Detailed information for compound 1310035

Basic information

Technical information
  • TDR Targets ID: 1310035
  • Name: 4-[2-(2-chloro-4-nitrophenoxy)propanoylamino] benzamide
  • MW: 363.752 | Formula: C16H14ClN3O5
  • H donors: 2 H acceptors: 4 LogP: 2.53 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(C(=O)Nc1ccc(cc1)C(=O)N)Oc1ccc(cc1Cl)[N+](=O)[O-]
  • InChi: 1S/C16H14ClN3O5/c1-9(25-14-7-6-12(20(23)24)8-13(14)17)16(22)19-11-4-2-10(3-5-11)15(18)21/h2-9H,1H3,(H2,18,21)(H,19,22)
  • InChiKey: DCLCTUKJTBRDJZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-[2-(2-chloro-4-nitro-phenoxy)propanoylamino]benzamide
  • 4-[[2-(2-chloro-4-nitrophenoxy)-1-oxopropyl]amino]benzamide
  • T5343077
  • MLS000417171
  • SMR000264340

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references
Homo sapiens l(3)mbt-like 1 (Drosophila) Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis endonuclease exonuclease phosphatase Get druggable targets OG5_130415 All targets in OG5_130415
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus endonuclease exonuclease phosphatase Get druggable targets OG5_130415 All targets in OG5_130415
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni hypothetical protein Get druggable targets OG5_130415 All targets in OG5_130415
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Lethal(3)malignant brain tumor-like 4 protein, putative Get druggable targets OG5_130415 All targets in OG5_130415
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Lethal(3)malignant brain tumor-like 3 protein, putative Get druggable targets OG5_130415 All targets in OG5_130415
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
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
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0227 0.0193 0.2413
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0066 0.0024 0.0306
Brugia malayi Calcitonin receptor-like protein seb-1 0.0058 0.0017 0.1175
Loa Loa (eye worm) MH2 domain-containing protein 0.014 0.0102 0.6696
Brugia malayi mbt repeat family protein 0.0058 0.0016 0.1119
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0033 0.0407
Entamoeba histolytica hypothetical protein 0.0042 0 0.5
Echinococcus multilocularis histone acetyltransferase MYST2 0.0066 0.0024 0.0306
Loa Loa (eye worm) hypothetical protein 0.018 0.0144 1
Echinococcus granulosus histone acetyltransferase MYST2 0.0066 0.0024 0.0306
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0058 0.0016 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0058 0.0017 0.0064
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.0033 0.5
Schistosoma mansoni microtubule-associated protein tau 0.0808 0.08 1
Loa Loa (eye worm) transcription factor SMAD2 0.014 0.0102 0.6696
Entamoeba histolytica hypothetical protein 0.0042 0 0.5
Schistosoma mansoni myelin transcription factor 1 myt1 0.0066 0.0024 0.0306
Entamoeba histolytica hypothetical protein 0.0042 0 0.5
Brugia malayi Muscleblind-like protein 0.018 0.0144 1
Loa Loa (eye worm) MBCTL1 0.0066 0.0024 0.0649
Entamoeba histolytica hypothetical protein 0.0042 0 0.5
Loa Loa (eye worm) hypothetical protein 0.018 0.0144 1
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0227 0.0193 0.2413
Echinococcus multilocularis muscleblind protein 0.018 0.0144 0.1805
Echinococcus granulosus polycomb protein SCMH1 0.0058 0.0016 0.0202
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0066 0.0024 0.1695
Echinococcus multilocularis muscleblind protein 1 0.018 0.0144 0.1805
Mycobacterium ulcerans transcriptional regulator 0.9618 1 1
Echinococcus multilocularis microtubule associated protein 2 0.0808 0.08 1
Schistosoma mansoni hypothetical protein 0.035 0.0322 0.4021
Mycobacterium ulcerans TetR family transcriptional regulator 0.9618 1 1
Loa Loa (eye worm) hypothetical protein 0.0066 0.0024 0.0649
Brugia malayi mbt repeat family protein 0.0058 0.0016 0.1119
Mycobacterium tuberculosis Transcriptional regulatory repressor protein (TetR-family) EthR 0.9618 1 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.0033 0.0407
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.0033 0.0407
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0066 0.0024 0.0306
Schistosoma mansoni sex comb on midleg homolog 0.0058 0.0016 0.0202
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0058 0.0016 0.0202
Echinococcus multilocularis SAM and MBT domain containing protein 0.0058 0.0016 0.0202
Mycobacterium ulcerans AcrR family transcriptional regulator 0.9618 1 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.0033 0.5
Onchocerca volvulus 0.0058 0.0016 0.5
Echinococcus granulosus microtubule associated protein 2 0.0808 0.08 1
Loa Loa (eye worm) hypothetical protein 0.0058 0.0017 0.0064
Echinococcus granulosus SAM and MBT domain containing protein 0.0058 0.0016 0.0202
Schistosoma mansoni sex comb on midleg homolog 0.0058 0.0016 0.0202
Echinococcus multilocularis polycomb protein SCMH1 0.0058 0.0016 0.0202
Brugia malayi MH2 domain containing protein 0.014 0.0102 0.7066
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0058 0.0017 0.1175
Echinococcus granulosus muscleblind protein 0.018 0.0144 0.1805
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0033 0.0407

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 1.5849 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)] ChEMBL. No reference
Potency (binding) 4.4668 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 19.9526 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) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 32.6427 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) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 112.2018 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] 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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