Detailed information for compound 1440939

Basic information

Technical information
  • TDR Targets ID: 1440939
  • Name: SMR000376969
  • MW: 279.358 | Formula: C13H17N3O2S
  • H donors: 1 H acceptors: 3 LogP: 2.97 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NC(C(C)C)C)COc1ncnc2c1ccs2
  • InChi: 1S/C13H17N3O2S/c1-8(2)9(3)16-11(17)6-18-12-10-4-5-19-13(10)15-7-14-12/h4-5,7-9H,6H2,1-3H3,(H,16,17)
  • InChiKey: HEDXTCLWZGQPLH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • T5296496
  • MLS000877950

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 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
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
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
Echinococcus granulosus triosephosphate isomerase 0.01 0.2575 0.5823
Mycobacterium tuberculosis Proteasome beta subunit PrcB; assembles with alpha subunit PrcA. 0.0147 0.4421 0.4401
Mycobacterium ulcerans proteasome PrcB 0.0147 0.4421 1
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0297 0.0672
Giardia lamblia Proteasome subunit beta type 5 precursor 0.0147 0.4421 1
Chlamydia trachomatis triosephosphate isomerase 0.01 0.2575 0.5
Brugia malayi Proteasome A-type and B-type family protein 0.0147 0.4421 0.5135
Toxoplasma gondii ABC1 family protein 0.0043 0.0297 0.0672
Plasmodium falciparum proteasome subunit beta type-5 0.0147 0.4421 1
Echinococcus granulosus proteasome prosome macropain 0.0147 0.4421 1
Plasmodium vivax triosephosphate isomerase, putative 0.01 0.2575 0.5823
Echinococcus multilocularis proteasome (prosome, macropain) 0.0147 0.4421 1
Schistosoma mansoni triosephosphate isomerase 0.01 0.2575 0.5823
Trypanosoma cruzi triosephosphate isomerase, putative 0.01 0.2575 0.5522
Trypanosoma brucei triosephosphate isomerase 0.01 0.2575 0.5522
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0297 0.0345
Trypanosoma brucei proteasome subunit beta type-5, putative 0.0147 0.4421 1
Onchocerca volvulus 0.0043 0.0297 0.0297
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0297 0.0672
Brugia malayi Pre-SET motif family protein 0.0251 0.8611 1
Trichomonas vaginalis triosephosphate isomerase, putative 0.01 0.2575 0.2347
Schistosoma mansoni triosephosphate isomerase 0.0041 0.0185 0.0419
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.8611 1
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0147 0.4421 0.5135
Loa Loa (eye worm) hypothetical protein 0.0043 0.0297 0.0345
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0297 0.0345
Toxoplasma gondii triose-phosphate isomerase TPI-I 0.01 0.2575 0.5823
Loa Loa (eye worm) beta-lactamase 0.0043 0.0297 0.0345
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.9669 1
Plasmodium vivax triosephosphate isomerase, putative 0.0041 0.0185 0.0419
Entamoeba histolytica proteasome subunit beta type 5 precursor, putative 0.0147 0.4421 1
Leishmania major triosephosphate isomerase 0.01 0.2575 0.5522
Loa Loa (eye worm) hypothetical protein 0.0043 0.0297 0.0345
Loa Loa (eye worm) triosephosphate isomerase 0.01 0.2575 0.299
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0147 0.4421 1
Brugia malayi beta-lactamase family protein 0.0043 0.0297 0.0345
Mycobacterium tuberculosis Probable triosephosphate isomerase Tpi (TIM) 0.01 0.2575 0.243
Treponema pallidum triosephosphate isomerase 0.01 0.2575 0.5
Mycobacterium ulcerans triosephosphate isomerase 0.01 0.2575 0.5522
Mycobacterium leprae Probable triosephosphate isomerase Tpi (TIM) 0.01 0.2575 0.5522
Loa Loa (eye worm) hypothetical protein 0.0043 0.0297 0.0345
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0297 0.0672
Brugia malayi beta-lactamase 0.0043 0.0297 0.0345
Onchocerca volvulus 0.0043 0.0297 0.0297
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0147 0.4421 1
Wolbachia endosymbiont of Brugia malayi triosephosphate isomerase 0.01 0.2575 0.5
Trichomonas vaginalis set domain proteins, putative 0.0286 1 1
Brugia malayi beta-lactamase family protein 0.0043 0.0297 0.0345
Onchocerca volvulus 0.0043 0.0297 0.0297
Leishmania major proteasome beta 5 subunit, putative 0.0147 0.4421 1
Brugia malayi triosephosphate isomerase 0.01 0.2575 0.299
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0297 0.0672
Toxoplasma gondii proteasome subunit beta type, putative 0.0147 0.4421 1
Plasmodium falciparum triosephosphate isomerase 0.01 0.2575 0.5641
Echinococcus multilocularis triosephosphate isomerase 0.01 0.2575 0.5823
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0147 0.4421 0.4251
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0297 0.0672
Loa Loa (eye worm) hypothetical protein 0.0043 0.0297 0.0345
Mycobacterium leprae proteasome (beta subunit) PrcB 0.0147 0.4421 1
Toxoplasma gondii triose-phosphate isomerase TPI-II 0.01 0.2575 0.5823
Plasmodium vivax proteasome subunit beta type-5, putative 0.0147 0.4421 1
Schistosoma mansoni proteasome catalytic subunit 3 (T01 family) 0.0147 0.4421 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0297 0.0345
Loa Loa (eye worm) hypothetical protein 0.0043 0.0297 0.0345
Trichomonas vaginalis triosephosphate isomerase, putative 0.01 0.2575 0.2347

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.2818 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) = 0.7079 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) 22.3872 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) 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

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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