Detailed information for compound 1391113

Basic information

Technical information
  • TDR Targets ID: 1391113
  • Name: SMR000154450
  • MW: 348.781 | Formula: C17H17ClN2O4
  • H donors: 1 H acceptors: 3 LogP: 3.34 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(COc1cc(C)cc(c1)C)OCC(=O)Nc1ccc(cn1)Cl
  • InChi: 1S/C17H17ClN2O4/c1-11-5-12(2)7-14(6-11)23-10-17(22)24-9-16(21)20-15-4-3-13(18)8-19-15/h3-8H,9-10H2,1-2H3,(H,19,20,21)
  • InChiKey: FBEQLHIATGCVPN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • ZINC02622770
  • T5262271
  • MLS000568074

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Equus caballus Ferritin light chain Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Mycobacterium ulcerans 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
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni 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
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor 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
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania infantum 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
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Mycobacterium tuberculosis Probable 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 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
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Candida albicans 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
Leishmania major 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
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0196 0.0529 0.0469
Loa Loa (eye worm) hypothetical protein 0.0196 0.0529 0.0469
Schistosoma mansoni nuclear receptor nhr-48 0.0092 0.0082 0.0135
Onchocerca volvulus Bile acid receptor homolog 0.0196 0.0529 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0196 0.0529 0.1013
Echinococcus multilocularis FTZ F1 alpha 0.0196 0.0529 0.0872
Loa Loa (eye worm) hypothetical protein 0.0196 0.0529 0.0469
Brugia malayi Steroid receptor seven-up type 2 0.0196 0.0529 0.0451
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0196 0.0529 0.0872
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0092 0.0082 0.0157
Brugia malayi nuclear receptor RXR 0.0103 0.013 0.0048
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0196 0.0529 0.0451
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0103 0.013 0.0214
Schistosoma mansoni coup transcription factor 0.0196 0.0529 0.0872
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0196 0.0529 0.1013
Schistosoma mansoni nuclear receptor 0.0092 0.0082 0.0135
Echinococcus granulosus nuclear receptor nhr 48 0.0092 0.0082 0.0157
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0196 0.0529 0.0451
Schistosoma mansoni zinc finger protein 0.0092 0.0082 0.0135
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0092 0.0082 0.0135
Echinococcus granulosus ecdysone induced protein 78C 0.0196 0.0529 0.1013
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0092 0.0082 0.0135
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0196 0.0529 0.0872
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0196 0.0529 0.0451
Brugia malayi Nuclear hormone receptor-like 1 0.2293 0.9601 0.9598
Echinococcus multilocularis ecdysone induced protein 78C 0.0196 0.0529 0.0872
Loa Loa (eye worm) hypothetical protein 0.0103 0.013 0.005
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0103 0.013 0.0214
Echinococcus multilocularis thyroid hormone receptor alpha 0.1475 0.6065 1
Loa Loa (eye worm) steroid hormone receptor 0.0196 0.0529 0.0469
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0196 0.0529 0.1013
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0196 0.0529 0.0451
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0196 0.0529 0.0451
Loa Loa (eye worm) hypothetical protein 0.0103 0.013 0.005
Brugia malayi Nuclear hormone receptor-like 1 0.2293 0.9601 0.9598
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0092 0.0082 0.0135
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0092 0.0082 0.0135
Schistosoma mansoni thyroid hormone receptor 0.1475 0.6065 1
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.2293 0.9601 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0196 0.0529 0.0469
Loa Loa (eye worm) hypothetical protein 0.0196 0.0529 0.0469
Schistosoma mansoni nuclear hormone receptor 0.0196 0.0529 0.0872
Echinococcus granulosus Nuclear hormone receptor HR96 0.0092 0.0082 0.0157
Schistosoma mansoni nuclear receptor 0.0092 0.0082 0.0135
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0196 0.0529 0.1013
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0196 0.0529 0.0469
Brugia malayi hypothetical protein 0.0103 0.013 0.0048
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0196 0.0529 0.0872
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0 0.5
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0092 0.0082 0.0135
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.128 0.5219 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0196 0.0529 0.0469
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0 0.5
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0103 0.013 0.0249
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0196 0.0529 0.0451
Brugia malayi steroid hormone receptor 0.0196 0.0529 0.0451
Loa Loa (eye worm) hypothetical protein 0.0103 0.013 0.005
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0196 0.0529 0.1013
Loa Loa (eye worm) hypothetical protein 0.0196 0.0529 0.0469
Echinococcus granulosus thyroid hormone receptor alpha 0.0092 0.0082 0.0157
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0196 0.0529 0.0451
Schistosoma mansoni nuclear hormone receptor 0.0092 0.0082 0.0135
Loa Loa (eye worm) hypothetical protein 0.0196 0.0529 0.0469
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0196 0.0529 0.0451
Schistosoma mansoni thyroid hormone receptor 0.1475 0.6065 1
Loa Loa (eye worm) hypothetical protein 0.0196 0.0529 0.0469
Loa Loa (eye worm) hypothetical protein 0.0196 0.0529 0.0469
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0103 0.013 0.0214
Brugia malayi photoreceptor-specific nuclear receptor 0.0196 0.0529 0.0451
Brugia malayi hypothetical protein 0.0103 0.013 0.0048
Loa Loa (eye worm) hypothetical protein 0.0196 0.0529 0.0469
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0092 0.0082 0.0157
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0092 0.0082 0.0135
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0196 0.0529 0.0872
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0196 0.0529 0.0872
Schistosoma mansoni nuclear hormone receptor 0.0092 0.0082 0.0135
Brugia malayi ecdysteroid receptor 0.0196 0.0529 0.0451
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0103 0.013 0.005
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0196 0.0529 0.0451
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0196 0.0529 0.0872
Echinococcus multilocularis nuclear receptor nhr 48 0.0092 0.0082 0.0135
Schistosoma mansoni retinoic acid receptor RXR 0.0196 0.0529 0.0872
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0196 0.0529 1
Schistosoma mansoni RAR-like nuclear receptor 0.0196 0.0529 0.0872
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0196 0.0529 0.1013
Loa Loa (eye worm) hypothetical protein 0.0103 0.013 0.005
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0196 0.0529 0.0872
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0196 0.0529 0.0872
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0196 0.0529 0.0872
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0196 0.0529 0.0451
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0196 0.0529 0.0469
Loa Loa (eye worm) hypothetical protein 0.2282 0.9553 0.995
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0196 0.0529 0.0872
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0196 0.0529 0.0451
Schistosoma mansoni hypothetical protein 0.128 0.5219 0.8605
Onchocerca volvulus Protein ultraspiracle homolog 0.0196 0.0529 1
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.128 0.5219 0.8605
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0196 0.0529 0.1013
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0196 0.0529 0.0469
Brugia malayi nuclear receptor NHR-88 0.0196 0.0529 0.0451
Schistosoma mansoni steroid hormone receptor ad4bp 0.0196 0.0529 0.0872
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0196 0.0529 0.0451
Echinococcus granulosus FTZ F1 alpha 0.0196 0.0529 0.1013
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0092 0.0082 0.0135
Onchocerca volvulus 0.0196 0.0529 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0196 0.0529 0.0872
Echinococcus granulosus Nuclear hormone receptor HR96 0.0092 0.0082 0.0157
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0196 0.0529 0.0872
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0196 0.0529 0.0451
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0196 0.0529 0.0469
Brugia malayi nuclear hormone receptor 0.0196 0.0529 0.0451

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.5012 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) = 2.5119 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) 11.2202 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 12.5893 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) 35.4813 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 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

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens 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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