Detailed information for compound 1451972

Basic information

Technical information
  • TDR Targets ID: 1451972
  • Name: 2-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-(thi ophen-2-ylmethyl)acetamide
  • MW: 323.437 | Formula: C13H17N5OS2
  • H donors: 1 H acceptors: 4 LogP: 2.14 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NCc1cccs1)CSc1nnnn1C1CCCC1
  • InChi: 1S/C13H17N5OS2/c19-12(14-8-11-6-3-7-20-11)9-21-13-15-16-17-18(13)10-4-1-2-5-10/h3,6-7,10H,1-2,4-5,8-9H2,(H,14,19)
  • InChiKey: GYJXCSCCYQWVJI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-(2-thienylmethyl)acetamide
  • 2-[(1-cyclopentyl-5-tetrazolyl)thio]-N-(2-thienylmethyl)acetamide
  • 2-[(1-cyclopentyltetrazol-5-yl)thio]-N-(2-thienylmethyl)acetamide
  • 2-[(1-cyclopentyl-1,2,3,4-tetrazol-5-yl)sulfanyl]-N-(thiophen-2-ylmethyl)ethanamide
  • 2-(1-Cyclopentyl-1H-tetrazol-5-ylsulfanyl)-N-thiophen-2-ylmethyl-acetamide
  • ASN 07870588
  • MLS000718407
  • SMR000290675
  • ZINC01238108

