Detailed information for compound 1352327

Basic information

Technical information
  • TDR Targets ID: 1352327
  • Name: N-[[3-(butanoylamino)phenyl]carbamothioyl]-4- nitrobenzamide
  • MW: 386.425 | Formula: C18H18N4O4S
  • H donors: 3 H acceptors: 4 LogP: 3.35 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCC(=O)Nc1cccc(c1)NC(=S)NC(=O)c1ccc(cc1)[N+](=O)[O-]
  • InChi: 1S/C18H18N4O4S/c1-2-4-16(23)19-13-5-3-6-14(11-13)20-18(27)21-17(24)12-7-9-15(10-8-12)22(25)26/h3,5-11H,2,4H2,1H3,(H,19,23)(H2,20,21,24,27)
  • InChiKey: VLJQOOFPRXCDBD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[[3-(butanoylamino)phenyl]carbamothioyl]-4-nitro-benzamide
  • 4-nitro-N-[[[3-(1-oxobutylamino)phenyl]amino]-thioxomethyl]benzamide
  • N-[(3-butyramidophenyl)thiocarbamoyl]-4-nitro-benzamide
  • N-({[3-(butyrylamino)phenyl]amino}carbonothioyl)-4-nitrobenzamide
  • SMR000194709
  • Oprea1_559989
  • ZINC01183963
  • MLS000573008

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 ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
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
Loa Loa (eye worm) hypothetical protein 0.018 0.1739 0.3538
Echinococcus granulosus fucosidase alpha L 1 tissue 0.0806 0.8213 0.9673
Onchocerca volvulus Protein ultraspiracle homolog 0.0012 0 0.5
Echinococcus multilocularis fucosidase, alpha L 1, tissue 0.0806 0.8213 0.8213
Loa Loa (eye worm) alpha-L-fucosidase 0.0488 0.4916 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0012 0 0.5
Echinococcus multilocularis muscleblind protein 0.018 0.1739 0.1739
Trichomonas vaginalis alpha-L-fucosidase, putative 0.0214 0.2086 0.5
Mycobacterium ulcerans alpha-L-fucosidase 0.0806 0.8213 0.5
Echinococcus multilocularis microtubule associated protein 2 0.0833 0.8491 0.8491
Onchocerca volvulus Bile acid receptor homolog 0.0012 0 0.5
Brugia malayi Alpha-L-fucosidase family protein 0.0488 0.4916 1
Trichomonas vaginalis alpha-L-fucosidase, putative 0.0214 0.2086 0.5
Schistosoma mansoni microtubule-associated protein tau 0.0833 0.8491 1
Loa Loa (eye worm) hypothetical protein 0.018 0.1739 0.3538
Onchocerca volvulus 0.0012 0 0.5
Echinococcus multilocularis muscleblind protein 1 0.018 0.1739 0.1739
Schistosoma mansoni alpha-l-fucosidase 0.0488 0.4916 0.579
Echinococcus granulosus muscleblind protein 0.018 0.1739 0.2048
Brugia malayi Muscleblind-like protein 0.018 0.1739 0.3538
Echinococcus granulosus microtubule associated protein 2 0.0833 0.8491 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 13.1154 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 (binding) 14.1254 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 15.8489 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] 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 (functional) 16.3601 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) 25.1189 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO-2 (15-human lipoxygenase 2). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2312, AID2537, AID2702] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (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) 89.1251 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 112.2018 uM PubChem BioAssay. qHTS for Agonist of cAMP-regulated guanine nucleotide exchange factor 4 (EPAC2): primary screen. (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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