Detailed information for compound 1270510

Basic information

Technical information
  • TDR Targets ID: 1270510
  • Name: (4-methylthieno[5,4-b]indol-2-yl)-morpholin-4 -ylmethanone
  • MW: 300.375 | Formula: C16H16N2O2S
  • H donors: 0 H acceptors: 1 LogP: 2.77 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1cc2c(s1)n(c1c2cccc1)C)N1CCOCC1
  • InChi: 1S/C16H16N2O2S/c1-17-13-5-3-2-4-11(13)12-10-14(21-16(12)17)15(19)18-6-8-20-9-7-18/h2-5,10H,6-9H2,1H3
  • InChiKey: OAKAOPJHCGHCPY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (4-methylthieno[5,4-b]indol-2-yl)-morpholino-methanone
  • (4-methyl-2-thieno[5,4-b]indolyl)-morpholinomethanone
  • (4-methylthieno[5,4-b]indol-2-yl)-morpholin-4-yl-methanone
  • (8-methyl-8H-thieno[2,3-b]indol-2-yl)(morpholino)methanone
  • MLS000547400
  • SMR000180299
  • 10T-0385

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 cytochrome P450, family 1, subfamily A, polypeptide 2 Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
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 multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
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 multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Brugia malayi Cytochrome P450 family protein cytochrome P450, family 1, subfamily A, polypeptide 2 516 aa 470 aa 26.2 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis Probable monooxygenase 0.015 0 0.5
Loa Loa (eye worm) FAD binding domain-containing protein 0.132 1 1
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.132 1 1
Brugia malayi hypothetical protein 0.0286 0.1157 0.1157
Schistosoma mansoni NADPH flavin oxidoreductase 0.0665 0.4402 0.4402
Entamoeba histolytica type A flavoprotein, putative 0.0505 0.3033 0.5
Trypanosoma brucei S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative 0.0505 0.3033 0.3033
Trypanosoma cruzi cytochrome P450 reductase, putative 0.132 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0505 0.3033 0.5
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.132 1 1
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.132 1 1
Giardia lamblia Hypothetical protein 0.117 0.8717 1
Plasmodium falciparum S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative 0.0505 0.3033 0.3033
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.1157 0.1157
Plasmodium vivax flavodoxin domain containing protein 0.117 0.8717 0.8717
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.132 1 1
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.117 0.8717 0.8159
Echinococcus multilocularis methionine synthase reductase 0.0815 0.5684 0.5684
Plasmodium falciparum NADPH--cytochrome P450 reductase, putative 0.0505 0.3033 0.3033
Trypanosoma cruzi p450 reductase, putative 0.132 1 1
Loa Loa (eye worm) hypothetical protein 0.132 1 1
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.132 1 1
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0815 0.5684 0.5684
Mycobacterium tuberculosis Possible oxygenase 0.015 0 0.5
Loa Loa (eye worm) FAD binding domain-containing protein 0.0815 0.5684 0.5684
Trichomonas vaginalis sulfite reductase, putative 0.132 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0505 0.3033 0.5
Entamoeba histolytica type A flavoprotein, putative 0.0505 0.3033 0.5
Plasmodium falciparum nitric oxide synthase, putative 0.132 1 1
Mycobacterium tuberculosis Hypothetical oxidoreductase 0.015 0 0.5
Plasmodium vivax hypothetical protein, conserved 0.0505 0.3033 0.3033
Mycobacterium tuberculosis Probable oxidoreductase 0.015 0 0.5
Echinococcus granulosus methionine synthase reductase 0.0815 0.5684 0.5684
Brugia malayi flavodoxin family protein 0.0505 0.3033 0.3033
Onchocerca volvulus 0.015 0 0.5
Trypanosoma cruzi Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative 0.0505 0.3033 0.3033
Chlamydia trachomatis sulfite reductase 0.0815 0.5684 1
Leishmania major hypothetical protein, conserved 0.0505 0.3033 0.3033
Echinococcus granulosus NADPH cytochrome P450 reductase 0.132 1 1
Brugia malayi FAD binding domain containing protein 0.0815 0.5684 0.5684
Schistosoma mansoni cytochrome P450 reductase 0.132 1 1
Toxoplasma gondii flavodoxin domain-containing protein 0.0655 0.4316 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.132 1 1
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.132 1 1
Leishmania major cytochrome P450 reductase, putative 0.117 0.8717 0.8717
Giardia lamblia Nitric oxide synthase, inducible 0.117 0.8717 1
Loa Loa (eye worm) hypothetical protein 0.0286 0.1157 0.1157
Mycobacterium tuberculosis Possible electron transfer protein FdxB 0.015 0 0.5
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.132 1 1
Trypanosoma cruzi Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative 0.0505 0.3033 0.3033
Brugia malayi FAD binding domain containing protein 0.132 1 1
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.132 1 1
Toxoplasma gondii flavodoxin domain-containing protein 0.0655 0.4316 1
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.1157 0.1157
Treponema pallidum flavodoxin 0.0505 0.3033 1
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.132 1 1
Trypanosoma cruzi NADPH--cytochrome P450 reductase, putative 0.0505 0.3033 0.3033
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.132 1 1
Loa Loa (eye worm) flavodoxin family protein 0.0505 0.3033 0.3033
Entamoeba histolytica type A flavoprotein, putative 0.0505 0.3033 0.5
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.132 1 1
Schistosoma mansoni diflavin oxidoreductase 0.0655 0.4316 0.4316
Leishmania major p450 reductase, putative 0.132 1 1

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 3.981071706 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 28.18382931 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 39.81071706 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
Potency (functional) = 0.0045 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 2.8184 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.5481 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) 4.6535 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 13.1154 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) 14.1254 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 22.3872 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) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] 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 Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 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
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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.