Detailed information for compound 1489161

Basic information

Technical information
  • TDR Targets ID: 1489161
  • Name: (4-cyclohexylpiperazin-1-yl)-thiophen-2-ylmet hanone; oxalic acid
  • MW: 368.448 | Formula: C17H24N2O5S
  • H donors: 2 H acceptors: 5 LogP: 0.49 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1cccs1)N1CCN(CC1)C1CCCCC1.OC(=O)C(=O)O
  • InChi: 1S/C15H22N2OS.C2H2O4/c18-15(14-7-4-12-19-14)17-10-8-16(9-11-17)13-5-2-1-3-6-13;3-1(4)2(5)6/h4,7,12-13H,1-3,5-6,8-11H2;(H,3,4)(H,5,6)
  • InChiKey: MYAXGICICCJLFH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (4-cyclohexylpiperazin-1-yl)-(2-thienyl)methanone; oxalic acid
  • (4-cyclohexyl-1-piperazinyl)-(2-thienyl)methanone; oxalic acid
  • (4-cyclohexylpiperazin-1-yl)-thiophen-2-yl-methanone; ethanedioic acid
  • (4-Cyclohexyl-piperazin-1-yl)-thiophen-2-yl-methanone
  • MLS000070569
  • SMR000010469

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific demethylase 4A Starlite/ChEMBL No references
Homo sapiens chromobox homolog 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis Transcription factor, JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) heterochromatin protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma mansoni chromobox protein Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Theileria parva hypothetical protein Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus multilocularis jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma mansoni jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) jmjC domain-containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum JmjC domain-containing histone demethylation protein 3C, putative Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Onchocerca volvulus Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus granulosus Transcription factor JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129545 All targets in OG5_129545
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Brugia malayi jmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Plasmodium yoelii hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Schistosoma japonicum Chromobox protein homolog 5, putative Get druggable targets OG5_129545 All targets in OG5_129545
Onchocerca volvulus Heterochromatin protein 1 homolog Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma mansoni chromobox protein Get druggable targets OG5_129545 All targets in OG5_129545
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus granulosus chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Brugia malayi Heterochromatin protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum Probable JmjC domain-containing histone demethylation protein 3B, putative Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus multilocularis chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus granulosus jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
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
Entamoeba histolytica hypothetical protein 0.0014 0.0006 0.5
Echinococcus granulosus lysine specific demethylase 5A 0.0043 0.1065 0.2852
Echinococcus multilocularis peregrin 0.0035 0.0793 0.2124
Echinococcus multilocularis chromobox protein 1 0.0084 0.2589 0.6935
Brugia malayi PHD-finger family protein 0.0035 0.0793 0.0902
Entamoeba histolytica chromodomain-helicase-DNA-binding protein, putative 0.0014 0.0006 0.5
Echinococcus granulosus chromobox protein 1 0.0084 0.2589 0.6935
Entamoeba histolytica chromodomain-helicase-DNA-binding protein, putative 0.0014 0.0006 0.5
Echinococcus multilocularis jun protein 0.0089 0.2778 0.7443
Onchocerca volvulus 0.007 0.2075 0.207
Trichomonas vaginalis conserved hypothetical protein 0.0033 0.0726 0.0721
Schistosoma mansoni jumonji/arid domain-containing protein 0.0043 0.1065 0.3706
Loa Loa (eye worm) jmjC domain-containing protein 0.0073 0.2169 0.2486
Loa Loa (eye worm) hypothetical protein 0.0015 0.0066 0.0075
Brugia malayi SET domain containing protein 0.0015 0.0055 0.0056
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0015 0.0066 0.0176
Loa Loa (eye worm) helicase 0.0014 0.0006 0.0007
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.8726 1
Brugia malayi bZIP transcription factor family protein 0.0089 0.2778 0.3179
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0037 0.0846 0.084
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0115 0.3733 1
Echinococcus granulosus chromobox protein 1 0.0084 0.2589 0.6935
Echinococcus multilocularis Chromobox protein 3 0.0014 0.0006 0.0016
Brugia malayi Latrophilin receptor protein 2 0.0015 0.0066 0.0068
