Detailed information for compound 1203882

Basic information

Technical information
  • TDR Targets ID: 1203882
  • Name: N-methyl-2-[[4-(4-methylpiperidin-1-yl)sulfon ylbenzoyl]amino]-5,6-dihydro-4H-cyclopenta[d] thiophene-3-carboxamide
  • MW: 461.597 | Formula: C22H27N3O4S2
  • H donors: 2 H acceptors: 4 LogP: 3.72 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CNC(=O)c1c(NC(=O)c2ccc(cc2)S(=O)(=O)N2CCC(CC2)C)sc2c1CCC2
  • InChi: 1S/C22H27N3O4S2/c1-14-10-12-25(13-11-14)31(28,29)16-8-6-15(7-9-16)20(26)24-22-19(21(27)23-2)17-4-3-5-18(17)30-22/h6-9,14H,3-5,10-13H2,1-2H3,(H,23,27)(H,24,26)
  • InChiKey: ZRBSEAKPKFHXNL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-methyl-2-[[4-[(4-methyl-1-piperidyl)sulfonyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[d]thiophene-3-carboxamide
  • N-methyl-2-[[[4-[(4-methyl-1-piperidinyl)sulfonyl]phenyl]-oxomethyl]amino]-5,6-dihydro-4H-cyclopenta[d]thiophene-3-carboxamide
  • N-methyl-2-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbonylamino]-5,6-dihydro-4H-cyclopenta[d]thiophene-3-carboxamide
  • G839-0078
  • NCGC00135033-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens parathyroid hormone 1 receptor Starlite/ChEMBL No references
Equus caballus Ferritin light chain Starlite/ChEMBL No references
Homo sapiens peptidylprolyl cis/trans isomerase, NIMA-interacting 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Toxoplasma gondii peptidylprolyl isomerase Get druggable targets OG5_128367 All targets in OG5_128367
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Leishmania mexicana peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Leishmania major peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Leishmania donovani peptidyl-prolyl cis-trans isomerase/rotamase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase Get druggable targets OG5_128367 All targets in OG5_128367
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_128367 All targets in OG5_128367
Leishmania infantum peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase/rotamase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Loa Loa (eye worm) Pin1-type peptidyl-prolyl cis-trans isomerase Get druggable targets OG5_128367 All targets in OG5_128367
Leishmania braziliensis peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Echinococcus multilocularis expressed protein Get druggable targets OG5_128367 All targets in OG5_128367
Theileria parva peptidyl-prolyl cis-trans isomerase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Echinococcus granulosus expressed protein Get druggable targets OG5_128367 All targets in OG5_128367
Schistosoma japonicum ko:K09578 peptidyl-prolyl cis-trans isomerase NIMA-interacting 1, putative Get druggable targets OG5_128367 All targets in OG5_128367
Candida albicans peptidylprolyl cis/trans isomerase isolated by functional complementation of S. cerevisiae ESS1 (YJR017C) which interacts with t Get druggable targets OG5_128367 All targets in OG5_128367
Trypanosoma congolense peptidyl-prolyl cis-trans isomerase/rotamase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Candida albicans peptidylprolyl cis/trans isomerase isolated by functional complementation of S. cerevisiae ESS1 (YJR017C) which interacts with t Get druggable targets OG5_128367 All targets in OG5_128367
Brugia malayi Pin1-type peptidyl-prolyl cis-trans isomerase, BmPin1 Get druggable targets OG5_128367 All targets in OG5_128367
Schistosoma japonicum ko:K04588 secretin receptor, putative Get druggable targets OG5_139196 All targets in OG5_139196
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase Get druggable targets OG5_128367 All targets in OG5_128367
Neospora caninum peptidyl-prolyl cis-trans isomerase NIMA- interacting 1, putative Get druggable targets OG5_128367 All targets in OG5_128367
Trypanosoma brucei gambiense peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Trichomonas vaginalis rotamase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Trichomonas vaginalis rotamase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Babesia bovis peptidyl-prolyl cis-trans isomerase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Schistosoma mansoni rotamase Get druggable targets OG5_128367 All targets in OG5_128367
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Leishmania major peptidyl-prolyl cis-trans isomerase, putative peptidylprolyl cis/trans isomerase, NIMA-interacting 1 163 aa 133 aa 27.8 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.1263 0.1263
