Detailed information for compound 1299861

Basic information

Technical information
  • TDR Targets ID: 1299861
  • Name: methyl 4-[(3aR,4S,9bS)-8-[(3-methylphenyl)sul famoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c] quinolin-4-yl]benzoate
  • MW: 474.571 | Formula: C27H26N2O4S
  • H donors: 2 H acceptors: 3 LogP: 5.12 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)c1ccc(cc1)[C@H]1Nc2ccc(cc2[C@@H]2[C@H]1CC=C2)S(=O)(=O)Nc1cccc(c1)C
  • InChi: 1S/C27H26N2O4S/c1-17-5-3-6-20(15-17)29-34(31,32)21-13-14-25-24(16-21)22-7-4-8-23(22)26(28-25)18-9-11-19(12-10-18)27(30)33-2/h3-7,9-16,22-23,26,28-29H,8H2,1-2H3/t22-,23+,26+/m0/s1
  • InChiKey: WZTTWNGEAPTPCC-PPJWLVRDSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-[(3aR,4S,9bS)-8-[(3-methylphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid methyl ester
  • NCGC00100343-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3D Starlite/ChEMBL No references
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens glutaminase Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed), beta Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Leishmania donovani mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Brugia malayi glutaminase DH11.1 Get druggable targets OG5_129245 All targets in OG5_129245
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Mycobacterium tuberculosis Conserved hypothetical protein Get druggable targets OG5_130965 All targets in OG5_130965
Trichomonas vaginalis glutaminase, putative Get druggable targets OG5_129245 All targets in OG5_129245
Trypanosoma congolense mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Mycobacterium ulcerans glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Schistosoma mansoni glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Mycobacterium ulcerans hypothetical protein Get druggable targets OG5_130965 All targets in OG5_130965
Loa Loa (eye worm) glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Trypanosoma brucei mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Leishmania braziliensis mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania mexicana mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma brucei gambiense mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Leishmania major mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Loa Loa (eye worm) glutaminase 2 Get druggable targets OG5_129245 All targets in OG5_129245
Leishmania infantum mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative polymerase (DNA directed), beta 335 aa 303 aa 32.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus glutamate receptor 2 0.0216 0.1614 0.1614
Schistosoma mansoni microtubule-associated protein tau 0.0833 1 1
Mycobacterium ulcerans glutaminase 0.033 0.3166 1
Echinococcus multilocularis glutamate receptor 2 0.027 0.2343 0.2343
Echinococcus multilocularis glutamate receptor NMDA 0.0262 0.2246 0.2246
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0365 0.3636 1
Echinococcus multilocularis microtubule associated protein 2 0.0833 1 1
Echinococcus granulosus nmda type glutamate receptor 0.0316 0.2975 0.2975
Brugia malayi Glutamate receptor 1 precursor 0.0242 0.197 0.5262
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.0641 0.2024
Echinococcus granulosus glutamate NMDA receptor subunit 0.0202 0.1426 0.1426
Brugia malayi Glutamate receptor 2 precursor 0.0242 0.197 0.5262
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.027 0.2343 0.2343
Loa Loa (eye worm) hypothetical protein 0.0182 0.1161 0.3668
Echinococcus multilocularis glutamate receptor subunit protein glur 0.0151 0.0729 0.0729
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0173 0.1026 0.1026
Brugia malayi Pre-SET motif family protein 0.0251 0.2096 0.5763
Loa Loa (eye worm) glutaminase 0.033 0.3166 1
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0173 0.1026 0.1026
Trichomonas vaginalis glutaminase, putative 0.033 0.3166 1
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.027 0.2343 0.2343
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0365 0.3636 1
Brugia malayi glutaminase DH11.1 0.033 0.3166 1
Schistosoma mansoni glutamate receptor NMDA 0.0435 0.4589 0.4211
Leishmania major mitochondrial DNA polymerase beta 0.0365 0.3636 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0173 0.1026 0.1026
Echinococcus granulosus nmda type glutamate receptor 0.029 0.2619 0.2619
Echinococcus granulosus glutamate receptor NMDA 0.0262 0.2246 0.2246
Loa Loa (eye worm) glutamate receptor 2 0.0145 0.0653 0.2062
Echinococcus granulosus glutamate receptor 2 0.027 0.2343 0.2343
Loa Loa (eye worm) glutaminase 2 0.033 0.3166 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.2096 0.6621
Echinococcus granulosus glutamate receptor subunit protein glur 0.0151 0.0729 0.0729
Echinococcus multilocularis nmda type glutamate receptor 0.029 0.2619 0.2619
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0173 0.1026 0.1026
Onchocerca volvulus 0.0286 0.2568 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0173 0.1026 0.1026
Echinococcus multilocularis glutamate receptor 2 0.0242 0.197 0.197
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0173 0.1026 0.1026
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.0641 0.2024
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0365 0.3636 1
Brugia malayi hypothetical protein 0.0182 0.1161 0.206
Schistosoma mansoni glutamate receptor NMDA 0.0202 0.1426 0.0827
Loa Loa (eye worm) glutamate receptor 1 0.0242 0.197 0.6221
Echinococcus multilocularis nmda type glutamate receptor 0.0316 0.2975 0.2975
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0202 0.1426 0.1426
Mycobacterium tuberculosis Conserved hypothetical protein 0.0192 0.1292 0.5
Schistosoma mansoni glutaminase 0.033 0.3166 0.2689
Echinococcus multilocularis glutamate receptor 2 0.0216 0.1614 0.1614

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.1623 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) 4.4668 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) 6.3096 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) = 7.9433 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 11.2202 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) = 14.1254 um PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 14.1254 uM PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 19.9526 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 22.3872 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 23.9341 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference
Potency (binding) = 28.1838 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 Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) = 79.4328 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] 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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