Detailed information for compound 846545

Basic information

Technical information
  • TDR Targets ID: 846545
  • Name: N-[2-(4-chlorophenyl)ethyl]-2-(4-ethyl-1-oxo- [1,2,4]triazino[4,5-a]indol-2-yl)acetamide
  • MW: 408.881 | Formula: C22H21ClN4O2
  • H donors: 1 H acceptors: 2 LogP: 4.12 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1nn(CC(=O)NCCc2ccc(cc2)Cl)c(=O)c2n1c1ccccc1c2
  • InChi: 1S/C22H21ClN4O2/c1-2-20-25-26(14-21(28)24-12-11-15-7-9-17(23)10-8-15)22(29)19-13-16-5-3-4-6-18(16)27(19)20/h3-10,13H,2,11-12,14H2,1H3,(H,24,28)
  • InChiKey: KYXLYXWUTKVUGJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[2-(4-chlorophenyl)ethyl]-2-(4-ethyl-1-keto-[1,2,4]triazino[4,5-a]indol-2-yl)acetamide
  • N-[2-(4-chlorophenyl)ethyl]-2-(4-ethyl-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)ethanamide
  • NCGC00113381-01
  • C797-1441

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Bacillus subtilis (strain 168) ATP-dependent Clp protease proteolytic subunit Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) Get druggable targets OG5_127187 All targets in OG5_127187
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Theileria parva ATP-dependent Clp protease proteolytic subunit, putative Get druggable targets OG5_127187 All targets in OG5_127187
Plasmodium yoelii ATP-dependent Clp protease, proteolytic subunit ClpP, putative Get druggable targets OG5_127187 All targets in OG5_127187
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative Get druggable targets OG5_127187 All targets in OG5_127187
Plasmodium berghei ATP-dependent Clp protease proteolytic subunit, putative Get druggable targets OG5_127187 All targets in OG5_127187
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127187 All targets in OG5_127187
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Brugia malayi Probable ClpP-like protease Get druggable targets OG5_127187 All targets in OG5_127187
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein Get druggable targets OG5_127187 All targets in OG5_127187
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) Get druggable targets OG5_127187 All targets in OG5_127187
Schistosoma japonicum ko:K01358 ATP-dependent Clp protease, protease subunit [EC3.4.21.92], putative Get druggable targets OG5_127187 All targets in OG5_127187
Echinococcus multilocularis peptidase Clp (S14 family) Get druggable targets OG5_127187 All targets in OG5_127187
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) Get druggable targets OG5_127187 All targets in OG5_127187
Schistosoma mansoni peptidase Clp (S14 family) Get druggable targets OG5_127187 All targets in OG5_127187
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) Get druggable targets OG5_127187 All targets in OG5_127187
Neospora caninum ATP-dependent Clp protease proteolytic subunit, related Get druggable targets OG5_127187 All targets in OG5_127187
Schistosoma japonicum ko:K06275 parvin, putative Get druggable targets OG5_127187 All targets in OG5_127187
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Theileria parva ATP-dependent Clp protease proteolytic subunit, putative Get druggable targets OG5_127187 All targets in OG5_127187
Treponema pallidum ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Plasmodium knowlesi ATP-dependent Clp protease proteolytic subunit, putative Get druggable targets OG5_127187 All targets in OG5_127187
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Echinococcus granulosus peptidase Clp S14 family Get druggable targets OG5_127187 All targets in OG5_127187
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein Get druggable targets OG5_127187 All targets in OG5_127187
Babesia bovis ATP-dependent Clp protease proteolytic subunit 1, putative Get druggable targets OG5_127187 All targets in OG5_127187
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative ATP-dependent Clp protease proteolytic subunit   197 aa 189 aa 35.5 %
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit ATP-dependent Clp protease proteolytic subunit   197 aa 183 aa 36.1 %
Onchocerca volvulus Putative V-type proton ATPase subunit F ATP-dependent Clp protease proteolytic subunit   197 aa 194 aa 54.1 %
Plasmodium yoelii Clp protease ATP-dependent Clp protease proteolytic subunit   197 aa 183 aa 36.6 %
Babesia bovis ATP-dependent Clp protease proteolytic subunit, putative ATP-dependent Clp protease proteolytic subunit   197 aa 188 aa 41.5 %
Treponema pallidum ATP-dependent Clp protease proteolytic subunit ATP-dependent Clp protease proteolytic subunit   197 aa 186 aa 40.3 %
