Detailed information for compound 1542471

Basic information

Technical information
  • TDR Targets ID: 1542471
  • Name: N-[3-[(4-methylphenyl)methylamino]-3-oxopropy l]-4-nitrobenzamide
  • MW: 341.361 | Formula: C18H19N3O4
  • H donors: 2 H acceptors: 4 LogP: 2.14 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NCc1ccc(cc1)C)CCNC(=O)c1ccc(cc1)[N+](=O)[O-]
  • InChi: 1S/C18H19N3O4/c1-13-2-4-14(5-3-13)12-20-17(22)10-11-19-18(23)15-6-8-16(9-7-15)21(24)25/h2-9H,10-12H2,1H3,(H,19,23)(H,20,22)
  • InChiKey: YYRYCTGWOVPJQK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[3-[(4-methylphenyl)methylamino]-3-oxo-propyl]-4-nitro-benzamide
  • N-[3-keto-3-[(4-methylbenzyl)amino]propyl]-4-nitro-benzamide
  • T5340189
  • ZINC03429034

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens APOBEC3A and APOBEC3B deletion hybrid Starlite/ChEMBL No references
Homo sapiens apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3G Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Onchocerca volvulus 0.0365 0.6984 0.6965
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0135 0.2506 0.6358
Echinococcus multilocularis paired box protein pax 6 0.001 0.0062 0.0158
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0316 0.6039 1
Echinococcus granulosus paired box protein pax 6 0.001 0.0062 0.0158
Loa Loa (eye worm) hypothetical protein 0.0365 0.6984 0.6984
Loa Loa (eye worm) paired box protein 0.001 0.0062 0.0062
Trypanosoma brucei PAB1-binding protein , putative 0.0026 0.0372 0.5
Loa Loa (eye worm) TK/ABL protein kinase 0.0209 0.3942 0.3942
Plasmodium vivax ornithine aminotransferase, putative 0.0045 0.0745 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0135 0.2506 0.6358
Schistosoma mansoni paired box protein pax-6 0.001 0.0062 0.0161
Brugia malayi Tyrosine-protein kinase abl-1 0.0085 0.1529 0.1529
Brugia malayi 'Paired box' domain containing protein 0.001 0.0062 0.0062
Loa Loa (eye worm) hypothetical protein 0.001 0.0062 0.0062
Echinococcus granulosus paired box protein pax 6 0.001 0.0062 0.0158
Echinococcus granulosus paired box protein pax 1 0.001 0.0062 0.0158
Leishmania major hypothetical protein, conserved 0.0026 0.0372 0.5
Toxoplasma gondii ornithine aminotransferase, mitochondrial precursor, putative 0.0045 0.0745 1
Onchocerca volvulus 0.052 1 1
Loa Loa (eye worm) vab-3 0.001 0.0062 0.0062
Loa Loa (eye worm) hypothetical protein 0.001 0.0062 0.0062
Echinococcus multilocularis paired box protein pax 6 0.001 0.0062 0.0158
Echinococcus multilocularis ornithine aminotransferase 0.0045 0.0745 0.1891
Echinococcus multilocularis paired box protein pax 6 0.001 0.0062 0.0158
Echinococcus granulosus tyrosine protein kinase ABL1 0.0209 0.3942 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0135 0.2506 0.2506
Mycobacterium ulcerans hypothetical protein 0.0316 0.6039 1
Brugia malayi vab-3 gene. 0.001 0.0062 0.0062
Brugia malayi hypothetical protein 0.0365 0.6984 0.6984
Schistosoma mansoni tyrosine kinase 0.0206 0.3884 1
Echinococcus multilocularis paired box protein pax 1 0.001 0.0062 0.0158
Echinococcus granulosus ornithine aminotransferase 0.0045 0.0745 0.1891
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0316 0.6039 0.5
Wolbachia endosymbiont of Brugia malayi acetylornithine transaminase protein 0.0045 0.0745 0.5
Schistosoma mansoni ornithine--oxo-acid transaminase 0.0045 0.0745 0.1919
Brugia malayi hypothetical protein 0.0026 0.0372 0.0372
Schistosoma mansoni paired box protein pax-6 0.001 0.0062 0.0161
Brugia malayi 4-aminobutyrate aminotransferase, mitochondrial precursor 0.0045 0.0745 0.0745
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0372 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0135 0.2506 0.2506
Brugia malayi paired box pox-meso protein 0.001 0.0062 0.0062
Plasmodium falciparum ornithine aminotransferase 0.0045 0.0745 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0135 0.2506 0.6453
Loa Loa (eye worm) hypothetical protein 0.0079 0.1414 0.1414
Mycobacterium tuberculosis Probable aminotransferase 0.0316 0.6039 1
Schistosoma mansoni hypothetical protein 0.0012 0.0094 0.0242
Brugia malayi Tyrosine-protein kinase abl-1 0.0127 0.2339 0.2339
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0316 0.6039 1
Echinococcus granulosus paired box gene 3/7 (eyeless, eyegone, twin of eyeless) 0.001 0.0062 0.0158
Brugia malayi 'Paired box' domain containing protein 0.001 0.0062 0.0062
Echinococcus multilocularis tyrosine protein kinase ABL1 0.0209 0.3942 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0135 0.2506 0.6358
Loa Loa (eye worm) hypothetical protein 0.001 0.0062 0.0062
Echinococcus multilocularis ornithine aminotransferase 0.0045 0.0745 0.1891
Echinococcus multilocularis tyrosine protein kinase Abl 0.0085 0.1529 0.3879
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0135 0.2506 0.6358
Echinococcus granulosus Aminotransferase class III 0.0045 0.0745 0.1891
Loa Loa (eye worm) hypothetical protein 0.0026 0.0372 0.0372
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0135 0.2506 0.6453
Echinococcus multilocularis Aminotransferase class III 0.0045 0.0745 0.1891
Schistosoma mansoni paired box protein pax-6 0.001 0.0062 0.0161
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA 0.0316 0.6039 1
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0012 0.0094 0.0239
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0372 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0135 0.2506 0.6453
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.0045 0.0745 0.5
Brugia malayi Gooseberry protein 0.001 0.0062 0.0062
Schistosoma mansoni paired box protein pax-1-related 0.001 0.0062 0.0161
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0012 0.0094 0.0239
Brugia malayi hypothetical protein 0.0017 0.0193 0.0193
Brugia malayi paired box protein 0.001 0.0062 0.0062
Loa Loa (eye worm) pax transcription factor protein 2 0.052 1 1
Brugia malayi 'Paired box' domain containing protein 0.001 0.0062 0.0062
Loa Loa (eye worm) hypothetical protein 0.001 0.0062 0.0062

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 6.67 uM PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024] ChEMBL. No reference
IC50 (functional) = 10.9 uM PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024] 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

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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