Detailed information for compound 1431467

Basic information

Technical information
  • TDR Targets ID: 1431467
  • Name: N-cyclohexyl-2-[4-(thiophene-2-carbonyl)piper azin-1-yl]acetamide hydrochloride
  • MW: 371.925 | Formula: C17H26ClN3O2S
  • H donors: 1 H acceptors: 2 LogP: 3.16 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NC1CCCCC1)CN1CCN(CC1)C(=O)c1cccs1.Cl
  • InChi: 1S/C17H25N3O2S.ClH/c21-16(18-14-5-2-1-3-6-14)13-19-8-10-20(11-9-19)17(22)15-7-4-12-23-15;/h4,7,12,14H,1-3,5-6,8-11,13H2,(H,18,21);1H
  • InChiKey: UTUAXGUEXMTMLF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-cyclohexyl-2-[4-[oxo-(2-thienyl)methyl]-1-piperazinyl]acetamide hydrochloride
  • N-cyclohexyl-2-[4-(2-thenoyl)piperazin-1-yl]acetamide hydrochloride
  • N-cyclohexyl-2-(4-thiophen-2-ylcarbonylpiperazin-1-yl)ethanamide hydrochloride
  • N-Cyclohexyl-2-[4-(thiophene-2-carbonyl)-piperazin-1-yl]-acetamide
  • SMR000004785
  • MLS000075825

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens survival of motor neuron 2, centromeric Starlite/ChEMBL No references
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0215 0.1451 0.1451
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0215 0.1451 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.0307 0.5
Schistosoma mansoni neuroligin 3 (S09 family) 0.0215 0.1451 0.1451
Echinococcus multilocularis acetylcholinesterase 0.127 1 1
Echinococcus multilocularis para nitrobenzyl esterase 0.0215 0.1451 0.1451
Mycobacterium tuberculosis Carboxylesterase LipT 0.0215 0.1451 1
Loa Loa (eye worm) acetylcholinesterase 1 0.127 1 1
Echinococcus granulosus acetylcholinesterase 0.127 1 1
Trichomonas vaginalis spcc417.12 protein, putative 0.0215 0.1451 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.127 1 1
Onchocerca volvulus 0.0215 0.1451 1
Schistosoma mansoni hypothetical protein 0.0058 0.0185 0.0185
Echinococcus granulosus neuroligin 0.0215 0.1451 0.1451
Schistosoma mansoni acetylcholinesterase 0.0215 0.1451 0.1451
Loa Loa (eye worm) hypothetical protein 0.0215 0.1451 0.1451
Brugia malayi Carboxylesterase family protein 0.0215 0.1451 0.1451
Brugia malayi MH2 domain containing protein 0.0144 0.0881 0.0881
Echinococcus multilocularis BC026374 protein (S09 family) 0.0215 0.1451 0.1451
Echinococcus granulosus carboxylesterase 5A 0.127 1 1
Loa Loa (eye worm) hypothetical protein 0.0215 0.1451 0.1451
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0215 0.1451 0.1451
Onchocerca volvulus 0.0058 0.0185 0.1273
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.0307 0.5
Echinococcus multilocularis acetylcholinesterase 0.127 1 1
Onchocerca volvulus 0.0215 0.1451 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.0307 0.0307
Brugia malayi Carboxylesterase family protein 0.0215 0.1451 0.1451
Brugia malayi Carboxylesterase family protein 0.0215 0.1451 0.1451
Loa Loa (eye worm) hypothetical protein 0.0286 0.2026 0.2026
Schistosoma mansoni BC026374 protein (S09 family) 0.0215 0.1451 0.1451
Brugia malayi Carboxylesterase family protein 0.0215 0.1451 0.1451
Brugia malayi Carboxylesterase family protein 0.127 1 1
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0215 0.1451 0.5
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.0307 0.0307
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0215 0.1451 1
Onchocerca volvulus 0.0215 0.1451 1
Loa Loa (eye worm) hypothetical protein 0.0215 0.1451 0.1451
Echinococcus granulosus acetylcholinesterase 0.127 1 1
Loa Loa (eye worm) hypothetical protein 0.0215 0.1451 0.1451
Loa Loa (eye worm) hypothetical protein 0.127 1 1
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.0881 0.0881
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.2026 0.2026
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0215 0.1451 0.1451
Loa Loa (eye worm) carboxylesterase 0.127 1 1
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0058 0.0185 0.0185
Loa Loa (eye worm) carboxylesterase 0.0215 0.1451 0.1451
Mycobacterium ulcerans carboxylesterase, LipT 0.0215 0.1451 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.0881 0.0881
Onchocerca volvulus 0.0215 0.1451 1
Loa Loa (eye worm) hypothetical protein 0.0215 0.1451 0.1451
Schistosoma mansoni survival motor neuron protein 0.0058 0.0185 0.0185
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0215 0.1451 0.1451
Echinococcus granulosus para nitrobenzyl esterase 0.0215 0.1451 0.1451
Brugia malayi hypothetical protein 0.0286 0.2026 0.2026
Schistosoma mansoni gliotactin 0.0215 0.1451 0.1451
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0215 0.1451 0.1451
Loa Loa (eye worm) hypothetical protein 0.0215 0.1451 0.1451
Loa Loa (eye worm) hypothetical protein 0.127 1 1
Echinococcus multilocularis carboxylesterase 5A 0.127 1 1
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0215 0.1451 0.1451
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0307 0.0307
Onchocerca volvulus 0.0215 0.1451 1
Loa Loa (eye worm) carboxylesterase 0.0215 0.1451 0.1451
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0307 0.0307
Echinococcus granulosus BC026374 protein S09 family 0.0215 0.1451 0.1451
Brugia malayi hypothetical protein 0.0215 0.1451 0.1451
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.2026 0.2026
Echinococcus multilocularis neuroligin 0.0215 0.1451 0.1451

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.0447 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 0.0928 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) 6.3096 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) = 8.9125 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 89.1251 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] 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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