Detailed information for compound 1194592

Basic information

Technical information
  • TDR Targets ID: 1194592
  • Name: N-[3-amino-1-[4-(cyclohexylamino)-3-nitrophen yl]-3-oxopropyl]benzamide
  • MW: 410.466 | Formula: C22H26N4O4
  • H donors: 3 H acceptors: 4 LogP: 3.75 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC(=O)CC(c1ccc(c(c1)[N+](=O)[O-])NC1CCCCC1)NC(=O)c1ccccc1
  • InChi: 1S/C22H26N4O4/c23-21(27)14-19(25-22(28)15-7-3-1-4-8-15)16-11-12-18(20(13-16)26(29)30)24-17-9-5-2-6-10-17/h1,3-4,7-8,11-13,17,19,24H,2,5-6,9-10,14H2,(H2,23,27)(H,25,28)
  • InChiKey: HSRRYQAMGORNRW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[3-amino-1-[4-(cyclohexylamino)-3-nitro-phenyl]-3-oxo-propyl]benzamide
  • N-[3-amino-1-[4-(cyclohexylamino)-3-nitro-phenyl]-3-keto-propyl]benzamide
  • MLS000420555
  • SMR000463394

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ataxin 2 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
Trypanosoma brucei sphingosine 1-phosphate lyase, putative 0.0929 1 1
Brugia malayi biogenic amine synthesis related protein 1 0.0106 0.0844 0.0844
Mycobacterium tuberculosis Probable glutamate decarboxylase GadB 0.0106 0.0844 0.5
Trypanosoma cruzi Pyridoxal-dependent decarboxylase conserved domain containing protein, putative 0.0106 0.0844 0.0844
Brugia malayi glutamate decarboxylase putative 0.0106 0.0844 0.0844
Trypanosoma cruzi hypothetical protein, conserved 0.0106 0.0844 0.0844
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0 0.5
Schistosoma mansoni phenylalanine decarboxylase 0.0106 0.0844 0.0817
Trypanosoma cruzi sphingosine 1-phosphate lyase, putative 0.0929 1 1
Leishmania major hypothetical protein, conserved 0.0106 0.0844 0.0844
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.0199 0.0199
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0155 0.0126
Schistosoma mansoni phenylalanine decarboxylase 0.0106 0.0844 0.0817
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0 0.5
Echinococcus multilocularis pyridoxal dependent decarboxylase 0.0106 0.0844 0.07
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0029 0.0029
Plasmodium vivax ataxin-2 like protein, putative 0.003 0 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.0199 0.0199
Echinococcus multilocularis aromatic amino acid decarboxylase 0.0106 0.0844 0.07
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.0199 0.0199
Loa Loa (eye worm) TDC-1 protein 0.0106 0.0844 0.0844
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0155 0.0126
Schistosoma mansoni hypothetical protein 0.0169 0.1538 0.1514
Loa Loa (eye worm) hypothetical protein 0.0033 0.0029 0.0029
Echinococcus granulosus pyridoxal dependent decarboxylase 0.0106 0.0844 0.07
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0044 0.0155 0.0155
Echinococcus granulosus aromatic amino acid decarboxylase 0.0106 0.0844 0.07
Mycobacterium ulcerans glutamate decarboxylase 0.0106 0.0844 0.5
Loa Loa (eye worm) hypothetical protein 0.0048 0.0199 0.0199
Schistosoma mansoni sphingosine phosphate lyase 0.0929 1 1
Leishmania major sphingosine 1-phosphate lyase 0.0929 1 1
Entamoeba histolytica s phingosine-1-phosphate lyase 1, putative 0.0929 1 0.5
Echinococcus multilocularis sphingosine 1 phosphate lyase 1 0.0929 1 1
Echinococcus granulosus geminin 0.0169 0.1538 0.1405
Loa Loa (eye worm) sphingosine-1-phosphate lyase 1 0.0106 0.0844 0.0844
Schistosoma mansoni phenylalanine decarboxylase 0.0106 0.0844 0.0817
Echinococcus multilocularis geminin 0.0169 0.1538 0.1405
Toxoplasma gondii LsmAD domain-containing protein 0.003 0 0.5
Brugia malayi Pyridoxal-dependent decarboxylase conserved domain containing protein 0.0106 0.0844 0.0844
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0044 0.0155 0.0155
Brugia malayi glutamate decarboxylase, 67 kDa isoform 0.0106 0.0844 0.0844
Loa Loa (eye worm) glutamate decarboxylase GAD1 0.0106 0.0844 0.0844
Trypanosoma cruzi Pyridoxal-dependent decarboxylase conserved domain containing protein, putative 0.0106 0.0844 0.0844
Loa Loa (eye worm) hypothetical protein 0.0106 0.0844 0.0844
Trichomonas vaginalis group II pyridoxal-5-phosphate decarboxylase, putative 0.0106 0.0844 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0155 0.0126
Trypanosoma brucei Pyridoxal-dependent decarboxylase conserved domain containing protein, putative 0.0106 0.0844 0.0844
Schistosoma mansoni phenylalanine decarboxylase 0.0106 0.0844 0.0817
Loa Loa (eye worm) hypothetical protein 0.0929 1 1
Mycobacterium ulcerans glutamate decarboxylase 0.0106 0.0844 0.5
Loa Loa (eye worm) aromatic L-amino acid decarboxylase 0.0106 0.0844 0.0844
Echinococcus granulosus sphingosine 1 phosphate lyase 1 0.0929 1 1
Trypanosoma cruzi sphingosine 1-phosphate lyase, putative 0.0929 1 1
Schistosoma mansoni hypothetical protein 0.0169 0.1538 0.1514
Brugia malayi Aromatic-L-amino-acid decarboxylase 0.0106 0.0844 0.0844

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 15.8489 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.526 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) = 25.1189 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 28.1838 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) 28.1838 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 44.6684 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Kappa. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588638] 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.

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