Mycobacterium leprae ATP-dependent Clp protease proteolytic subunit 1 ATP-dependent Clp protease proteolytic subunit   197 aa 172 aa 57.0 %
Chlamydia trachomatis hypothetical protein ATP-dependent Clp protease proteolytic subunit   197 aa 171 aa 22.8 %
Plasmodium knowlesi ATP-dependent Clp protease proteolytic subunit, putative ATP-dependent Clp protease proteolytic subunit   197 aa 189 aa 36.0 %
Babesia bovis ATP-dependent Clp protease proteolytic subunit, putative ATP-dependent Clp protease proteolytic subunit   197 aa 188 aa 41.5 %
Plasmodium berghei ATP-dependent Clp protease proteolytic subunit, putative ATP-dependent Clp protease proteolytic subunit   197 aa 180 aa 36.7 %
Schistosoma mansoni neuropeptide receptor ATP-dependent Clp protease proteolytic subunit   197 aa 174 aa 20.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis acetylcholinesterase 0.0132 0.5631 0.5229
Brugia malayi Carboxylesterase family protein 0.0132 0.5631 0.5631
Plasmodium falciparum glutathione reductase 0.0195 1 1
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0094 0.3081 1
Loa Loa (eye worm) hypothetical protein 0.0132 0.5631 0.3685
Loa Loa (eye worm) glutathione reductase 0.0195 1 1
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0068 0.1234 0.0427
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0094 0.3081 0.2444
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0094 0.3081 1
Toxoplasma gondii thioredoxin reductase 0.0195 1 1
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0094 0.3081 0.2107
Echinococcus granulosus carboxylesterase 5A 0.0132 0.5631 0.5229
Giardia lamblia NADH oxidase lateral transfer candidate 0.0068 0.1234 0.5
Trichomonas vaginalis glutathione reductase, putative 0.0068 0.1234 0.5
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0094 0.3081 0.2107
Leishmania major trypanothione reductase 0.0195 1 1
Brugia malayi Carboxylesterase family protein 0.0132 0.5631 0.5631
Trypanosoma brucei trypanothione reductase 0.0195 1 1
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0094 0.3081 0.2107
Echinococcus multilocularis acetylcholinesterase 0.0132 0.5631 0.5229
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0094 0.3081 0.2107
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0068 0.1234 0.0427
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0068 0.1234 0.0427
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0132 0.5631 0.5016
Plasmodium vivax thioredoxin reductase, putative 0.0195 1 1
Echinococcus multilocularis carboxylesterase 5A 0.0132 0.5631 0.5229
Brugia malayi Probable ClpP-like protease 0.0094 0.3081 0.3081
Mycobacterium tuberculosis Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot 0.0068 0.1234 0.0427
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0094 0.3081 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0068 0.1234 0.0427
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0068 0.1234 0.1234
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0094 0.3081 1
Plasmodium falciparum thioredoxin reductase 0.0195 1 1
Echinococcus granulosus acetylcholinesterase 0.0132 0.5631 0.5229
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0068 0.1234 0.0427
Loa Loa (eye worm) carboxylesterase 0.0132 0.5631 0.3685
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0195 1 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0068 0.1234 0.1747
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0094 0.3081 0.2444
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0094 0.3081 1
Trypanosoma cruzi trypanothione reductase, putative 0.0195 1 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0132 0.5631 0.3685
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0094 0.3081 1
Trichomonas vaginalis mercuric reductase, putative 0.0068 0.1234 0.5
Schistosoma mansoni peptidase Clp (S14 family) 0.0094 0.3081 0.2107
Loa Loa (eye worm) hypothetical protein 0.0132 0.5631 0.3685
Echinococcus granulosus thioredoxin glutathione reductase 0.0195 1 1
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0094 0.3081 1
Plasmodium vivax glutathione reductase, putative 0.0195 1 1
Echinococcus granulosus acetylcholinesterase 0.0132 0.5631 0.5229
Echinococcus multilocularis thioredoxin glutathione reductase 0.0195 1 1
Loa Loa (eye worm) thioredoxin reductase 0.0195 1 1
Brugia malayi Thioredoxin reductase 0.0195 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 44.6684 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ] 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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