Detailed information for compound 1347946

Basic information

Technical information
  • TDR Targets ID: 1347946
  • Name: N-[3-[(4-methylpiperazin-1-yl)-pyridin-2-ylme thyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl ]acetamide
  • MW: 384.538 | Formula: C21H28N4OS
  • H donors: 1 H acceptors: 2 LogP: 2.65 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1CCN(CC1)C(c1c(NC(=O)C)sc2c1CCCC2)c1ccccn1
  • InChi: 1S/C21H28N4OS/c1-15(26)23-21-19(16-7-3-4-9-18(16)27-21)20(17-8-5-6-10-22-17)25-13-11-24(2)12-14-25/h5-6,8,10,20H,3-4,7,9,11-14H2,1-2H3,(H,23,26)
  • InChiKey: MSDGNMMYVMSQEX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[3-[(4-methylpiperazin-1-yl)-(2-pyridyl)methyl]-4,5,6,7-tetrahydrobenzothiophen-2-yl]acetamide
  • N-[3-[(4-methyl-1-piperazinyl)-(2-pyridyl)methyl]-4,5,6,7-tetrahydrobenzothiophen-2-yl]acetamide
  • N-[3-[(4-methylpiperazin-1-yl)-pyridin-2-yl-methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]ethanamide
  • IFLab2_000135
  • IDI1_019161
  • EU-0080734
  • IDI1_010771
  • T5250498
  • MLS000517343
  • SMR000343420
  • IFLab1_005368

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens huntingtin Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Brugia malayi hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
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
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0011 0.007 1
Giardia lamblia 20S proteasome alpha subunit 5 0.0005 0 0.5
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0011 0.007 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0011 0.007 1
Trypanosoma brucei proteasome alpha 7 subunit, putative 0.0005 0 0.5
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0011 0.007 1
Echinococcus granulosus multidrug resistance protein 1 0.0011 0.007 1
Echinococcus granulosus multidrug resistance protein 1 0.0008 0.0029 0.4132
Trypanosoma cruzi 20S proteasome subunit 0.0005 0 0.5
Entamoeba histolytica P-glycoprotein-5 0.0011 0.007 1
Mycobacterium tuberculosis Probable transmembrane multidrug efflux pump 0.0011 0.007 0.007
Trypanosoma brucei proteasome alpha 2 subunit, putative 0.0005 0 0.5
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.0011 0.007 1
Giardia lamblia Proteasome subunit beta type 2 0.0005 0 0.5
Entamoeba histolytica P-glycoprotein-2 0.0011 0.007 1
Entamoeba histolytica P-glyco protein 6, putative 0.0011 0.007 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0011 0.007 1
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0005 0 0.5
Trypanosoma cruzi proteasome beta 2 subunit, putative 0.0005 0 0.5
Onchocerca volvulus Huntingtin homolog 0.0148 0.1763 1
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0011 0.007 1
Trypanosoma cruzi proteasome beta-1 subunit, putative 0.0005 0 0.5
Onchocerca volvulus Huntingtin homolog 0.0148 0.1763 1
Giardia lamblia Proteasome subunit beta type 3 0.0005 0 0.5
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0011 0.007 1
Giardia lamblia Proteasome subunit beta type 4 precursor 0.0005 0 0.5
Echinococcus multilocularis multidrug resistance protein 1 0.0011 0.007 1
Trypanosoma cruzi proteasome alpha 7 subunit, putative 0.0005 0 0.5
Trypanosoma cruzi proteasome alpha 2 subunit, putative 0.0005 0 0.5
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0011 0.007 1
Trypanosoma cruzi hslVU complex proteolytic subunit, threonine peptidase, Clan T(1), family T1B 0.0005 0 0.5
Trypanosoma cruzi proteasome alpha 3 subunit, putative 0.0005 0 0.5
Trypanosoma cruzi proteasome subunit beta type-2, putative 0.0005 0 0.5
Trypanosoma cruzi proteasome alpha 2 subunit, putative 0.0005 0 0.5
Entamoeba histolytica P-glycoprotein-2, putative 0.0011 0.007 1
