Detailed information for compound 1407337

Basic information

Technical information
  • TDR Targets ID: 1407337
  • Name: N-(4,5-dihydro-3H-pyrrol-2-yl)-1,3,4-thiadiaz ol-2-amine
  • MW: 168.22 | Formula: C6H8N4S
  • H donors: 1 H acceptors: 2 LogP: -0.15 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: C1CN=C(C1)Nc1nncs1
  • InChi: 1S/C6H8N4S/c1-2-5(7-3-1)9-6-10-8-4-11-6/h4H,1-3H2,(H,7,9,10)
  • InChiKey: VRUHBBHKEITNRU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-pyrrolin-2-yl-(1,3,4-thiadiazol-2-yl)amine
  • T5250108
  • SMR000153180
  • ZINC02659494
  • ZINC02659495
  • MLS000566058

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lysine (K)-specific demethylase 4A Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis Transcription factor, JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Plasmodium yoelii hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum JmjC domain-containing histone demethylation protein 3C, putative Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma mansoni jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Brugia malayi jmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum Probable JmjC domain-containing histone demethylation protein 3B, putative Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus Transcription factor JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) jmjC domain-containing protein Get druggable targets OG5_127917 All targets in OG5_127917
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni hypothetical protein 0.0035 0.0129 0.0404
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.0465 0.5
Loa Loa (eye worm) hypothetical protein 0.0056 0.098 0.2789
Giardia lamblia PHD finger protein 15 0.0035 0.0129 0.5
Mycobacterium ulcerans beta-lactamase 0.0043 0.0465 0.5
Onchocerca volvulus 0.0043 0.0465 1
Echinococcus multilocularis PHD finger protein rhinoceros 0.0035 0.0129 0.038
Loa Loa (eye worm) hypothetical protein 0.006 0.1152 0.3354
Loa Loa (eye worm) integrin alpha pat-2 0.011 0.318 1
Mycobacterium leprae conserved hypothetical protein 0.0043 0.0465 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.0465 0.1103
Echinococcus multilocularis jumonji domain containing protein 0.0049 0.069 0.2036
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0115 0.3388 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0465 0.1033
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.011 0.318 1
Brugia malayi Integrin alpha cytoplasmic region family protein 0.0054 0.0896 0.2355
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.011 0.318 1
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.011 0.318 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.0301 0.0564
Mycobacterium ulcerans lipase LipD 0.0043 0.0465 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.0465 0.1103
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.011 0.318 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0465 0.1103
Echinococcus multilocularis integrin alpha 3 0.0055 0.0926 0.2732
Loa Loa (eye worm) hypothetical protein 0.0054 0.0896 0.2516
Brugia malayi beta-lactamase 0.0043 0.0465 0.1033
Plasmodium vivax ubiquitin-conjugating enzyme E2 N, putative 0.011 0.318 1
Trypanosoma brucei ubiquitin-protein ligase, putative 0.011 0.318 1
Toxoplasma gondii ABC1 family protein 0.0043 0.0465 0.1103
Loa Loa (eye worm) hypothetical protein 0.0043 0.0465 0.1103
Echinococcus granulosus lysine specific demethylase 5A 0.0043 0.043 0.1269
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0465 0.1373
Echinococcus granulosus jumonji domain containing protein 0.0049 0.069 0.2036
Schistosoma mansoni ubiquitin conjugating enzyme 13 0.011 0.318 1
Brugia malayi beta-lactamase family protein 0.0043 0.0465 0.1033
Loa Loa (eye worm) jmjC domain-containing protein 0.0043 0.043 0.0988
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0465 0.1103
Brugia malayi Integrin alpha pat-2 precursor 0.0071 0.1605 0.4529
Plasmodium falciparum ubiquitin-conjugating enzyme E2 N, putative 0.011 0.318 1
Onchocerca volvulus 0.0043 0.0465 1
Brugia malayi ubiquitin conjugating enzyme protein 13 0.011 0.318 0.9361
Schistosoma mansoni jumonji/arid domain-containing protein 0.0043 0.043 0.1352
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0465 0.1463
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0035 0.0129 0.0404
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0115 0.3388 1
Echinococcus granulosus peregrin 0.0035 0.0129 0.038
Mycobacterium ulcerans hypothetical protein 0.0043 0.0465 0.5
Echinococcus granulosus ubiquitin conjugating enzyme E2 N 0.011 0.318 0.9386
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0465 0.1463
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.011 0.318 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0465 0.1103
Brugia malayi jmjC domain containing protein 0.0115 0.3388 1
Entamoeba histolytica ubiquitin-conjugating enzyme family protein 0.011 0.318 0.5
Loa Loa (eye worm) jmjC domain-containing protein 0.0073 0.1654 0.4999
Schistosoma mansoni jumonji/arid domain-containing protein 0.0043 0.043 0.1352
Brugia malayi beta-lactamase family protein 0.0043 0.0465 0.1033
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.011 0.318 1
Echinococcus multilocularis peregrin 0.0035 0.0129 0.038
Loa Loa (eye worm) hypothetical protein 0.0043 0.0465 0.1103
Echinococcus granulosus PHD finger protein rhinoceros 0.0035 0.0129 0.038
Onchocerca volvulus 0.0043 0.0465 1
Toxoplasma gondii ubiquitin-conjugating enzyme subfamily protein 0.011 0.318 1
Echinococcus granulosus integrin alpha 3 0.0055 0.0926 0.2732
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.0465 0.5
Loa Loa (eye worm) beta-lactamase 0.0043 0.0465 0.1103
Mycobacterium leprae Probable lipase LipE 0.0043 0.0465 0.5
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0465 0.1373
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0465 0.1103
Echinococcus multilocularis ubiquitin conjugating enzyme E2 N 0.011 0.318 0.9386
Leishmania major ubiquitin-conjugating enzyme e2, putative 0.011 0.318 1
Schistosoma mansoni jumonji domain containing protein 0.0092 0.2424 0.7622
Echinococcus multilocularis lysine specific demethylase 5A 0.0043 0.043 0.1269
Brugia malayi jmjC domain containing protein 0.0043 0.043 0.0925
Schistosoma mansoni integrin alpha 0.0071 0.1605 0.5046
Brugia malayi Ubiquitin conjugating enzyme protein 13 0.011 0.318 0.9361

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 5.0119 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 8.9125 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) = 89.1251 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 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

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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