Schistosoma mansoni lamin 0.0028 0.0535 0.1853
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0089 0.2778 0.7443
Loa Loa (eye worm) hypothetical protein 0.0037 0.0858 0.0983
Loa Loa (eye worm) hypothetical protein 0.0028 0.0535 0.0614
Brugia malayi jmjC domain containing protein 0.0115 0.3733 0.4274
Onchocerca volvulus 0.005 0.1329 0.1324
Trichomonas vaginalis conserved hypothetical protein 0.0047 0.1232 0.1226
Schistosoma mansoni hypothetical protein 0.0035 0.0793 0.2754
Schistosoma mansoni hypothetical protein 0.0073 0.2164 0.7554
Trichomonas vaginalis chromobox protein, putative 0.0051 0.1363 0.1358
Brugia malayi Bromodomain containing protein 0.0035 0.0793 0.0902
Brugia malayi Pre-SET motif family protein 0.0251 0.8726 1
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0047 0.1232 0.1226
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0039 0.094 0.1078
Toxoplasma gondii PHD-finger domain-containing protein 0.0035 0.0793 0.9622
Loa Loa (eye worm) cytochrome P450 family protein 0.0052 0.1405 0.161
Schistosoma mansoni hypothetical protein 0.0054 0.1485 0.5177
Echinococcus granulosus GPCR family 2 0.0015 0.0066 0.0176
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0035 0.0793 0.2754
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0015 0.0066 0.0176
Loa Loa (eye worm) hypothetical protein 0.0033 0.0721 0.0827
Onchocerca volvulus Alhambra homolog 0.0035 0.0793 0.0787
Echinococcus multilocularis jumonji domain containing protein 0.0049 0.1299 0.348
Loa Loa (eye worm) latrophilin receptor protein 2 0.0015 0.0066 0.0075
Echinococcus multilocularis PHD finger protein rhinoceros 0.0035 0.0793 0.2124
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0824 0.2207
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0015 0.0066 0.0068
Trichomonas vaginalis chromobox protein, putative 0.0051 0.1363 0.1358
Schistosoma mansoni intermediate filament proteins 0.0028 0.0535 0.1853
Schistosoma mansoni hypothetical protein 0.0015 0.0066 0.0209
Loa Loa (eye worm) CHromoDomain protein family member 0.0014 0.0006 0.0007
Entamoeba histolytica hypothetical protein 0.0014 0.0006 0.5
Schistosoma mansoni hypothetical protein 0.0015 0.0066 0.0209
Echinococcus granulosus Chromo domain 0.0014 0.0006 0.0016
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0115 0.3733 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0037 0.0846 0.084
Onchocerca volvulus 0.0037 0.0858 0.0852
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0039 0.094 0.2519
Brugia malayi cytoplasmic intermediate filament protein 0.0015 0.0055 0.0056
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.0824 1
Trichomonas vaginalis chromobox protein, putative 0.0084 0.2589 0.2584
Plasmodium vivax SET domain protein, putative 0.0036 0.0824 1
Loa Loa (eye worm) hypothetical protein 0.0047 0.1232 0.1412
Loa Loa (eye worm) heterochromatin protein 1 0.0084 0.2589 0.2967
Echinococcus multilocularis chromobox protein 2 0.0014 0.0006 0.0016
Trichomonas vaginalis conserved hypothetical protein 0.0047 0.1232 0.1226
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0824 0.2862
Loa Loa (eye worm) hypothetical protein 0.0036 0.0824 0.0944
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.1286 0.1468
Trichomonas vaginalis chromobox protein, putative 0.0084 0.2589 0.2584
Loa Loa (eye worm) hypothetical protein 0.0014 0.0006 0.0007
Brugia malayi Heterochromatin protein 1 0.0084 0.2589 0.2962
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.1286 0.1468
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0039 0.094 0.2519
Trichomonas vaginalis set domain proteins, putative 0.0286 1 1
Echinococcus multilocularis Chromo domain 0.0014 0.0006 0.0016
Onchocerca volvulus 0.0014 0.0006 0.000000055456
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0824 0.2862
Echinococcus granulosus jumonji domain containing protein 0.0049 0.1299 0.348
Echinococcus multilocularis lamin dm0 0.0028 0.0535 0.1434
Giardia lamblia PHD finger protein 15 0.0035 0.0793 0.5
Echinococcus granulosus chromodomain helicase DNA binding protein 1 0.0014 0.0006 0.0016
Loa Loa (eye worm) hypothetical protein 0.0034 0.075 0.086
Loa Loa (eye worm) hypothetical protein 0.0014 0.0006 0.0007
Loa Loa (eye worm) jmjC domain-containing protein 0.0043 0.1065 0.122
Schistosoma mansoni lamin 0.0028 0.0535 0.1853
Schistosoma mansoni chromobox protein 0.0084 0.2589 0.904
Schistosoma mansoni jumonji domain containing protein 0.0092 0.2863 1
Loa Loa (eye worm) intermediate filament protein 0.0028 0.0535 0.0614
Brugia malayi chromobox protein homolog 3 0.0047 0.1232 0.1406
