Detailed information for compound 1571549

Basic information

Technical information
  • TDR Targets ID: 1571549
  • Name: N-[5-[2-(di(propan-2-yl)amino)-2-oxoethyl]sul fanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carbo xamide
  • MW: 384.54 | Formula: C15H20N4O2S3
  • H donors: 1 H acceptors: 4 LogP: 3.52 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(N(C(=O)CSc1nnc(s1)NC(=O)c1cccs1)C(C)C)C
  • InChi: 1S/C15H20N4O2S3/c1-9(2)19(10(3)4)12(20)8-23-15-18-17-14(24-15)16-13(21)11-6-5-7-22-11/h5-7,9-10H,8H2,1-4H3,(H,16,17,21)
  • InChiKey: UYRACWRLUKTCEO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[5-[2-(diisopropylamino)-2-oxo-ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
  • N-[5-[[2-(diisopropylamino)-2-oxoethyl]thio]-1,3,4-thiadiazol-2-yl]-2-thiophenecarboxamide
  • N-[5-[[2-(diisopropylamino)-2-keto-ethyl]thio]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
  • N-[5-[2-(di(propan-2-yl)amino)-2-oxo-ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
  • ZINC04905228
  • SMR000119506
  • MLS000122030
  • ASN 06402082
  • Thiophene-2-carboxylic acid {5-[(diisopropylcarbamoyl)-methylsulfanyl]-[1,3,4]thiadiazol-2-yl}-amide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma congolense apurinic/apyrimidinic endonuclease, 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
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 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
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-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
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei apurinic/apyrimidinic endonuclease, 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
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
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Neospora caninum hypothetical protein 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
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 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
Loa Loa (eye worm) exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Treponema pallidum exodeoxyribonuclease (exoA) 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
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
Brugia malayi exodeoxyribonuclease III family protein 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
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Cryptosporidium parvum conserved hypothetical protein 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
Leishmania donovani apurinic/apyrimidinic endonuclease-redox protein 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
Plasmodium yoelii putative AP endonuclease-related 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
Entamoeba histolytica exodeoxyribonuclease III, putative Get druggable targets OG5_126768 All targets in OG5_126768
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
Giardia lamblia Endonuclease/Exonuclease/phosphatase Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), 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
Schistosoma japonicum ko:K10771 AP endonuclease 1, 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
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 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
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
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 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
Theileria parva hypothetical protein 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
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni alzheimer's disease beta-amyloid related 0.0218 0.3396 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.0023 0.0029
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.0255 0.4037 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0565 0.2448
Loa Loa (eye worm) hypothetical protein 0.0024 0.0023 0.0029
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0046 0.04 0.0514
Loa Loa (eye worm) hypothetical protein 0.0024 0.0023 0.0029
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0023 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0024 0.0023 0.0029
Echinococcus multilocularis geminin 0.0156 0.2307 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0023 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0024 0.0023 0.0029
Brugia malayi Blistered cuticle protein 3 0.0024 0.0023 0.0023
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0565 0.1663
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0255 0.4037 1
Schistosoma mansoni hypothetical protein 0.0156 0.2307 0.6794
Brugia malayi Animal haem peroxidase family protein 0.0024 0.0023 0.0023
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0255 0.4037 1
Loa Loa (eye worm) hypothetical protein 0.0031 0.0149 0.0191
Brugia malayi latrophilin 2 splice variant baaae 0.0031 0.0149 0.0149
Loa Loa (eye worm) hypothetical protein 0.0024 0.0023 0.0029
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0023 0 0.5
Brugia malayi Peroxidasin 0.0024 0.0023 0.0023
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0565 0.0724
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0565 0.2448
Brugia malayi Calcitonin receptor-like protein seb-1 0.0046 0.04 0.04
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0255 0.4037 1
Toxoplasma gondii exonuclease III APE 0.0023 0 0.5
Loa Loa (eye worm) animal heme peroxidase 0.0024 0.0023 0.0029
Brugia malayi Low molecular weight phosphotyrosine protein phosphatase containing protein 0.0255 0.4037 0.4037
Loa Loa (eye worm) hypothetical protein 0.0024 0.0023 0.0029
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0255 0.4037 1
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0255 0.4037 1
Brugia malayi Animal haem peroxidase family protein 0.0024 0.0023 0.0023
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0023 0 0.5
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.0255 0.4037 1
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0255 0.4037 1
Brugia malayi hypothetical protein 0.0024 0.0023 0.0023
Loa Loa (eye worm) hypothetical protein 0.0253 0.4006 0.5139
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0565 0.1663
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0046 0.04 0.04
Loa Loa (eye worm) animal heme peroxidase 0.0024 0.0023 0.0029
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0565 0.2448
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) 0.0255 0.4037 1
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.0255 0.4037 0.5179
Brugia malayi Animal haem peroxidase family protein 0.0024 0.0023 0.0023
Loa Loa (eye worm) hypothetical protein 0.0046 0.04 0.0514
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0565 0.0565
Loa Loa (eye worm) hypothetical protein 0.0024 0.0023 0.0029
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0 0.5
Schistosoma mansoni peroxidasin 0.0024 0.0023 0.0067
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0024 0.0023 0.0029
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0565 0.2448
Loa Loa (eye worm) animal heme peroxidase 0.0024 0.0023 0.0029
Loa Loa (eye worm) animal heme peroxidase 0.0024 0.0023 0.0029
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0255 0.4037 1
Echinococcus granulosus geminin 0.0156 0.2307 1
Echinococcus multilocularis peroxidasin 0.0024 0.0023 0.0099
Echinococcus granulosus peroxidasin 0.0024 0.0023 0.0099
Schistosoma mansoni hypothetical protein 0.0031 0.0149 0.0439
Loa Loa (eye worm) hypothetical protein 0.0472 0.7797 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.0023 0.0029
Loa Loa (eye worm) hypothetical protein 0.0024 0.0023 0.0029
Loa Loa (eye worm) hypothetical protein 0.0024 0.0023 0.0029
Loa Loa (eye worm) blistered cuticle protein 3 0.0024 0.0023 0.0029
Loa Loa (eye worm) hypothetical protein 0.0127 0.1803 0.2312
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0565 0.1663
Schistosoma mansoni hypothetical protein 0.0156 0.2307 0.6794
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0255 0.4037 1
Brugia malayi Animal haem peroxidase family protein 0.0024 0.0023 0.0023
Onchocerca volvulus 0.0255 0.4037 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.0023 0.0029
Brugia malayi Animal haem peroxidase family protein 0.0024 0.0023 0.0023
Loa Loa (eye worm) hypothetical protein 0.0024 0.0023 0.0029
Schistosoma mansoni peroxidasin 0.0024 0.0023 0.0067

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.8913 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) 1.122 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10.4179 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) 18.526 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 30.1313 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) 89.1251 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

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.