kappa, putative 0.0041 0.0816 0.0786
Trypanosoma brucei DNA polymerase IV, putative 0.0041 0.0816 0.0786
Brugia malayi hexokinase type II 0.0027 0.004 0.004
Loa Loa (eye worm) glutathione reductase 0.0208 1 1
Trypanosoma cruzi hexokinase, putative 0.0085 0.3217 0.3195
Echinococcus granulosus geminin 0.018 0.8469 0.8333
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0072 0.2523 0.2499
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0072 0.2523 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0072 0.2523 0.2499
Mycobacterium tuberculosis Probable oxidoreductase 0.0072 0.2523 0.1859
Trypanosoma cruzi DNA polymerase kappa, putative 0.0041 0.0816 0.0786
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0072 0.2523 0.2087
Loa Loa (eye worm) hypothetical protein 0.0053 0.1474 0.1474
Entamoeba histolytica hexokinase 1 0.0085 0.3217 1
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0072 0.2523 0.2499
Trypanosoma brucei unspecified product 0.0028 0.0115 0.0083
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0072 0.2523 0.1859
Trypanosoma brucei DNA polymerase kappa, putative 0.0041 0.0816 0.0786
Toxoplasma gondii NADPH-glutathione reductase 0.0072 0.2523 0.2499
Loa Loa (eye worm) hypothetical protein 0.0027 0.0033 0.0033
Trypanosoma brucei DNA polymerase kappa, putative 0.0028 0.0115 0.0083
Trypanosoma cruzi trypanothione reductase, putative 0.0208 1 1
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0072 0.2523 0.2499
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0072 0.2523 0.2499
Loa Loa (eye worm) hexokinase 0.0053 0.1481 0.1481
Loa Loa (eye worm) hypothetical protein 0.0068 0.2306 0.2306
Plasmodium vivax glutathione reductase, putative 0.0208 1 1
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0053 0.1471 0.1471
Plasmodium falciparum thioredoxin reductase 0.0072 0.2523 0.2499
Plasmodium falciparum glutathione reductase 0.0208 1 1
Leishmania major hexokinase, putative 0.0085 0.3217 0.3195
Trypanosoma brucei hexokinase 0.0085 0.3217 0.3195
Trypanosoma brucei trypanothione reductase 0.0208 1 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0053 0.1474 0.1474
Brugia malayi ImpB/MucB/SamB family protein 0.0041 0.0816 0.0816
Plasmodium falciparum hexokinase 0.0085 0.3217 0.3195
Leishmania major DNA polymerase eta, putative 0.004 0.0749 0.0719
Leishmania major DNA polymerase eta, putative 0.0068 0.2306 0.228
Brugia malayi Thioredoxin reductase 0.0208 1 1
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0072 0.2523 0.2499
Trypanosoma cruzi DNA polymerase kappa, putative 0.0041 0.0816 0.0786
Brugia malayi Hexokinase family protein 0.0053 0.1481 0.1481
Trypanosoma cruzi DNA polymerase kappa, putative 0.0041 0.0816 0.0786
Toxoplasma gondii thioredoxin reductase 0.0208 1 1
Echinococcus multilocularis geminin 0.018 0.8469 0.8333
Brugia malayi latrophilin 2 splice variant baaae 0.0036 0.0552 0.0552
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0072 0.2523 0.1859
Echinococcus multilocularis thioredoxin glutathione reductase 0.0208 1 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0072 0.2523 0.2499
Trypanosoma brucei DNA polymerase eta, putative 0.0068 0.2306 0.228
Echinococcus granulosus dna polymerase eta 0.0068 0.2306 0.1622
Loa Loa (eye worm) hexokinase 0.0085 0.3217 0.3217
Trypanosoma brucei DNA polymerase kappa, putative 0.0028 0.0115 0.0083
Trypanosoma brucei DNA polymerase kappa, putative 0.0041 0.0816 0.0786
Trypanosoma brucei DNA polymerase kappa, putative 0.0041 0.0816 0.0786
Mycobacterium tuberculosis Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot 0.0072 0.2523 0.1859
Brugia malayi hexokinase 0.0085 0.3217 0.3217
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0072 0.2523 0.1859
Onchocerca volvulus 0.0085 0.3217 1
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0041 0.0816 0.0816
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0072 0.2523 0.2499
Trichomonas vaginalis glutathione reductase, putative 0.0072 0.2523 1
Echinococcus multilocularis hexokinase type 2 0.0085 0.3217 0.2614
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0072 0.2523 0.2499
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0072 0.2523 0.5
Schistosoma mansoni hexokinase 0.0085 0.3217 0.2821
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0072 0.2523 0.2499
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0072 0.2523 0.2499
Brugia malayi ImpB/MucB/SamB family protein 0.0068 0.2306 0.2306
Trypanosoma brucei DNA polymerase kappa, putative 0.0041 0.0816 0.0786
Plasmodium vivax thioredoxin reductase, putative 0.0208 1 1
Trypanosoma cruzi DNA polymerase eta, putative 0.0068 0.2306 0.228
Echinococcus granulosus thioredoxin glutathione reductase 0.0208 1 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0552 0.0552
Trypanosoma brucei DNA polymerase kappa, putative 0.0028 0.0115 0.0083
Trypanosoma brucei unspecified product 0.0028 0.0115 0.0083
Plasmodium falciparum glutathione reductase 0.0072 0.2523 0.2499
Leishmania major hexokinase, putative 0.0085 0.3217 0.3195
Schistosoma mansoni DNA polymerase eta 0.0068 0.2306 0.1857

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 0.0000124 % Measurement of binding affinity by displacement of [3H]-8-OH-DPAT from 5-hydroxytryptamine 1A receptor in rat hippocampus ChEMBL. 7902439

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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