Detailed information for compound 1444760

Basic information

Technical information
  • TDR Targets ID: 1444760
  • Name: 6,7-dimethyl-4-oxo-N-[3-(oxolan-2-ylmethylcar bamoyl)-5,6-dihydro-4H-cyclopenta[d]thiophen- 2-yl]chromene-2-carboxamide
  • MW: 466.549 | Formula: C25H26N2O5S
  • H donors: 2 H acceptors: 3 LogP: 4.26 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1cc(=O)c2c(o1)cc(c(c2)C)C)Nc1sc2c(c1C(=O)NCC1CCCO1)CCC2
  • InChi: 1S/C25H26N2O5S/c1-13-9-17-18(28)11-20(32-19(17)10-14(13)2)23(29)27-25-22(16-6-3-7-21(16)33-25)24(30)26-12-15-5-4-8-31-15/h9-11,15H,3-8,12H2,1-2H3,(H,26,30)(H,27,29)
  • InChiKey: VXRNEXRQFQIFGP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 6,7-dimethyl-4-oxo-N-[3-(tetrahydrofuran-2-ylmethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[d]thiophen-2-yl]chromene-2-carboxamide
  • 6,7-dimethyl-4-oxo-N-[3-[oxo-(2-tetrahydrofuranylmethylamino)methyl]-5,6-dihydro-4H-cyclopenta[d]thiophen-2-yl]-2-chromenecarboxamide
  • 4-keto-6,7-dimethyl-N-[3-(tetrahydrofurfurylcarbamoyl)-5,6-dihydro-4H-cyclopenta[d]thiophen-2-yl]chromene-2-carboxamide
  • D103-1937
  • NCGC00115714-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni cript-related 0.0007 0.0006 0.0006
Trypanosoma cruzi fatty acid elongase, putative 0.047 0.5601 1
Entamoeba histolytica hypothetical protein 0.0021 0.0172 0.4721
Schistosoma mansoni hypothetical protein 0.0152 0.176 0.176
Leishmania major hypothetical protein, conserved 0.0027 0.0245 0.0428
Loa Loa (eye worm) fatty acid elongation protein 3 0.0095 0.1065 0.1466
Schistosoma mansoni hypothetical protein 0.0012 0.0064 0.0064
Brugia malayi exodeoxyribonuclease III family protein 0.0036 0.0358 0.0488
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0036 0.0358 1
Trichomonas vaginalis ap endonuclease, putative 0.0036 0.0358 0.0428
Loa Loa (eye worm) hypothetical protein 0.0027 0.0245 0.0332
Plasmodium vivax ataxin-2 like protein, putative 0.0027 0.0245 0.0428
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0036 0.0358 0.063
Brugia malayi Hypothetical 34.1 kDa protein C40H1.4 in chromosome III 0.0095 0.1065 0.1466
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0041 0.0416 0.0411
Loa Loa (eye worm) histone methyltransferase 0.0011 0.0052 0.0064
Schistosoma mansoni elongation of fatty acids protein 1 0.0095 0.1065 0.1065
Loa Loa (eye worm) GNS1/SUR4 family protein 0.047 0.5601 0.7747
Schistosoma mansoni microtubule-associated protein tau 0.0833 1 1
Trichomonas vaginalis ap endonuclease, putative 0.0036 0.0358 0.0428
Toxoplasma gondii exonuclease III APE 0.0036 0.0358 0.063
Brugia malayi F/Y-rich N-terminus family protein 0.0011 0.0051 0.0062
Echinococcus granulosus snurportin 1 0.0278 0.328 0.3276
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0041 0.0416 0.0411
Brugia malayi hypothetical protein 0.0018 0.0129 0.0171
Loa Loa (eye worm) GNS1/SUR4 family protein 0.0095 0.1065 0.1466
Plasmodium vivax SET domain protein, putative 0.0087 0.0971 0.1725
Schistosoma mansoni fatty acid acyl transferase-related 0.0095 0.1065 0.1065
Plasmodium vivax GTP-binding nuclear protein RAN/TC4, putative 0.0019 0.0149 0.0255
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0036 0.0358 0.0353
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0036 0.0358 0.0488
Entamoeba histolytica Ran family GTPase 0.0019 0.0149 0.4051
Brugia malayi Importin beta-1 subunit 0.0026 0.0232 0.0313
Schistosoma mansoni nocturnin 0.0007 0.0006 0.0006
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0036 0.0358 0.5
Echinococcus multilocularis elongation of very long chain fatty acids 0.0095 0.1065 0.106
Leishmania major fatty acid elongase, putative 0.0095 0.1065 0.1893
Leishmania major fatty acid elongase, putative 0.0095 0.1065 0.1893
Trypanosoma brucei PAB1-binding protein , putative 0.0027 0.0245 0.0428
Echinococcus granulosus cpg binding protein 0.0027 0.0247 0.0241
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0.0245 0.0428
Onchocerca volvulus Elongation of very long chain fatty acids protein homolog 0.0095 0.1065 0.1286
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0036 0.0358 1
Plasmodium falciparum fatty acid elongation protein, GNS1/SUR4 family, putative 0.047 0.5601 1
Loa Loa (eye worm) fatty acid elongation protein 3 0.0095 0.1065 0.1466
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0604 0.7228 1
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0036 0.0358 1
Leishmania major fatty acid elongase, putative 0.047 0.5601 1
Schistosoma mansoni elongation of fatty acids protein 1 0.0095 0.1065 0.1065
Brugia malayi fatty acid elongation protein 3 0.0095 0.1065 0.1466
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0021 0.0172 0.0202
Schistosoma mansoni hypothetical protein 0.0007 0.0006 0.0006
Brugia malayi hypothetical protein 0.0027 0.0245 0.0332
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0036 0.0358 0.5
Schistosoma mansoni ap endonuclease 0.0036 0.0358 0.0358
