Detailed information for compound 1387361

Basic information

Technical information
  • TDR Targets ID: 1387361
  • Name: [2-(cyclohexyl-methylamino)-2-oxoethyl] 2-chl oro-4-nitrobenzoate
  • MW: 354.785 | Formula: C16H19ClN2O5
  • H donors: 0 H acceptors: 4 LogP: 3.57 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N(C1CCCCC1)C)COC(=O)c1ccc(cc1Cl)[N+](=O)[O-]
  • InChi: 1S/C16H19ClN2O5/c1-18(11-5-3-2-4-6-11)15(20)10-24-16(21)13-8-7-12(19(22)23)9-14(13)17/h7-9,11H,2-6,10H2,1H3
  • InChiKey: KUWVPNJGPAZDLQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [2-(cyclohexyl-methyl-amino)-2-oxo-ethyl] 2-chloro-4-nitro-benzoate
  • 2-chloro-4-nitrobenzoic acid [2-(cyclohexyl-methylamino)-2-oxoethyl] ester
  • 2-chloro-4-nitro-benzoic acid [2-(cyclohexyl-methyl-amino)-2-keto-ethyl] ester
  • MLS001003702
  • SMR000347514

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens survival of motor neuron 2, centromeric 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 muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
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 carbonic anhydrase 0.1041 0.4616 0.4616
Schistosoma mansoni carbonic anhydrase-related 0.1041 0.4616 0.1445
Trypanosoma brucei carbonic anhydrase-like protein 0.1923 1 0.5
Toxoplasma gondii hypothetical protein 0.1041 0.4616 0.5
Echinococcus multilocularis carbonic anhydrase 0.1041 0.4616 0.4616
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.1923 1 0.5
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.1041 0.4616 0.4616
Plasmodium falciparum carbonic anhydrase 0.1041 0.4616 0.5
Schistosoma mansoni carbonic anhydrase 0.1041 0.4616 0.1445
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.1041 0.4616 0.4616
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.1041 0.4616 0.4616
Echinococcus granulosus carbonic anhydrase 0.1041 0.4616 0.4616
Schistosoma mansoni carbonic anhydrase-related 0.1041 0.4616 0.1445
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 0.0893 0.3707 0.5
Echinococcus multilocularis carbonic anhydrase II 0.1923 1 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.1923 1 1
Loa Loa (eye worm) carbonic anhydrase 3 0.1923 1 1
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.1923 1 0.5
Leishmania major carbonic anhydrase-like protein 0.1923 1 1
Loa Loa (eye worm) hypothetical protein 0.1041 0.4616 0.4616
Loa Loa (eye worm) hypothetical protein 0.1041 0.4616 0.4616
Schistosoma mansoni hypothetical protein 0.1041 0.4616 0.1445
Loa Loa (eye worm) hypothetical protein 0.1041 0.4616 0.4616
Entamoeba histolytica carbonic anhydrase, putative 0.0893 0.3707 0.5
Echinococcus granulosus carbonic anhydrase II 0.1923 1 1
Echinococcus multilocularis carbonic anhydrase 0.1041 0.4616 0.4616
Mycobacterium tuberculosis Beta-carbonic anhydrase CanB 0.0507 0.135 1
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.1041 0.4616 0.4616
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.1923 1 1
Brugia malayi Putative carbonic anhydrase 5 precursor 0.1923 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0386 0.0613 0.5
Schistosoma mansoni carbonic anhydrase-related 0.1041 0.4616 0.1445
Echinococcus granulosus carbonic anhydrase 0.1041 0.4616 0.4616
Echinococcus granulosus carbonic anhydrase 0.1041 0.4616 0.4616
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.1041 0.4616 0.4616
Mycobacterium ulcerans carbonic anhydrase 0.0893 0.3707 1
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.1041 0.4616 0.4616
Trichomonas vaginalis conserved hypothetical protein 0.0386 0.0613 0.5
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.1923 1 1

Activities

Activity type Activity value Assay description Source Reference
AbsAC1000_uM (functional) = 9.986 uM PUBCHEM_BIOASSAY: In vivo-based yeast HTS to detect compounds rescuing yeast growth/survival of Plasmodium Falciparum HSP40-mediated toxicity Measured in Whole Organism System Using Plate Reader - 2120-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504552] ChEMBL. No reference
Potency (functional) = 0.005 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) 12.5893 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (binding) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] 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) 44.6684 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 44.6684 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] 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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