Detailed information for compound 1549261

Basic information

Technical information
  • TDR Targets ID: 1549261
  • Name: 1-[4-[3-(azepan-1-ylsulfonyl)-4-chlorobenzoyl ]piperazin-1-yl]ethanone
  • MW: 427.945 | Formula: C19H26ClN3O4S
  • H donors: 0 H acceptors: 4 LogP: 1.63 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)N1CCN(CC1)C(=O)c1ccc(c(c1)S(=O)(=O)N1CCCCCC1)Cl
  • InChi: 1S/C19H26ClN3O4S/c1-15(24)21-10-12-22(13-11-21)19(25)16-6-7-17(20)18(14-16)28(26,27)23-8-4-2-3-5-9-23/h6-7,14H,2-5,8-13H2,1H3
  • InChiKey: NEGZMPSFXDVEDD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-[4-[3-(azepan-1-ylsulfonyl)-4-chloro-benzoyl]piperazin-1-yl]ethanone
  • 1-[4-[[3-(1-azepanylsulfonyl)-4-chlorophenyl]-oxomethyl]-1-piperazinyl]ethanone
  • 1-[4-[3-(azepan-1-ylsulfonyl)-4-chloro-phenyl]carbonylpiperazin-1-yl]ethanone
  • Oprea1_273870
  • ZINC03217817
  • T0505-8653

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0204 0.0178 0.0388
Entamoeba histolytica hypothetical protein 0.0043 0.0015 0.1526
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0089 0.0061 0.0055
Loa Loa (eye worm) hypothetical protein 0.0029 0.0001 0.0001
Schistosoma mansoni hypothetical protein 0.0178 0.0151 0.0151
Loa Loa (eye worm) jmjC domain-containing protein 0.0035 0.0006 0.0006
Entamoeba histolytica phosphofructokinase, putative 0.0114 0.0086 1
Mycobacterium ulcerans 6-phosphofructokinase 0.0114 0.0086 0.0076
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0039 0.001 0.5
Onchocerca volvulus 0.0051 0.0022 0.0542
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0089 0.0061 0.0055
Loa Loa (eye worm) glutathione reductase 0.0039 0.001 0.001
Brugia malayi Pre-SET motif family protein 0.0029 0.0001 0.0001
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0001 0.0001
Loa Loa (eye worm) thioredoxin reductase 0.0039 0.001 0.001
Echinococcus multilocularis lysine specific demethylase 5A 0.0035 0.0006 0.0006
Entamoeba histolytica hypothetical protein 0.0043 0.0015 0.1526
Brugia malayi 6-phosphofructokinase 0.0114 0.0086 0.0086
Plasmodium vivax thioredoxin reductase, putative 0.0039 0.001 0.0024
Trichomonas vaginalis phosphofructokinase, putative 0.0114 0.0086 0.4092
Schistosoma mansoni jumonji/arid domain-containing protein 0.0035 0.0006 0.0006
Trichomonas vaginalis set domain proteins, putative 0.0234 0.0208 1
Entamoeba histolytica hypothetical protein 0.0043 0.0015 0.1526
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.9877 1 1
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0029 0.0001 0.0001
Schistosoma mansoni 6-phosphofructokinase 0.0114 0.0086 0.0086
Brugia malayi phosphofructokinase 0.0114 0.0086 0.0086
Echinococcus granulosus jumonji domain containing protein 0.004 0.0011 0.0011
Schistosoma mansoni 6-phosphofructokinase 0.0114 0.0086 0.0086
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0099 0.0071 0.0065
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0039 0.001 0.0004
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0051 0.0022 0.0022
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0089 0.0061 0.0055
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0015 0.0015
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.4314 0.4352 1
Loa Loa (eye worm) dihydrofolate reductase 0.9877 1 1
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase 0.0114 0.0086 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.4314 0.4352 1
Plasmodium vivax 6-phosphofructokinase, putative 0.0031 0.0002 0.0005
Brugia malayi Inositol-1 0.0039 0.001 0.001
Brugia malayi thymidylate synthase 0.043 0.0407 0.0407
Brugia malayi glutathione reductase 0.0039 0.001 0.001
Schistosoma mansoni hypothetical protein 0.0051 0.0022 0.0022