Echinococcus granulosus expressed protein 0.004 0.5783 0.827
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.6992 0.6897
Schistosoma mansoni inositol monophosphatase 0.0037 0.511 0.6716
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0033 0.4284 0.5
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.1263 0.1807
Loa Loa (eye worm) hypothetical protein 0.0027 0.2981 0.2981
Echinococcus granulosus lamin dm0 0.0027 0.2981 0.4263
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase 0.0039 0.5581 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.6992 1
Echinococcus multilocularis lamin dm0 0.0027 0.2981 0.4263
Brugia malayi Latrophilin receptor protein 2 0.0019 0.1263 0.0988
Echinococcus multilocularis expressed protein 0.004 0.5783 0.827
Echinococcus multilocularis musashi 0.0027 0.2981 0.4263
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase/rotamase, putative 0.0039 0.5581 1
Echinococcus multilocularis lamin 0.0027 0.2981 0.4263
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 1 1
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase 0.0039 0.5581 1
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0033 0.4284 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.6992 0.6992
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.6992 1
Onchocerca volvulus 0.0027 0.2981 0.5
Schistosoma mansoni lamin 0.0027 0.2981 0.2998
Loa Loa (eye worm) Pin1-type peptidyl-prolyl cis-trans isomerase 0.004 0.5783 0.5783
Schistosoma mansoni hypothetical protein 0.0041 0.5956 0.8192
Echinococcus granulosus lamin 0.0027 0.2981 0.4263
Loa Loa (eye worm) intermediate filament protein 0.0027 0.2981 0.2981
Echinococcus multilocularis GPCR, family 2 0.0019 0.1263 0.1807
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.6992 1
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, putative 0.0039 0.5581 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.1263 0.1807
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.6992 1
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0037 0.511 0.5
Schistosoma mansoni intermediate filament proteins 0.0027 0.2981 0.2998
Brugia malayi Inositol-1 0.0037 0.511 0.4956
Schistosoma mansoni rotamase 0.004 0.5783 0.7889
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0015 0.0306 0.0306
Leishmania major peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative 0.0039 0.5581 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.6992 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.6992 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.2876 0.2876
Trichomonas vaginalis conserved hypothetical protein 0.004 0.5783 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.1263 0.1263
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.2981 0.2759
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.2981 0.2981
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.1263 0.0988
Schistosoma mansoni inositol monophosphatase 0.0037 0.511 0.6716
Onchocerca volvulus 0.0027 0.2981 0.5
Brugia malayi Pin1-type peptidyl-prolyl cis-trans isomerase, BmPin1 0.004 0.5783 0.565
Trichomonas vaginalis rotamase, putative 0.0039 0.5581 0.7
Echinococcus granulosus inositol monophosphatase 1 0.0037 0.511 0.7309
Loa Loa (eye worm) hypothetical protein 0.006 1 1
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.5956 0.5829
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0037 0.511 0.5
Trichomonas vaginalis rotamase, putative 0.004 0.5783 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 1 1
Toxoplasma gondii peptidylprolyl isomerase 0.0039 0.5581 1
Echinococcus granulosus GPCR family 2 0.0019 0.1263 0.1807
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.1263 0.1807
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.6992 1
Schistosoma mansoni lamin 0.0027 0.2981 0.2998
Echinococcus granulosus intermediate filament protein 0.0027 0.2981 0.4263
Echinococcus multilocularis inositol monophosphatase 1 0.0037 0.511 0.7309
Brugia malayi intermediate filament protein 0.0027 0.2981 0.2759
Loa Loa (eye worm) hypothetical protein 0.0041 0.5956 0.5956
Loa Loa (eye worm) inositol-1 0.0037 0.511 0.511
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.1263 0.1807

Activities

Activity type Activity value Assay description Source Reference
Potency (binding) = 8.9125 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 15.8489 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) 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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