Detailed information for compound 1877616

Basic information

Technical information
  • TDR Targets ID: 1877616
  • Name: (3E)-3-[(2-naphthalen-1-ylacetyl)hydrazinylid ene]-N-pyridin-2-ylbutanamide
  • MW: 360.409 | Formula: C21H20N4O2
  • H donors: 2 H acceptors: 3 LogP: 2.85 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: C/C(=N\NC(=O)Cc1cccc2c1cccc2)/CC(=O)Nc1ccccn1
  • InChi: 1S/C21H20N4O2/c1-15(13-20(26)23-19-11-4-5-12-22-19)24-25-21(27)14-17-9-6-8-16-7-2-3-10-18(16)17/h2-12H,13-14H2,1H3,(H,25,27)(H,22,23,26)/b24-15+
  • InChiKey: ABPKXRVOOLUBLZ-BUVRLJJBSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[(2-naphthalen-1-ylacetyl)hydrazinylidene]-N-pyridin-2-ylbutanamide
  • 3-[[2-(1-naphthyl)acetyl]hydrazono]-N-(2-pyridyl)butanamide
  • (3E)-3-[[2-(1-naphthyl)acetyl]hydrazono]-N-(2-pyridyl)butanamide
  • 3-[[2-(1-naphthyl)-1-oxoethyl]hydrazono]-N-(2-pyridyl)butanamide
  • (3E)-3-[[2-(1-naphthyl)-1-oxoethyl]hydrazono]-N-(2-pyridyl)butanamide
  • 3-[[2-(1-naphthyl)acetyl]hydrazono]-N-(2-pyridyl)butyramide
  • (3E)-3-[[2-(1-naphthyl)acetyl]hydrazono]-N-(2-pyridyl)butyramide
  • 3-(2-naphthalen-1-ylethanoylhydrazinylidene)-N-pyridin-2-yl-butanamide
  • (3E)-3-(2-naphthalen-1-ylethanoylhydrazinylidene)-N-pyridin-2-yl-butanamide
  • SMR000193666
  • STK033281
  • 3-[(1-naphthylacetyl)hydrazono]-N-2-pyridinylbutanamide
  • MLS000571298