Trypanosoma brucei ATP-dependent protease subunit HslV 0.0005 0 0.5
Echinococcus granulosus multidrug resistance protein 1 0.0011 0.007 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0011 0.007 1
Trypanosoma cruzi proteasome subunit alpha type-5, putative 0.0005 0 0.5
Trypanosoma cruzi proteasome alpha 7 subunit, putative 0.0005 0 0.5
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0008 0.0029 0.4132
Loa Loa (eye worm) hypothetical protein 0.0011 0.007 0.0398
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0011 0.007 1
Giardia lamblia 20S proteasome alpha subunit 1 0.0005 0 0.5
Trypanosoma brucei proteasome subunit alpha type-5, putative 0.0005 0 0.5
Entamoeba histolytica P-glycoprotein-2 0.0011 0.007 1
Giardia lamblia 20S proteasome alpha subunit 6 0.0005 0 0.5
Leishmania major ATP-binding cassette protein subfamily B, member 2, putative 0.0011 0.007 1
Echinococcus granulosus multidrug resistance protein 1 0.0008 0.0029 0.4132
Trypanosoma brucei proteasome beta 2 subunit, putative 0.0005 0 0.5
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0011 0.007 1
Giardia lamblia Proteasome subunit beta type 5 precursor 0.0005 0 0.5
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0011 0.007 1
Trypanosoma cruzi proteasome alpha 1 subunit, putative 0.0005 0 0.5
Plasmodium vivax multidrug resistance protein 1, putative 0.0011 0.007 1
Loa Loa (eye worm) ATP-binding cassette sub-family B member 2 0.0011 0.007 0.0398
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0011 0.007 1
Wolbachia endosymbiont of Brugia malayi ATP-dependent protease peptidase subunit 0.0005 0 0.5
Schistosoma mansoni smdr2 0.0011 0.007 1
Trichomonas vaginalis abcb9, putative 0.0011 0.007 1
Schistosoma mansoni multidrug resistance protein 0.0011 0.007 1
Schistosoma mansoni multidrug resistance protein 0.0011 0.007 1
Loa Loa (eye worm) hypothetical protein 0.0148 0.1763 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0011 0.007 1
Loa Loa (eye worm) multidrug resistance protein 3 0.0011 0.007 0.0398
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0011 0.007 1
Brugia malayi multidrug resistance protein 3 0.0011 0.007 0.0398
Loa Loa (eye worm) hypothetical protein 0.0011 0.0069 0.039
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0011 0.007 1
Trypanosoma brucei proteasome beta 6 subunit 0.0005 0 0.5
Trypanosoma cruzi proteasome alpha 7 subunit, putative 0.0005 0 0.5
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0011 0.007 1
Leishmania major p-glycoprotein 0.0011 0.007 1
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0011 0.007 1
Trichomonas vaginalis ABC transporter, half transporter, putative 0.0011 0.007 1
Trypanosoma brucei proteasome subunit beta type-5, putative 0.0005 0 0.5
Entamoeba histolytica P-glycoprotein-1 0.0011 0.007 1
Entamoeba histolytica P-glycoprotein 5, putative 0.0011 0.007 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0011 0.007 1
Trypanosoma cruzi proteasome subunit alpha type-5, putative 0.0005 0 0.5
Echinococcus granulosus multidrug resistance protein 1 0.0011 0.007 1
Trypanosoma brucei proteasome alpha 7 subunit 0.0005 0 0.5
Trypanosoma brucei Proteasome subunit A N-terminal signature/Proteasome subunit, putative 0.0005 0 0.5
Chlamydia trachomatis ABC transporter ATP binding protein/permease 0.0011 0.007 0.5
Mycobacterium tuberculosis Proteasome alpha subunit PrcA; assembles with beta subunit PrcB. 0.0814 1 1
Trypanosoma brucei proteasome subunit beta type-2, putative 0.0005 0 0.5
Trypanosoma cruzi proteasome subunit alpha type-1, putative 0.0005 0 0.5
Trypanosoma brucei proteasome beta 3 subunit, putative 0.0005 0 0.5
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0011 0.007 1
