Detailed information for compound 1451245

Basic information

Technical information
  • TDR Targets ID: 1451245
  • Name: MLS001003875
  • MW: 349.405 | Formula: C16H19N3O4S
  • H donors: 2 H acceptors: 4 LogP: 2.73 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCNC(=O)NC(=O)COC(=O)CCCc1nc2c(s1)cccc2
  • InChi: 1S/C16H19N3O4S/c1-2-17-16(22)19-13(20)10-23-15(21)9-5-8-14-18-11-6-3-4-7-12(11)24-14/h3-4,6-7H,2,5,8-10H2,1H3,(H2,17,19,20,22)
  • InChiKey: PJGWLESQOVPUQI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • SMR000377634
  • ZINC02623051

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lamin A/C Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
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
Brugia malayi Calcitonin receptor-like protein seb-1 0.0058 0.7932 0.7932
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0018 0.0161 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0068 1 1
Onchocerca volvulus 0.0033 0.2986 0.5
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0018 0.0155 0.0155
Brugia malayi Latrophilin receptor protein 2 0.0018 0.0155 0.0155
Brugia malayi Isocitrate dehydrogenase 0.0018 0.0161 0.0161
Schistosoma mansoni tar DNA-binding protein 0.0068 1 1
Schistosoma mansoni tar DNA-binding protein 0.0068 1 1
Echinococcus granulosus tar DNA binding protein 0.0068 1 1
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0018 0.0161 0.5
Loa Loa (eye worm) hypothetical protein 0.0033 0.2986 0.2986
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0018 0.0161 0.5
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0018 0.0161 0.0006
Echinococcus granulosus lamin dm0 0.0033 0.2986 0.2876
Brugia malayi intermediate filament protein 0.0033 0.2986 0.2986
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0018 0.0161 0.0006
Echinococcus multilocularis tar DNA binding protein 0.0068 1 1
Echinococcus multilocularis lamin 0.0033 0.2986 0.2876
Schistosoma mansoni lamin 0.0033 0.2986 0.2876
Loa Loa (eye worm) TAR-binding protein 0.0068 1 1
Schistosoma mansoni hypothetical protein 0.0039 0.4332 0.4243
Loa Loa (eye worm) intermediate filament protein 0.0033 0.2986 0.2986
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.2986 0.2986
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0018 0.0161 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0068 1 1
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0018 0.0161 0.5
Loa Loa (eye worm) hypothetical protein 0.0058 0.7932 0.7932
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0018 0.0161 0.0006
Loa Loa (eye worm) latrophilin receptor protein 2 0.0018 0.0155 0.0155
Schistosoma mansoni lamin 0.0033 0.2986 0.2876
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0018 0.0161 0.5
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.2986 0.2986
Loa Loa (eye worm) isocitrate dehydrogenase 0.0018 0.0161 0.0161
Brugia malayi TAR-binding protein 0.0068 1 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.4332 0.4332
Loa Loa (eye worm) hypothetical protein 0.0032 0.2868 0.2868
Echinococcus multilocularis isocitrate dehydrogenase 0.0018 0.0161 0.0006
Schistosoma mansoni intermediate filament proteins 0.0033 0.2986 0.2876
Schistosoma mansoni tar DNA-binding protein 0.0068 1 1
Echinococcus granulosus lamin 0.0033 0.2986 0.2876
Echinococcus multilocularis lamin dm0 0.0033 0.2986 0.2876
Onchocerca volvulus 0.0033 0.2986 0.5
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0018 0.0161 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0018 0.0161 0.0006
Schistosoma mansoni tar DNA-binding protein 0.0068 1 1
Toxoplasma gondii isocitrate dehydrogenase 0.0018 0.0161 0.5
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0018 0.0161 0.5
Loa Loa (eye worm) hypothetical protein 0.0018 0.0155 0.0155
Loa Loa (eye worm) RNA binding protein 0.0068 1 1
Schistosoma mansoni tar DNA-binding protein 0.0068 1 1
Brugia malayi isocitrate dehydrogenase 0.0018 0.0161 0.0161
Brugia malayi latrophilin 2 splice variant baaae 0.0039 0.4332 0.4332
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0018 0.0161 0.0006
Toxoplasma gondii isocitrate dehydrogenase 0.0018 0.0161 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0018 0.0161 0.0006
Echinococcus granulosus intermediate filament protein 0.0033 0.2986 0.2876
Echinococcus multilocularis musashi 0.0033 0.2986 0.2876
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0058 0.7932 0.7932
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0058 0.7932 0.7932

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.631 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) = 56.2341 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) 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) 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.

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