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific demethylase 4E Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei gambiense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Trypanosoma congolense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania donovani apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Wolbachia endosymbiont of Brugia malayi exonuclease III Get druggable targets OG5_126768 All targets in OG5_126768
Toxoplasma gondii exonuclease III APE Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Trypanosoma cruzi apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium berghei AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania braziliensis apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Theileria parva hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania infantum apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Neospora caninum hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K10772 AP endonuclease 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Giardia lamblia Endonuclease/Exonuclease/phosphatase Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania major apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10771 AP endonuclease 1, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium parvum conserved hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase Get druggable targets OG5_126768 All targets in OG5_126768
Treponema pallidum exodeoxyribonuclease (exoA) Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium yoelii putative AP endonuclease-related Get druggable targets OG5_126768 All targets in OG5_126768
Entamoeba histolytica exodeoxyribonuclease III, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0991 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0991 1 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0197 0.1832 0.1832
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0023 0.0039 0.0039
Loa Loa (eye worm) hypothetical protein 0.0109 0.0927 0.0927
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0373 0.0373
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0023 0.0039 0.5
Trichomonas vaginalis CAMK family protein kinase 0.049 0.4852 0.4832
Brugia malayi jmjC domain containing protein 0.0071 0.0536 0.0536
Schistosoma mansoni hypothetical protein 0.0197 0.1832 0.1832
Schistosoma mansoni tar DNA-binding protein 0.0736 0.7377 0.7377
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0071 0.0536 0.0536
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0197 0.1832 0.1832
Trypanosoma cruzi polo-like protein kinase, putative 0.0991 1 1
Toxoplasma gondii LsmAD domain-containing protein 0.0109 0.0927 1
Brugia malayi hypothetical protein 0.007 0.0529 0.0529
Plasmodium falciparum ataxin-2 like protein, putative 0.0109 0.0927 1
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0071 0.0536 0.0536
Echinococcus multilocularis GPCR, family 2 0.0197 0.1832 0.1832
Toxoplasma gondii exonuclease III APE 0.0023 0.0039 0.0419
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0991 1 1
Brugia malayi RNA recognition motif domain containing protein 0.0736 0.7377 0.7377
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0023 0.0039 0.5
Trypanosoma brucei PAB1-binding protein , putative 0.0109 0.0927 0.0927
Echinococcus multilocularis geminin 0.0205 0.1911 0.1911
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.0039 0.0419
Trypanosoma cruzi PAB1-binding protein , putative 0.0109 0.0927 0.0927
Schistosoma mansoni hypothetical protein 0.0197 0.1832 0.1832
Loa Loa (eye worm) hypothetical protein 0.0623 0.6212 0.6212
Schistosoma mansoni kinase 0.0504 0.4986 0.4986
Brugia malayi TAR-binding protein 0.0736 0.7377 0.7377
Onchocerca volvulus Serine\/threonine kinase homolog 0.0991 1 1
Echinococcus granulosus tar DNA binding protein 0.0736 0.7377 0.7377
Schistosoma mansoni tar DNA-binding protein 0.0736 0.7377 0.7377
Giardia lamblia Kinase, PLK 0.0991 1 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0109 0.0927 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0197 0.1832 0.1832
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0991 1 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0197 0.1832 0.1832
Brugia malayi latrophilin 2 splice variant baaae 0.0426 0.4185 0.4185
Schistosoma mansoni serine/threonine protein kinase 0.0991 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0373 0.0373
Echinococcus granulosus GPCR family 2 0.0197 0.1832 0.1832
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0023 0.0039 0.0039
Loa Loa (eye worm) jmjC domain-containing protein 0.0071 0.0536 0.0536
Echinococcus granulosus geminin 0.0205 0.1911 0.1911
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0049 0.0308 0.0308
Loa Loa (eye worm) latrophilin receptor protein 2 0.0197 0.1832 0.1832
Schistosoma mansoni tar DNA-binding protein 0.0736 0.7377 0.7377
Echinococcus multilocularis tar DNA binding protein 0.0736 0.7377 0.7377
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0373 0.0373
Schistosoma mansoni ap endonuclease 0.0023 0.0039 0.0039
Schistosoma mansoni tar DNA-binding protein 0.0736 0.7377 0.7377
Echinococcus multilocularis lysine specific demethylase 5A 0.0071 0.0536 0.0536
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0023 0.0039 0.0039
Brugia malayi Calcitonin receptor-like protein seb-1 0.0623 0.6212 0.6212
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.0039 0.0419
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0373 0.0373
Loa Loa (eye worm) hypothetical protein 0.0426 0.4185 0.4185
Brugia malayi jmjC domain containing protein 0.0071 0.0536 0.0536
Trichomonas vaginalis CAMK family protein kinase 0.0991 1 1
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0049 0.0308 0.0308
Plasmodium vivax ataxin-2 like protein, putative 0.0109 0.0927 1
Schistosoma mansoni hypothetical protein 0.0049 0.0308 0.0308
Entamoeba histolytica serine/threonine protein kinase, putative 0.0991 1 1
Brugia malayi Latrophilin receptor protein 2 0.0197 0.1832 0.1832
Schistosoma mansoni jumonji/arid domain-containing protein 0.0071 0.0536 0.0536
Schistosoma mansoni ap endonuclease 0.0023 0.0039 0.0039
Loa Loa (eye worm) RNA binding protein 0.0736 0.7377 0.7377
Schistosoma mansoni jumonji domain containing protein 0.0071 0.0536 0.0536
Trypanosoma brucei polo-like protein kinase 0.0991 1 1
Brugia malayi RNA binding protein 0.0736 0.7377 0.7377
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0197 0.1832 0.1832
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0.0039 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0373 0.0373
Trichomonas vaginalis CAMK family protein kinase 0.0991 1 1
Echinococcus granulosus lysine specific demethylase 5A 0.0071 0.0536 0.0536
Loa Loa (eye worm) hypothetical protein 0.0192 0.1782 0.1782
Schistosoma mansoni hypothetical protein 0.0205 0.1911 0.1911
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0736 0.7377 0.7377
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0373 0.0373
Trichomonas vaginalis CAMK family protein kinase 0.0991 1 1
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0023 0.0039 0.0039
Trypanosoma cruzi PAB1-binding protein , putative 0.0109 0.0927 0.0927
Brugia malayi hypothetical protein 0.0109 0.0927 0.0927
Schistosoma mansoni tar DNA-binding protein 0.0736 0.7377 0.7377
Schistosoma mansoni jumonji/arid domain-containing protein 0.0071 0.0536 0.0536
Trypanosoma cruzi polo-like protein kinase, putative 0.0991 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0991 1 1
Schistosoma mansoni hypothetical protein 0.0426 0.4185 0.4185
Brugia malayi N-terminal motif family protein 0.0192 0.1782 0.1782
Trichomonas vaginalis CAMK family protein kinase 0.0991 1 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0623 0.6212 0.6212
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0373 0.0373
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0373 0.0373
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0.0039 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0373 0.0373
Brugia malayi exodeoxyribonuclease III family protein 0.0023 0.0039 0.0039
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0023 0.0039 0.0039
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0623 0.6212 0.6212
Schistosoma mansoni hypothetical protein 0.0197 0.1832 0.1832
Schistosoma mansoni hypothetical protein 0.0205 0.1911 0.1911
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0991 1 1
Loa Loa (eye worm) hypothetical protein 0.0197 0.1832 0.1832
Schistosoma mansoni hypothetical protein 0.0197 0.1832 0.1832
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0023 0.0039 0.0039
Loa Loa (eye worm) TAR-binding protein 0.0736 0.7377 0.7377
Leishmania major hypothetical protein, conserved 0.0109 0.0927 0.0927
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0023 0.0039 0.0039
Trichomonas vaginalis CAMK family protein kinase 0.049 0.4852 0.4832
Trichomonas vaginalis CAMK family protein kinase 0.0991 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0178 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 0.1995 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.92 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1.9953 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) 6.5733 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) 11.2202 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 22.3872 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) = 31.6228 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) 100 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

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23
Homo sapiens 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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