Detailed information for compound 1432575

Basic information

Technical information
  • TDR Targets ID: 1432575
  • Name: [4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methyl thieno[5,4-d]pyrimidin-6-yl]-(1,4-dioxa-8-aza spiro[4.5]decan-8-yl)methanone
  • MW: 450.553 | Formula: C24H26N4O3S
  • H donors: 0 H acceptors: 3 LogP: 3.65 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1sc2c(c1C)c(ncn2)N1CCc2c(C1)cccc2)N1CCC2(CC1)OCCO2
  • InChi: 1S/C24H26N4O3S/c1-16-19-21(28-9-6-17-4-2-3-5-18(17)14-28)25-15-26-22(19)32-20(16)23(29)27-10-7-24(8-11-27)30-12-13-31-24/h2-5,15H,6-14H2,1H3
  • InChiKey: LDKOXAQDVXOAQI-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • [4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methyl-thieno[5,4-d]pyrimidin-6-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
  • [4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methyl-6-thieno[5,4-d]pyrimidinyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
  • Oprea1_170887
  • 2-[6-(1,4-dioxa-8-azaspiro[4.5]dec-8-ylcarbonyl)-5-methylthieno[2,3-d]pyrimidin-4-yl]-1,2,3,4-tetrahydroisoquinoline
  • MLS000682744
  • SMR000312101

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 glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis survival motor neuron protein 1 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
Echinococcus granulosus guanine nucleotide binding protein Gs 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
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 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
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
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
Loa Loa (eye worm) hypothetical protein 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
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 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 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

