Detailed information for compound 1492547

Basic information

Technical information
  • TDR Targets ID: 1492547
  • Name: [3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-(4-m ethylpiperazin-1-yl)methanone
  • MW: 399.935 | Formula: C18H26ClN3O3S
  • H donors: 0 H acceptors: 3 LogP: 2.17 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1CCN(CC1)C(=O)c1ccc(c(c1)S(=O)(=O)N1CCCCCC1)Cl
  • InChi: 1S/C18H26ClN3O3S/c1-20-10-12-21(13-11-20)18(23)15-6-7-16(19)17(14-15)26(24,25)22-8-4-2-3-5-9-22/h6-7,14H,2-5,8-13H2,1H3
  • InChiKey: LHSBSCXPOHWEOB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [3-(azepan-1-ylsulfonyl)-4-chloro-phenyl]-(4-methylpiperazin-1-yl)methanone
  • [3-(1-azepanylsulfonyl)-4-chlorophenyl]-(4-methyl-1-piperazinyl)methanone
  • T0505-4584
  • Oprea1_292296
  • MLS000774450
  • SMR000371732

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

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

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 9.2 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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