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.0824 0.2207
Schistosoma mansoni voltage-gated potassium channel 0.0043 0.1073 0.3733
Echinococcus granulosus peregrin 0.0035 0.0793 0.2124
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0051 0.1363 0.1358
Echinococcus granulosus chromobox protein 2 0.0014 0.0006 0.0016
Echinococcus multilocularis lamin 0.0028 0.0535 0.1434
Entamoeba histolytica chromodomain-helicase-DNA-binding protein, putative 0.0014 0.0006 0.5
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0036 0.0824 0.2207
Loa Loa (eye worm) hypothetical protein 0.0014 0.0006 0.0007
Echinococcus multilocularis lysine specific demethylase 5A 0.0043 0.1065 0.2852
Echinococcus multilocularis musashi 0.0028 0.0535 0.1434
Loa Loa (eye worm) hypothetical protein 0.006 0.1716 0.1967
Schistosoma mansoni chromobox protein 0.0084 0.2589 0.904
Loa Loa (eye worm) hypothetical protein 0.0014 0.0006 0.0007
Echinococcus granulosus lamin 0.0028 0.0535 0.1434
Schistosoma mansoni voltage-gated potassium channel 0.0043 0.1073 0.3733
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.005 0.1329 0.4631
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0035 0.0775 0.2076
Onchocerca volvulus 0.0028 0.0535 0.053
Loa Loa (eye worm) hypothetical protein 0.0014 0.0006 0.0007
Loa Loa (eye worm) PHD-finger family protein 0.0035 0.0793 0.0909
Brugia malayi Pre-SET motif family protein 0.0036 0.0824 0.0938
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0015 0.0055 0.0063
Echinococcus granulosus chromodomain helicase DNA binding protein 4 0.0014 0.0006 0.0016
Echinococcus multilocularis chromodomain helicase DNA binding protein 1 0.0014 0.0006 0.0016
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0028 0.0535 0.0614
Echinococcus multilocularis chromodomain helicase DNA binding protein 4 0.0014 0.0006 0.0016
Brugia malayi jmjC domain containing protein 0.0043 0.1065 0.1214
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0824 0.2862
Schistosoma mansoni jun-related protein 0.0073 0.2164 0.7554
Schistosoma mansoni hypothetical protein 0.0033 0.0721 0.2504
Echinococcus multilocularis chromobox protein 1 0.0084 0.2589 0.6935
Brugia malayi intermediate filament protein 0.0028 0.0535 0.0607
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0015 0.0066 0.0176
Brugia malayi Cytochrome P450 family protein 0.0052 0.1405 0.1604
Echinococcus granulosus lamin dm0 0.0028 0.0535 0.1434
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0039 0.094 0.1072
Plasmodium falciparum phd finger protein, putative 0.0035 0.0793 1
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0721 0.082
Echinococcus granulosus jun protein 0.0089 0.2778 0.7443
Echinococcus granulosus PHD finger protein rhinoceros 0.0035 0.0793 0.2124
Loa Loa (eye worm) hypothetical protein 0.0028 0.0516 0.0592
Plasmodium vivax hypothetical protein, conserved 0.0035 0.0793 0.9622
Loa Loa (eye worm) hypothetical protein 0.0049 0.1286 0.1474
Trichomonas vaginalis conserved hypothetical protein 0.0033 0.0726 0.0721
Loa Loa (eye worm) hypothetical protein 0.0087 0.2689 0.3081
Echinococcus multilocularis GPCR, family 2 0.0015 0.0066 0.0176
Onchocerca volvulus 0.0028 0.0535 0.053
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0089 0.2778 0.7443
Schistosoma mansoni hypothetical protein 0.0015 0.0066 0.0209
Schistosoma mansoni hypothetical protein 0.0015 0.0066 0.0209
Entamoeba histolytica hypothetical protein 0.0014 0.0006 0.5
Echinococcus granulosus intermediate filament protein 0.0028 0.0535 0.1434
Schistosoma mansoni jumonji/arid domain-containing protein 0.0043 0.1065 0.3706
Toxoplasma gondii PHD-finger domain-containing protein 0.0035 0.0793 0.9622
Loa Loa (eye worm) hypothetical protein 0.0035 0.0793 0.0909
Brugia malayi hypothetical protein 0.007 0.2075 0.2372
Loa Loa (eye worm) hypothetical protein 0.0014 0.0006 0.0007
Loa Loa (eye worm) hypothetical protein 0.0014 0.0006 0.0007
Brugia malayi Intermediate filament tail domain containing protein 0.0028 0.0535 0.0607
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.1286 0.1474
Echinococcus granulosus Chromobox protein 3 0.0014 0.0006 0.0016
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0015 0.0066 0.0176

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.1623 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 14.1254 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
Potency (functional) 19.9526 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] 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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