Detailed information for compound 1310391

Basic information

Technical information
  • TDR Targets ID: 1310391
  • Name: N-tert-butyl-4-ethyl-N'-(4-ethylbenzoyl)benzo hydrazide
  • MW: 352.47 | Formula: C22H28N2O2
  • H donors: 1 H acceptors: 2 LogP: 5.13 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1ccc(cc1)CC
  • InChi: 1S/C22H28N2O2/c1-6-16-8-12-18(13-9-16)20(25)23-24(22(3,4)5)21(26)19-14-10-17(7-2)11-15-19/h8-15H,6-7H2,1-5H3,(H,23,25)
  • InChiKey: XXCJQLZRJFKAIW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-tert-butyl-4-ethyl-N'-[(4-ethylphenyl)-oxomethyl]benzohydrazide
  • N-tert-butyl-4-ethyl-N'-(4-ethylphenyl)carbonyl-benzohydrazide
  • AN-668/13441002
  • ZINC00684951
  • MLS000706619
  • N-(tert-butyl)-4-ethyl-N'-(4-ethylbenzoyl)benzohydrazide
  • SMR000229179

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens survival of motor neuron 2, centromeric Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0208 0.4105 0.5712
Schistosoma mansoni soluble guanylate cyclase gcy 0.0346 0.796 1
Loa Loa (eye worm) hypothetical protein 0.0346 0.796 0.796
Brugia malayi hypothetical protein 0.0286 0.6278 0.6278
Brugia malayi Adenylate and Guanylate cyclase catalytic domain containing protein 0.0104 0.121 0.121
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0182 0.3386 0.4295
Loa Loa (eye worm) hypothetical protein 0.0419 1 1
Brugia malayi Adenylate and Guanylate cyclase catalytic domain containing protein 0.0346 0.796 0.796
Schistosoma mansoni soluble guanylyl cyclase beta-3 0.0288 0.6358 0.7627
Echinococcus multilocularis geminin 0.0205 0.4023 0.5552
Loa Loa (eye worm) hypothetical protein 0.0286 0.6278 0.6278
Schistosoma mansoni retinoic acid receptor RXR 0.0208 0.4105 0.4289
Schistosoma mansoni soluble guanylate cyclase gcy 0.0305 0.6808 0.8293
Schistosoma mansoni hypothetical protein 0.0288 0.6358 0.7627
Echinococcus granulosus geminin 0.0205 0.4023 0.5552
Onchocerca volvulus Bile acid receptor homolog 0.0419 1 1
Loa Loa (eye worm) guanylyl cyclase/natriuretic peptide receptor 0.0346 0.796 0.796
Schistosoma mansoni hypothetical protein 0.0205 0.4023 0.4168
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.6278 1
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.6278 1
Schistosoma mansoni hypothetical protein 0.0205 0.4023 0.4168
Loa Loa (eye worm) hypothetical protein 0.0104 0.121 0.121
Schistosoma mansoni soluble guanylate cyclase gcy 0.0305 0.6808 0.8293
Schistosoma mansoni soluble guanylate cyclase gcy 0.0305 0.6808 0.8293

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.0501 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.6626 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 5.2213 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 (functional) 7.9433 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 10 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.3564 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] ChEMBL. No reference
Potency (functional) 32.6427 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] 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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