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 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Mycobacterium ulcerans lipase LipD 0.004 0.0342 1
Schistosoma mansoni transcription factor LCR-F1 0.0042 0.0366 0.5159
Plasmodium vivax macrophage migration inhibitory factor, putative 0.0373 0.4081 1
Schistosoma mansoni hypothetical protein 0.0041 0.036 0.5085
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.004 0.0342 0.0778
Echinococcus granulosus histone lysine methyltransferase setb 0.0035 0.0294 0.0932
Loa Loa (eye worm) hypothetical protein 0.0019 0.0112 0.0275
Echinococcus multilocularis cpg binding protein 0.0035 0.0293 0.0287
Trichomonas vaginalis glucosylceramidase, putative 0.0299 0.3251 0.7782
Entamoeba histolytica macrophage migration inhibitory factor-like protein 0.0373 0.4081 1
Brugia malayi Pre-SET motif family protein 0.0241 0.2609 0.6369
Trichomonas vaginalis glucosylceramidase, putative 0.0299 0.3251 0.7782
Echinococcus multilocularis beta LACTamase domain containing family member 0.004 0.0342 0.0337
Leishmania major hypothetical protein, conserved 0.004 0.0342 0.0609
Trichomonas vaginalis glucosylceramidase, putative 0.0196 0.2098 0.4698
Trichomonas vaginalis glucosylceramidase, putative 0.0196 0.2098 0.4698
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0072 0.0704 1
Trichomonas vaginalis glucosylceramidase, putative 0.0196 0.2098 0.4698
Loa Loa (eye worm) cytochrome P450 0.0018 0.0099 0.0243
Trichomonas vaginalis glucosylceramidase, putative 0.0196 0.2098 0.4698
Trichomonas vaginalis glucosylceramidase, putative 0.0207 0.2217 0.5015
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0112 0.0211
Leishmania major cytochrome p450-like protein 0.0027 0.0201 0.0255
Trichomonas vaginalis set domain proteins, putative 0.0275 0.2982 0.7061
Schistosoma mansoni hypothetical protein 0.0018 0.0099 0.1346
Trypanosoma brucei hypothetical protein, conserved 0.004 0.0342 1
Schistosoma mansoni cpg binding protein 0.0033 0.0271 0.3809
Loa Loa (eye worm) hypothetical protein 0.006 0.0574 0.1407
Trichomonas vaginalis glucosylceramidase, putative 0.0299 0.3251 0.7782
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0027 0.0201 0.4185
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.004 0.0342 0.0922
Mycobacterium tuberculosis Probable hydrolase 0.004 0.0342 0.0922
Brugia malayi beta-lactamase 0.004 0.0342 0.0778
Mycobacterium tuberculosis Probable conserved lipoprotein 0.004 0.0342 0.0922
Brugia malayi hypothetical protein 0.0042 0.0366 0.0836
Giardia lamblia Macrophage migration inhibitory factor 0.0373 0.4081 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0299 0.3251 0.7782
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0574 0.1407
Brugia malayi Cytochrome P450 family protein 0.0038 0.032 0.0725
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.036 0.0823
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0518 0.1271
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0112 0.0275
Mycobacterium ulcerans hypothetical protein 0.004 0.0342 1
Loa Loa (eye worm) CXXC zinc finger family protein 0.0033 0.0271 0.0665
Echinococcus multilocularis 0.0018 0.0099 0.0094
Echinococcus multilocularis GPCR, family 2 0.0019 0.0112 0.0107
Plasmodium falciparum macrophage migration inhibitory factor 0.0373 0.4081 0.5
Onchocerca volvulus 0.004 0.0342 0.026
Echinococcus granulosus cytochrome P450 2K1 0.0018 0.0099 0.0303
Brugia malayi CXXC zinc finger family protein 0.0033 0.0271 0.0604
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0518 0.7349
Loa Loa (eye worm) macrophage migration inhibitory factor 0.0373 0.4081 1
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0012 0.0028 0.0023
Mycobacterium ulcerans beta-lactamase 0.004 0.0342 1
Onchocerca volvulus 0.0035 0.0294 0.0084
Mycobacterium tuberculosis Conserved protein 0.004 0.0342 0.0922
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0035 0.0294 0.0289
Trichomonas vaginalis glucosylceramidase, putative 0.0207 0.2217 0.5015
Mycobacterium ulcerans esterase/lipase LipP 0.004 0.0342 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0112 0.0211
Brugia malayi Cytochrome P450 family protein 0.0027 0.0201 0.043
Plasmodium vivax hypothetical protein, conserved 0.004 0.0342 0.0126
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0518 0.7349
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.004 0.0342 0.0838
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0518 0.1213
Brugia malayi beta-lactamase family protein 0.004 0.0342 0.0778
Brugia malayi Cytochrome P450 family protein 0.0018 0.0099 0.0179
Trichomonas vaginalis macrophage migration inhibitory factor, mif, putative 0.0373 0.4081 1
Brugia malayi hypothetical protein 0.0131 0.1374 0.3323
Loa Loa (eye worm) hypothetical protein 0.0131 0.1374 0.3366
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.3104 0.31
Mycobacterium tuberculosis Probable lipase LipE 0.004 0.0342 0.0922
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0518 0.0513
Brugia malayi Cytochrome P450 family protein 0.0027 0.0201 0.043
Trichomonas vaginalis conserved hypothetical protein 0.0373 0.4081 1
Loa Loa (eye worm) CYP4Cod1 0.0027 0.0201 0.0492
Schistosoma mansoni hypothetical protein 0.0019 0.0112 0.1531
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.0112 0.0107
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.0299 0.3251 0.7954
Schistosoma mansoni hypothetical protein 0.0019 0.0112 0.1531
Brugia malayi hypothetical protein 0.0286 0.3104 0.759
Toxoplasma gondii histone lysine methyltransferase SET1 0.0064 0.0619 0.0402
Trypanosoma cruzi cytochrome P450, putative 0.0027 0.0201 0.4185
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0012 0.0028 0.0073
Loa Loa (eye worm) hypothetical protein 0.0035 0.0294 0.0721
Brugia malayi beta-lactamase family protein 0.004 0.0342 0.0778
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.0112 0.0345
Loa Loa (eye worm) hypothetical protein 0.0041 0.036 0.0883
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.004 0.0342 1
