Detailed information for compound 1340201

Basic information

Technical information
  • TDR Targets ID: 1340201
  • Name: 1-[6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl )-3,4-dihydro-2H-quinolin-1-yl]ethanone
  • MW: 370.465 | Formula: C20H22N2O3S
  • H donors: 0 H acceptors: 3 LogP: 2.35 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)N1CCCc2c1ccc(c2)S(=O)(=O)N1CCc2c(C1)cccc2
  • InChi: 1S/C20H22N2O3S/c1-15(23)22-11-4-7-17-13-19(8-9-20(17)22)26(24,25)21-12-10-16-5-2-3-6-18(16)14-21/h2-3,5-6,8-9,13H,4,7,10-12,14H2,1H3
  • InChiKey: HMRVDGMUBCWIGG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • SMR000026846
  • EU-0059769
  • 1-acetyl-6-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)-1,2,3,4-tetrahydroquinoline
  • MLS000045254

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 GNAS complex locus Starlite/ChEMBL No references
Homo sapiens survival of motor neuron 2, centromeric Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans 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
Neospora caninum hypothetical protein 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 survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Candida albicans Mitochondrial 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
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Schistosoma mansoni 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 japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
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
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor 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
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
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
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 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 multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative 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
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative 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 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
Candida albicans aldehyde dehydrogenase 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 Aldehyde dehydrogenase X, mitochondrial precursor, putative 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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
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 granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0432 0.0432
Schistosoma mansoni fructose-16-bisphosphatase-related 0.0638 1 1
Brugia malayi hypothetical protein 0.0286 0.4215 0.3954
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0058 0.0481 0.0052
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0729 0.031
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.0729 0.5
Trypanosoma brucei fructose-1,6-bisphosphatase 0.0638 1 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.0729 0.0729
Loa Loa (eye worm) hypothetical protein 0.0286 0.4215 0.3954
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0432 0.0432
Loa Loa (eye worm) fructose-1,6-bisphosphatase 0.0638 1 1
Schistosoma mansoni survival motor neuron protein 0.0058 0.0481 0.0052
Toxoplasma gondii sedoheptulose-1,7-bisphosphatase 0.0237 0.342 0.2903
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.0638 1 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0729 0.5
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.0638 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0432 0.0432
Echinococcus multilocularis fructose 1,6 bisphosphatase 1 0.0638 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0432 0.0432
Toxoplasma gondii fructose-bisphospatase I 0.0237 0.342 0.2903
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.0729 0.0729
Onchocerca volvulus 0.0058 0.0481 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0729 0.5
Schistosoma mansoni hypothetical protein 0.0058 0.0481 0.0052
Leishmania major 0.0638 1 1
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.4215 0.4215
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0729 0.5
Toxoplasma gondii fructose-bisphospatase II 0.0638 1 1
Echinococcus granulosus fructose 16 bisphosphatase 1 0.0638 1 1
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.4215 0.4215
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0729 0.031

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 6.3096 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) 9.285 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) 15.8489 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 (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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.

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