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0005 0 0.5
Trypanosoma cruzi proteasome alpha 7 subunit, putative 0.0005 0 0.5
Giardia lamblia Proteasome subunit beta type 1 0.0005 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0148 0.1763 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0011 0.007 1
Trypanosoma cruzi ATP-dependent protease subunit HslV, putative 0.0005 0 0.5
Trypanosoma brucei proteasome beta 7 subunit 0.0005 0 0.5
Giardia lamblia 20S proteasome alpha subunit 3 0.0005 0 0.5
Mycobacterium ulcerans proteasome PrcA 0.0814 1 1
Trypanosoma cruzi proteasome beta 7 subunit, putative 0.0005 0 0.5
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0011 0.007 1
Trypanosoma brucei proteasome alpha 1 subunit, putative 0.0005 0 0.5
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0011 0.007 1
Trypanosoma cruzi proteasome beta 3 subunit, putative 0.0005 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0011 0.007 0.0398
Trichomonas vaginalis abcb9, putative 0.0011 0.007 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0011 0.007 1
Trypanosoma cruzi proteasome alpha 1 subunit, putative 0.0005 0 0.5
Onchocerca volvulus 0.0011 0.007 0.0398
Trypanosoma cruzi proteasome beta-1 subunit, putative 0.0005 0 0.5
Trichomonas vaginalis ABC transporter, putative 0.0011 0.007 1
Trichomonas vaginalis ABC transporter, putative 0.0011 0.007 1
Echinococcus multilocularis multidrug resistance protein 1 0.0008 0.0029 0.4132
Giardia lamblia Proteasome subunit beta type 9 precursor 0.0005 0 0.5
Echinococcus multilocularis ATP binding cassette sub family B 0.0011 0.0069 0.9788
Giardia lamblia Proteasome subunit beta type 7 precursor 0.0005 0 0.5
Brugia malayi hypothetical protein 0.0148 0.1763 1
Giardia lamblia 20S proteasome alpha subunit 7 0.0005 0 0.5
Trichomonas vaginalis taga, putative 0.0011 0.007 1
Trypanosoma cruzi proteasome beta 6 subunit, putative 0.0005 0 0.5
Trypanosoma cruzi proteasome beta 3 subunit, putative 0.0005 0 0.5
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0011 0.007 1
Trichomonas vaginalis ABC transporter, putative 0.0011 0.007 1
Trichomonas vaginalis abcb9, putative 0.0011 0.007 1
Trypanosoma brucei proteasome beta-1 subunit, putative 0.0005 0 0.5
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0011 0.007 1
Schistosoma mansoni multidrug resistance protein 0.0011 0.007 1
Giardia lamblia 20S proteasome alpha subunit 4 0.0005 0 0.5
Trypanosoma cruzi proteasome alpha 3 subunit, putative 0.0005 0 0.5
Echinococcus granulosus 5'partial|ATP binding cassette sub family B 0.0011 0.0069 0.9788
Trichomonas vaginalis ABC transporter, half transporter, putative 0.0011 0.007 1
Trichomonas vaginalis ABC transporter, putative 0.0011 0.007 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0011 0.007 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0011 0.007 1
Toxoplasma gondii ATP-binding cassette transporter ABC.B1 0.0011 0.007 1
Trypanosoma brucei proteasome alpha 3 subunit, putative 0.0005 0 0.5
Giardia lamblia 20S proteasome alpha subunit 2 0.0005 0 0.5
Brugia malayi ABC transporter family protein 0.0011 0.007 0.0398
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0011 0.007 1
Trypanosoma cruzi proteasome beta 6 subunit, putative 0.0005 0 0.5
Plasmodium falciparum multidrug resistance protein 1 0.0011 0.007 1
Echinococcus multilocularis multidrug resistance protein 1 0.0011 0.007 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.0418 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ] ChEMBL. No reference
Potency (functional) 89.1251 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

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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