Trypanosoma brucei cytochrome P450, putative 0.0027 0.0201 0.4185
Schistosoma mansoni cpg binding protein 0.0035 0.0293 0.4114
Brugia malayi cytochrome P450 0.0018 0.0099 0.0179
Leishmania major macrophage migration inhibitory factor-like protein 0.0373 0.4081 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0252 0.2732 1
Loa Loa (eye worm) macrophage migration inhibitory factor 2 0.0159 0.1683 0.4123
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.004 0.0342 0.482
Loa Loa (eye worm) hypothetical protein 0.004 0.0342 0.0838
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0518 0.7349
Schistosoma mansoni hypothetical protein 0.0019 0.0112 0.1531
Onchocerca volvulus Huntingtin homolog 0.0131 0.1374 0.4067
Loa Loa (eye worm) hypothetical protein 0.004 0.0342 0.0838
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0035 0.0294 0.4136
Loa Loa (eye worm) hypothetical protein 0.0286 0.3104 0.7606
Onchocerca volvulus Glucosylceramidase homolog 0.0196 0.2098 0.674
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0042 0.0366 0.036
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.0112 0.0345
Trypanosoma cruzi hypothetical protein, conserved 0.004 0.0342 1
Loa Loa (eye worm) histone methyltransferase 0.0012 0.0028 0.0069
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.0112 0.0107
Onchocerca volvulus 0.004 0.0342 0.026
Schistosoma mansoni hypothetical protein 0.0042 0.0366 0.5159
Trichomonas vaginalis glucosylceramidase, putative 0.0196 0.2098 0.4698
Mycobacterium tuberculosis Probable lipase LipD 0.004 0.0342 0.0922
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0518 0.1656
Onchocerca volvulus 0.0058 0.0552 0.1036
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0035 0.0294 0.4136
Toxoplasma gondii macrophage migration inhibitory factor, putative 0.0373 0.4081 0.4685
Loa Loa (eye worm) hypothetical protein 0.004 0.0342 0.0838
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0033 0.0272 0.086
Brugia malayi Bm-MIF-1, identical 0.0373 0.4081 1
Schistosoma mansoni cpg binding protein 0.0035 0.0293 0.4114
Schistosoma mansoni cytochrome P450 0.0018 0.0099 0.1346
Loa Loa (eye worm) cytochrome P450 family protein 0.0038 0.032 0.0785
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0042 0.0366 0.1163
Toxoplasma gondii cytochrome p450 superfamily protein 0.0755 0.8376 1
Trichomonas vaginalis glucosylceramidase, putative 0.0196 0.2098 0.4698
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0518 0.1656
Schistosoma mansoni survival motor neuron protein 0.0058 0.0552 0.7832
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0574 0.1351
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0035 0.0294 0.4136
Trichomonas vaginalis glucosylceramidase, putative 0.0299 0.3251 0.7782
Brugia malayi Pre-SET motif family protein 0.0035 0.0294 0.066
Loa Loa (eye worm) hypothetical protein 0.004 0.0342 0.0838
Echinococcus granulosus GPCR family 2 0.0019 0.0112 0.0345
Loa Loa (eye worm) hypothetical protein 0.004 0.0342 0.0838
Onchocerca volvulus 0.0275 0.2982 1
Leishmania major macrophage migration inhibitory factor-like protein 0.0373 0.4081 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0518 0.0513
Loa Loa (eye worm) beta-lactamase 0.004 0.0342 0.0838
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0058 0.0552 0.1297
Loa Loa (eye worm) cytochrome P450 family protein 0.0027 0.0201 0.0492
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0035 0.0294 0.0289
Schistosoma mansoni hypothetical protein 0.0058 0.0552 0.7832
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0574 0.1351
Mycobacterium tuberculosis Probable esterase LipL 0.004 0.0342 0.0922
Loa Loa (eye worm) hypothetical protein 0.004 0.0342 0.0838
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.3104 1
Mycobacterium tuberculosis Conserved protein 0.004 0.0342 0.0922
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0035 0.0294 0.4136
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.004 0.0342 0.482
Loa Loa (eye worm) hypothetical protein 0.0131 0.1374 0.3366
Mycobacterium leprae Probable lipase LipE 0.004 0.0342 1
Trypanosoma cruzi hypothetical protein, conserved 0.004 0.0342 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0241 0.2609 0.6393
Toxoplasma gondii ABC1 family protein 0.004 0.0342 0.0059
Trichomonas vaginalis glucosylceramidase, putative 0.0299 0.3251 0.7782
Trypanosoma cruzi cytochrome P450, putative 0.0027 0.0201 0.4185
Loa Loa (eye worm) macrophage migration inhibitory factor 2 0.0159 0.1683 0.4123
Echinococcus granulosus cpg binding protein 0.0035 0.0293 0.0927
Onchocerca volvulus 0.004 0.0342 0.026
Mycobacterium tuberculosis Conserved protein 0.004 0.0342 0.0922
Onchocerca volvulus Huntingtin homolog 0.0131 0.1374 0.4067
Mycobacterium leprae conserved hypothetical protein 0.004 0.0342 1
Schistosoma mansoni hypothetical protein 0.0019 0.0112 0.1531
Loa Loa (eye worm) cytochrome P450 family protein 0.0027 0.0201 0.0492
Trichomonas vaginalis glucosylceramidase, putative 0.0196 0.2098 0.4698
Echinococcus granulosus beta LACTamase domain containing family member 0.004 0.0342 0.1086
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.004 0.0342 0.0922
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0299 0.3251 0.7968

Activities

Activity type Activity value Assay description Source 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) 10 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5893 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) 12.5893 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) 18.526 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) 20.5878 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 37.933 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) = 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) 39.8107 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 70.7946 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23
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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