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0089 0.0061 0.0055
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.9877 1 1
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0094 0.0067 0.0067
Schistosoma mansoni hypothetical protein 0.0178 0.0151 0.0151
Leishmania major ATP-dependent phosphofructokinase 0.0114 0.0086 0.0176
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.043 0.0407 0.0401
Brugia malayi hypothetical protein 0.0248 0.0222 0.0222
Trichomonas vaginalis inositol monophosphatase, putative 0.0039 0.001 0.039
Loa Loa (eye worm) 6-phosphofructokinase 0.0114 0.0086 0.0086
Loa Loa (eye worm) phosphofructokinase 0.0114 0.0086 0.0086
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0001 0.0001
Leishmania major dihydrofolate reductase-thymidylate synthase 0.4314 0.4352 1
Plasmodium falciparum glutathione reductase 0.0039 0.001 0.0024
Plasmodium vivax SET domain protein, putative 0.0029 0.0001 0.0002
Loa Loa (eye worm) 6-phosphofructokinase 0.0114 0.0086 0.0086
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0099 0.0071 0.0065
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0029 0.0001 0.0002
Mycobacterium tuberculosis Probable dehydrogenase 0.0089 0.0061 0.0055
Entamoeba histolytica hypothetical protein 0.0043 0.0015 0.1526
Loa Loa (eye worm) thymidylate synthase 0.043 0.0407 0.0407
Onchocerca volvulus 0.043 0.0407 1
Brugia malayi Dihydrofolate reductase 0.9877 1 1
Entamoeba histolytica phosphofructokinase, putative 0.0114 0.0086 1
Trichomonas vaginalis phosphofructokinase, putative 0.0114 0.0086 0.4092
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0015 0.0015
Brugia malayi 6-phosphofructokinase 0.0114 0.0086 0.0086
Schistosoma mansoni dihydrofolate reductase 0.9877 1 1
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0039 0.001 0.0954
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0001 0.0001
Toxoplasma gondii phosphofructokinase PFKII 0.0031 0.0002 0.0005
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0039 0.001 0.039
Trichomonas vaginalis phosphofructokinase, putative 0.0114 0.0086 0.4092
Loa Loa (eye worm) inositol-1 0.0039 0.001 0.001
Brugia malayi hypothetical protein 0.0204 0.0178 0.0178
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.043 0.0407 0.0401
Echinococcus multilocularis dihydrofolate reductase 0.9877 1 1
Schistosoma mansoni inositol monophosphatase 0.0039 0.001 0.001
Echinococcus granulosus lysine specific demethylase 5A 0.0035 0.0006 0.0006
Echinococcus granulosus thymidylate synthase 0.043 0.0407 0.0407
Toxoplasma gondii phosphofructokinase domain-containing protein 0.0031 0.0002 0.0005
Onchocerca volvulus 0.0234 0.0208 0.5116
Echinococcus granulosus geminin 0.0178 0.0151 0.0151
Echinococcus granulosus inositol monophosphatase 1 0.0039 0.001 0.001
Echinococcus granulosus thioredoxin glutathione reductase 0.0039 0.0011 0.0011
Brugia malayi Thioredoxin reductase 0.0039 0.001 0.001
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0029 0.0001 0.0001
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0039 0.001 0.0023
Mycobacterium tuberculosis Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase) 0.0114 0.0086 0.0081
Brugia malayi jmjC domain containing protein 0.0094 0.0067 0.0067
Trypanosoma cruzi ATP-dependent 6-phosphofructokinase, glycosomal 0.0114 0.0086 0.0176
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.0031 0.0002 0.0005
Onchocerca volvulus 0.0029 0.0001 0.0017
Toxoplasma gondii 6-phosphofructokinase 0.0031 0.0002 0.0005
Echinococcus granulosus survival motor neuron protein 1 0.0248 0.0222 0.0222
Echinococcus multilocularis thioredoxin glutathione reductase 0.0039 0.0011 0.0011
