Detailed information for compound 1285925

Basic information

Technical information
  • TDR Targets ID: 1285925
  • Name: N-[[4-(butanoylamino)phenyl]carbamothioyl]thi ophene-2-carboxamide
  • MW: 347.455 | Formula: C16H17N3O2S2
  • H donors: 3 H acceptors: 2 LogP: 3.54 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCC(=O)Nc1ccc(cc1)NC(=S)NC(=O)c1cccs1
  • InChi: 1S/C16H17N3O2S2/c1-2-4-14(20)17-11-6-8-12(9-7-11)18-16(22)19-15(21)13-5-3-10-23-13/h3,5-10H,2,4H2,1H3,(H,17,20)(H2,18,19,21,22)
  • InChiKey: AWEALIWNOKTYPF-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • N-[[[4-(1-oxobutylamino)phenyl]amino]-thioxomethyl]-2-thiophenecarboxamide
  • N-[(4-butyramidophenyl)thiocarbamoyl]thiophene-2-carboxamide
  • MLS000687099
  • SMR000284104
  • ZINC00331193
  • BAS 02722756
  • N-{4-[3-(Thiophene-2-carbonyl)-thioureido]-phenyl}-butyramide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens polo-like kinase 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
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Trypanosoma brucei gambiense polo-like protein kinase,protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Candida albicans protein serine/threonine kinase Get druggable targets OG5_127396 All targets in OG5_127396
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 infantum protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) PLK/PLK1 protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus multilocularis serine:threonine protein kinase PLK1 Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma congolense protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma japonicum ko:K06631 polo-like kinase 1, putative Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum Serine/threonine-protein kinase PLK1, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma cruzi polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Onchocerca volvulus Serine\/threonine kinase homolog Get druggable targets OG5_127396 All targets in OG5_127396
Brugia malayi serine/threonine-protein kinase plk-2 Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
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
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania braziliensis protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania major protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma cruzi polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma brucei polo-like protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
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
Entamoeba histolytica serine/threonine protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus granulosus serine:threonine protein kinase PLK1 Get druggable targets OG5_127396 All targets in OG5_127396
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Candida albicans protein serine/threonine kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Giardia lamblia Kinase, PLK Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania mexicana protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088

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 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
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
Trichomonas vaginalis alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative 0.007 0.3024 0.393
Schistosoma mansoni hypothetical protein 0.0019 0.0356 0.0356
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0143 0.6808 0.6808
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0114 0.5294 0.5294
Echinococcus granulosus histone acetyltransferase KAT2B 0.0139 0.6599 0.6599
Echinococcus granulosus Alpha N acetylgalactosaminidase 0.0106 0.4852 0.4852
Echinococcus multilocularis GPCR, family 2 0.0019 0.0356 0.0356
Brugia malayi acetyltransferase, GNAT family protein 0.0143 0.6808 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.0356 0.0522
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.007 0.3024 0.3024
Schistosoma mansoni hypothetical protein 0.0019 0.0356 0.0356
Echinococcus multilocularis Alpha N acetylgalactosaminidase 0.0106 0.4852 0.4852
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.5294 1
Entamoeba histolytica serine/threonine protein kinase, putative 0.0114 0.5294 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.2236 0.2236
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0143 0.6808 0.6808
Loa Loa (eye worm) acetyltransferase 0.0143 0.6808 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.0356 0.0356
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.2236 0.2236
Trichomonas vaginalis CAMK family protein kinase 0.0056 0.23 0.1995
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.5294 1
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.5294 1
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0106 0.4852 0.4852
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.0356 0.0356
Giardia lamblia Kinase, PLK 0.0114 0.5294 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.2494 0.3664
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0114 0.5294 0.5294
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.2236 0.2236
Schistosoma mansoni kinase 0.0058 0.2379 0.2379
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0042 0.1554 0.5
Loa Loa (eye worm) hypothetical protein 0.007 0.3024 0.4442
Onchocerca volvulus Serine\/threonine kinase homolog 0.0114 0.5294 1
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0114 0.5294 0.5
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0356 0.0522
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0356 0.0522
Loa Loa (eye worm) hypothetical protein 0.0041 0.1504 0.221
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0106 0.4852 0.4852
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.5294 1
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0015 0.0142 0.0142
Trichomonas vaginalis CAMK family protein kinase 0.0056 0.23 0.1995
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.0356 0.0356
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.2494 0.3664
Schistosoma mansoni hypothetical protein 0.0019 0.0356 0.0356
Schistosoma mansoni hypothetical protein 0.0041 0.1504 0.1504
Brugia malayi serine/threonine-protein kinase plk-2 0.0114 0.5294 0.7776
Loa Loa (eye worm) hypothetical protein 0.006 0.2494 0.3664
Trypanosoma brucei polo-like protein kinase 0.0114 0.5294 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.2494 0.3664
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.2236 0.3285
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0114 0.5294 0.7776
Plasmodium falciparum histone acetyltransferase GCN5 0.0039 0.1372 0.5
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.0356 0.0356
Trypanosoma cruzi polo-like protein kinase, putative 0.0114 0.5294 0.5
Trypanosoma cruzi polo-like protein kinase, putative 0.0114 0.5294 0.5
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0106 0.4852 0.4852
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.2236 0.2236
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0042 0.1554 0.2998
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.5294 1
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0106 0.4852 0.4852
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.2236 0.2236
Schistosoma mansoni serine/threonine protein kinase 0.0114 0.5294 0.5294
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0356 0.0522
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.5294 1
Toxoplasma gondii melibiase subfamily protein 0.0106 0.4852 1
Echinococcus multilocularis Glycoside hydrolase, family 27 0.0106 0.4852 0.4852
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.1504 0.221
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.2236 0.2236
Brugia malayi Melibiase family protein 0.007 0.3024 0.4442
Echinococcus granulosus GPCR family 2 0.0019 0.0356 0.0356
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0042 0.1554 0.2998
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.2236 0.3285
Echinococcus granulosus histone acetyltransferase KAT2B 0.0042 0.1554 0.1554
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.5294 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.2236 0.2236
Schistosoma mansoni hypothetical protein 0.0019 0.0356 0.0356
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.007 0.3024 0.3024

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.0787 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) = 2.8184 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.3078 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) 11.2202 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) 12.5893 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 15.003 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 28.1838 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) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ] ChEMBL. No reference
Potency (functional) 31.6228 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) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 89.1251 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) 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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