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mycobacterium tuberculosis RecA protein (recombinase A) [contains: endonuclease PI-MTUI (MTU RecA intein)]. Starlite/ChEMBL No references
Mycobacterium tuberculosis Probable replicative DNA helicase DnaB Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific demethylase 4E Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed) iota Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Treponema pallidum replicative DNA helicase (dnaB) Get druggable targets OG5_131890 All targets in OG5_131890
Mycobacterium leprae RECA PROTEIN (RECOMBINASE A) [CONTAINS: Mle RECA INTEIN]. Get druggable targets OG5_130095 All targets in OG5_130095
Mycobacterium ulcerans recombinase A Get druggable targets OG5_130095 All targets in OG5_130095
Schistosoma mansoni Replicative DNA helicase Get druggable targets OG5_131890 All targets in OG5_131890
Mycobacterium tuberculosis Probable replicative DNA helicase DnaB Get druggable targets OG5_131890 All targets in OG5_131890
Mycobacterium ulcerans replicative DNA helicase DnaB Get druggable targets OG5_131890 All targets in OG5_131890
Mycobacterium leprae PROBABLE REPLICATIVE DNA HELICASE DNAB replicative DNA helicase Get druggable targets OG5_131890 All targets in OG5_131890
Wolbachia endosymbiont of Brugia malayi replicative DNA helicase Get druggable targets OG5_131890 All targets in OG5_131890
Chlamydia trachomatis replicative DNA helicase Get druggable targets OG5_131890 All targets in OG5_131890
Treponema pallidum recombinase A Get druggable targets OG5_130095 All targets in OG5_130095
Wolbachia endosymbiont of Brugia malayi recombinase A Get druggable targets OG5_130095 All targets in OG5_130095
Chlamydia trachomatis recombinase RecA Get druggable targets OG5_130095 All targets in OG5_130095
Mycobacterium tuberculosis RecA protein (recombinase A) [contains: endonuclease PI-MTUI (MTU RecA intein)]. Get druggable targets OG5_130095 All targets in OG5_130095
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 multilocularis Tolloid protein 1 0.0515 0.0369 0.1399
Loa Loa (eye worm) hypothetical protein 0.1357 0.2634 1
Loa Loa (eye worm) multiple epidermal growth factor-like domains 6 0.0384 0.0016 0.0059
Mycobacterium ulcerans replicative DNA helicase DnaB 0.0467 0.0238 1
Onchocerca volvulus 0.1011 0.1702 0.6462
Brugia malayi Protein kinase domain containing protein 0.1357 0.2634 1
Trypanosoma cruzi hypothetical protein, conserved 0.1357 0.2634 0.5
Onchocerca volvulus 0.1357 0.2634 1
Onchocerca volvulus 0.1011 0.1702 0.6462
Echinococcus multilocularis tissue type plasminogen activator 0.1357 0.2634 1
Brugia malayi SEA domain containing protein 0.1011 0.1702 0.6462
Loa Loa (eye worm) hypothetical protein 0.0568 0.0511 0.194
Brugia malayi Fibulin-1 precursor 0.0384 0.0016 0.0059
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) 0.0515 0.0369 0.1399
Loa Loa (eye worm) hypothetical protein 0.0384 0.0016 0.0059
Echinococcus granulosus laminin 0.0384 0.0016 0.0059
Chlamydia trachomatis replicative DNA helicase 0.0467 0.0238 0.5
Toxoplasma gondii kringle domain-containing protein 0.1357 0.2634 1
Schistosoma mansoni egf-like domain protein 0.0384 0.0016 0.0059
Onchocerca volvulus 0.1157 0.2097 0.796
Loa Loa (eye worm) bone morphogenetic protein 1b 0.0515 0.0369 0.1399
Brugia malayi Calcium binding EGF domain containing protein 0.0384 0.0016 0.0059
Loa Loa (eye worm) hypothetical protein 0.1011 0.1702 0.6462
Loa Loa (eye worm) DOMON domain-containing protein 0.1011 0.1702 0.6462
Onchocerca volvulus 0.1011 0.1702 0.6462
Loa Loa (eye worm) hypothetical protein 0.0384 0.0016 0.0059
Loa Loa (eye worm) hypothetical protein 0.1157 0.2097 0.796
Loa Loa (eye worm) TK/ROR protein kinase 0.1357 0.2634 1
Brugia malayi Muscle positioning protein 4 0.1157 0.2097 0.796
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.051 0.0353 0.134
Schistosoma mansoni hypothetical protein 0.1357 0.2634 1
Treponema pallidum replicative DNA helicase (dnaB) 0.0467 0.0238 0.5
Loa Loa (eye worm) hypothetical protein 0.0699 0.0864 0.328
Schistosoma mansoni hypothetical protein 0.1011 0.1702 0.6462
Brugia malayi Low-density lipoprotein receptor repeat class B containing protein 0.0568 0.0511 0.194
Schistosoma mansoni Replicative DNA helicase 0.0467 0.0238 0.0902
Plasmodium falciparum cysteine repeat modular protein 1 0.1357 0.2634 0.5
Mycobacterium leprae Conserved hypothetical protein 0.1376 0.2686 1
Plasmodium vivax cysteine repeat modular protein 1, putative 0.1357 0.2634 0.5
Onchocerca volvulus Arrow homolog 0.0568 0.0511 0.194
Onchocerca volvulus 0.1011 0.1702 0.6462
Leishmania major hypothetical protein, conserved 0.1357 0.2634 0.5
Echinococcus multilocularis fibrillin 1 0.0384 0.0016 0.0059
Echinococcus granulosus tissue type plasminogen activator 0.1357 0.2634 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0694 0.0849 0.3221
Wolbachia endosymbiont of Brugia malayi replicative DNA helicase 0.0467 0.0238 0.5
Echinococcus multilocularis laminin 0.0384 0.0016 0.0059
Loa Loa (eye worm) low-density lipoprotein receptor repeat class B containing protein 0.0568 0.0511 0.194
Brugia malayi Kringle domain containing protein 0.1357 0.2634 1
Loa Loa (eye worm) hypothetical protein 0.0515 0.0369 0.1399
Echinococcus granulosus Tolloid protein 1 0.0515 0.0369 0.1399

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) = 3.538 uM PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950] ChEMBL. No reference
AC50 (functional) = 25.62 uM PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950] ChEMBL. No reference
EC50 (functional) = 2.73 uM PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950] ChEMBL. No reference
Potency (functional) 3.1623 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) = 3.9811 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 14.1254 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 28.1838 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

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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