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0094 0.0067 0.0067
Brugia malayi hypothetical protein 0.0043 0.0015 0.0015
Mycobacterium tuberculosis Hypothetical protein 0.0204 0.0178 0.0172
Plasmodium vivax glutathione reductase, putative 0.0039 0.001 0.0024
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0833 0.0817 0.0817
Echinococcus multilocularis geminin 0.0178 0.0151 0.0151
Mycobacterium tuberculosis Probable oxidoreductase 0.0099 0.0071 0.0065
Chlamydia trachomatis dihydrofolate reductase 0.9877 1 1
Giardia lamblia Pyrophosphate-fructose 6-phosphate 1-phosphotransferase alpha subunit 0.0031 0.0002 1
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0099 0.0071 0.0065
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0015 0.0015
Echinococcus multilocularis inositol monophosphatase 1 0.0039 0.001 0.001
Echinococcus multilocularis 6 phosphofructokinase 0.0114 0.0086 0.0086
Schistosoma mansoni jumonji domain containing protein 0.0075 0.0047 0.0047
Schistosoma mansoni inositol monophosphatase 0.0039 0.001 0.001
Trichomonas vaginalis conserved hypothetical protein 0.0204 0.0178 0.8549
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.043 0.0407 0.0407
Echinococcus granulosus dihydrofolate reductase 0.9877 1 1
Brugia malayi Pre-SET motif family protein 0.0205 0.0179 0.0179
Echinococcus granulosus 6 phosphofructokinase 0.0114 0.0086 0.0086
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.4314 0.4352 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0035 0.0006 0.0006
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.0031 0.0002 0.0005
Plasmodium vivax 6-phosphofructokinase, putative 0.0031 0.0002 0.0005
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0039 0.001 0.039
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0029 0.0001 0.0001
Loa Loa (eye worm) hypothetical protein 0.0248 0.0222 0.0222
Loa Loa (eye worm) jmjC domain-containing protein 0.0059 0.0031 0.0031
Mycobacterium leprae PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE) 0.0114 0.0086 0.0081
Schistosoma mansoni survival motor neuron protein 0.0051 0.0022 0.0022
Brugia malayi jmjC domain containing protein 0.0035 0.0006 0.0006
Trypanosoma brucei ATP-dependent 6-phosphofructokinase, glycosomal 0.0114 0.0086 0.0176
Echinococcus multilocularis jumonji domain containing protein 0.004 0.0011 0.0011
Toxoplasma gondii thioredoxin reductase 0.0039 0.001 0.0024
Schistosoma mansoni hypothetical protein 0.0043 0.0015 0.0015
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0205 0.0179 0.0179
Echinococcus multilocularis survival motor neuron protein 1 0.0248 0.0222 0.0222
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.4314 0.4352 1
Plasmodium falciparum thioredoxin reductase 0.0039 0.001 0.0024
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0089 0.0061 0.0055
Echinococcus multilocularis thymidylate synthase 0.043 0.0407 0.0407
Mycobacterium ulcerans thymidylate synthase 0.043 0.0407 0.0397
Trichomonas vaginalis phosphofructokinase, putative 0.0114 0.0086 0.4092
Entamoeba histolytica phosphofructokinase, putative 0.0114 0.0086 1
Mycobacterium tuberculosis Probable reductase 0.0089 0.0061 0.0055
Loa Loa (eye worm) hypothetical protein 0.0049 0.0021 0.0021
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.9877 1 1
Echinococcus granulosus histone lysine methyltransferase setb 0.0029 0.0001 0.0001
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.4314 0.4352 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.122 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.526 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 29.0929 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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