Detailed information for compound 1415345

Basic information

Technical information
  • TDR Targets ID: 1415345
  • Name: N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-(2-oxopy rrolidin-1-yl)benzamide
  • MW: 302.352 | Formula: C14H14N4O2S
  • H donors: 1 H acceptors: 4 LogP: 1.36 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1CCCN1c1ccc(cc1)C(=O)Nc1nnc(s1)C
  • InChi: 1S/C14H14N4O2S/c1-9-16-17-14(21-9)15-13(20)10-4-6-11(7-5-10)18-8-2-3-12(18)19/h4-7H,2-3,8H2,1H3,(H,15,17,20)
  • InChiKey: NWOFSKHWRFYGSD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-(2-oxo-1-pyrrolidinyl)benzamide
  • 4-(2-ketopyrrolidin-1-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens Niemann-Pick disease, type C1 Starlite/ChEMBL No references
Homo sapiens bromodomain adjacent to zinc finger domain, 2B Starlite/ChEMBL No references
Homo sapiens RAB9A, member RAS oncogene family Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Brugia malayi Niemann-Pick C1 protein precursor Get druggable targets OG5_128206 All targets in OG5_128206
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma japonicum ko:K07003 Niemann Pick type C1, putative Get druggable targets OG5_128206 All targets in OG5_128206
Brugia malayi Bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Niemann-Pick C1 protein precursor, putative Get druggable targets OG5_128206 All targets in OG5_128206
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Cleft lip and palate transmembrane protein 1-like protein, putative Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus granulosus expressed conserved protein Get druggable targets OG5_128206 All targets in OG5_128206
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Conserved hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus multilocularis Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma japonicum expressed protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma japonicum hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Entamoeba histolytica Niemann-Pick C1 protein, putative Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma mansoni bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Niemann-Pick C1 protein precursor, putative Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Echinococcus granulosus Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma japonicum ko:K01549 ATP synthase [EC3.6.3.14], putative Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus multilocularis Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Candida albicans potential membrane protein similar to S. cerevisiae NCR1 (YPL006W) and human NPC1 late endosomal protein involved in sterol home Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus granulosus Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma mansoni niemann-pick C1 (NPC1) Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus granulosus bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus multilocularis expressed conserved protein Get druggable targets OG5_128206 All targets in OG5_128206
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum ras-related protein Rab-5B RAB9A, member RAS oncogene family 201 aa 165 aa 30.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus expressed conserved protein 0.0112 0.0909 0.5919
Echinococcus multilocularis sterol regulatory element binding protein 0.0051 0.0274 0.025
Loa Loa (eye worm) hypothetical protein 0.0062 0.0394 0.3999
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0194 0.017
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0027 0.0024 0.0241
Echinococcus multilocularis protein dispatched 1 0.0058 0.0349 0.0326
Loa Loa (eye worm) hypothetical protein 0.0051 0.0274 0.2778
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.0494 0.0471
Loa Loa (eye worm) hypothetical protein 0.0052 0.0279 0.2829
Loa Loa (eye worm) hypothetical protein 0.0049 0.0254 0.2583
Loa Loa (eye worm) hypothetical protein 0.0046 0.0224 0.2279
Brugia malayi hypothetical protein 0.0043 0.0194 0.1505
Schistosoma mansoni hypothetical protein 0.0049 0.0254 0.2532
Schistosoma mansoni bromodomain containing protein 0.0076 0.054 0.5375
Schistosoma mansoni hypothetical protein 0.0049 0.0254 0.2532
Brugia malayi Niemann-Pick C1 protein precursor 0.0119 0.0985 1
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0051 0.0274 0.2778
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0194 0.1934
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.0194 0.1133
Echinococcus multilocularis Niemann Pick C1 protein 0.0119 0.0985 0.0963
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0072 0.0494 0.3145
Schistosoma mansoni hypothetical protein 0.0049 0.0254 0.2532
Echinococcus granulosus sterol regulatory element binding protein 0.0051 0.0274 0.1668
Brugia malayi Bromodomain containing protein 0.0046 0.0224 0.1821
Echinococcus multilocularis protein patched 0.0051 0.0274 0.025
Schistosoma mansoni hypothetical protein 0.0049 0.0254 0.2532
Toxoplasma gondii 1,3-beta-glucan synthase component protein 0.063 0.6339 0.5
Brugia malayi Bromodomain containing protein 0.0091 0.0688 0.6811
Echinococcus granulosus Niemann Pick C1 protein 0.0119 0.0985 0.6424
Echinococcus granulosus Protein patched homolog 1 0.0051 0.0274 0.1668
Trichomonas vaginalis conserved hypothetical protein 0.0051 0.0274 0.5
Echinococcus granulosus Niemann Pick C1 protein 0.017 0.1519 1
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0121 0.1004 1
Echinococcus multilocularis Niemann Pick C1 protein 0.017 0.1519 0.1499
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0119 0.0985 1
Loa Loa (eye worm) hypothetical protein 0.0119 0.0985 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.0194 0.017
Schistosoma mansoni patched 1 0.0051 0.0274 0.2724
Schistosoma mansoni hypothetical protein 0.0043 0.0194 0.1934
Loa Loa (eye worm) hypothetical protein 0.0085 0.0634 0.6437
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0194 0.1137
Brugia malayi CHE-14 protein 0.0051 0.0274 0.2358
Echinococcus multilocularis expressed conserved protein 0.0112 0.0909 0.0887

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.7943 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) = 2.2387 um PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.6169 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) 3.2944 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) = 3.5481 um PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.6626 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 8.1961 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 23.9341 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) 28.1838 uM PUBCHEM_BIOASSAY: qHTS assay for re-activators of p53 using a Luc reporter. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504709] ChEMBL. No reference
Potency (functional) 29.081 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that induce genotoxicity in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493106, AID493143] 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

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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