Plasmodium falciparum importin beta, putative 0.0026 0.0232 0.0404
Schistosoma mansoni hypothetical protein 0.0152 0.176 0.176
Leishmania major fatty acid elongase, putative 0.0095 0.1065 0.1893
Leishmania major fatty acid elongase, putative 0.0095 0.1065 0.1893
Leishmania major long chain polyunsaturated fatty acid elongation enzyme-like protein 0.0095 0.1065 0.1893
Onchocerca volvulus Elongation of very long chain fatty acids protein homolog 0.0095 0.1065 0.1286
Schistosoma mansoni ap endonuclease 0.0036 0.0358 0.0358
Plasmodium falciparum long chain fatty acid elongation enzyme, putative 0.047 0.5601 1
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0019 0.0149 0.0198
Schistosoma mansoni ran 0.0019 0.0149 0.0149
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0019 0.0149 0.0198
Leishmania major GTP-binding protein, putative 0.0019 0.0149 0.0255
Echinococcus granulosus elongation of very long chain fatty acids 0.0095 0.1065 0.106
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.001 0.0033 0.0027
Echinococcus multilocularis elongation of very long chain fatty acids 0.0095 0.1065 0.106
Trichomonas vaginalis set domain proteins, putative 0.0688 0.8237 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0.0245 0.0428
Echinococcus granulosus GTP binding nuclear protein Ran 0.0019 0.0149 0.0143
Trypanosoma brucei importin beta-1 subunit, putative 0.0026 0.0232 0.0404
Trypanosoma brucei Long chain fatty acyl elongase 0.0095 0.1065 0.1893
Schistosoma mansoni ran 0.0019 0.0149 0.0149
Toxoplasma gondii GTP-binding nuclear protein ran/tc4 0.0019 0.0149 0.0255
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0041 0.0416 0.0411
Brugia malayi Pre-SET motif family protein 0.0087 0.0971 0.1337
Plasmodium falciparum long chain polyunsaturated fatty acid elongation enzyme, putative 0.0095 0.1065 0.1893
Echinococcus multilocularis geminin 0.0152 0.176 0.1756
Leishmania major fatty acid elongase, putative 0.047 0.5601 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0041 0.0416 0.0411
Trichomonas vaginalis importin beta-1, putative 0.0021 0.0172 0.0202
Trypanosoma cruzi fatty acid elongase, putative 0.0095 0.1065 0.1893
Schistosoma mansoni neutral sphingomyelinase 0.0007 0.0006 0.0006
Schistosoma mansoni synaptojanin 0.0007 0.0006 0.0006
Echinococcus multilocularis snurportin 1 0.0278 0.328 0.3276
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0021 0.0172 0.0202
Loa Loa (eye worm) fatty acid elongation protein 3 0.047 0.5601 0.7747
Brugia malayi fatty acid elongation protein 3 0.0095 0.1065 0.1466
Trypanosoma brucei Fatty acid elongase 0.0095 0.1065 0.1893
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0087 0.0971 0.0971
Onchocerca volvulus 0.0095 0.1065 0.1286
Brugia malayi Pre-SET motif family protein 0.0604 0.7228 1
Schistosoma mansoni ocrl type II inositol 5-phosphatase 0.0007 0.0006 0.0006
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0.0245 0.0428
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.001 0.0033 0.0027
Leishmania major fatty acid elongase, putative 0.047 0.5601 1
Loa Loa (eye worm) CXXC zinc finger family protein 0.0026 0.0229 0.0309
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0019 0.0149 0.0255
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0058 0.0618 0.0618
Treponema pallidum exodeoxyribonuclease (exoA) 0.0036 0.0358 1
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0087 0.0971 0.0966
Echinococcus granulosus elongation of very long chain fatty acids 0.0095 0.1065 0.106
Echinococcus granulosus mixed lineage leukemia protein mll 0.001 0.0033 0.0027
Trypanosoma cruzi importin beta-1 subunit, putative 0.0021 0.0172 0.0297
Loa Loa (eye worm) hypothetical protein 0.0026 0.0232 0.0313
Schistosoma mansoni mixed-lineage leukemia protein mll 0.001 0.0033 0.0033
Trypanosoma cruzi fatty acid elongase, putative 0.0095 0.1065 0.1893
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0041 0.0416 0.0416
Echinococcus multilocularis cpg binding protein 0.0027 0.0247 0.0241
Brugia malayi CXXC zinc finger family protein 0.0026 0.0229 0.0309
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0041 0.0416 0.0416
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0036 0.0358 0.063
Plasmodium falciparum GTP-binding nuclear protein RAN/TC4 0.0019 0.0149 0.0255
Echinococcus granulosus histone lysine methyltransferase setb 0.0087 0.0971 0.0966
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0019 0.0149 0.4051
Trypanosoma brucei elongation of very long chain fatty acids protein, putative 0.0095 0.1065 0.1893
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0036 0.0358 0.0353
Trypanosoma brucei GTP-binding nuclear protein rtb2, putative 0.0019 0.0149 0.0255
Brugia malayi GNS1/SUR4 family protein 0.0095 0.1065 0.1466
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0083 0.0926 0.0921
Onchocerca volvulus 0.0095 0.1065 0.1286
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0036 0.0358 0.063
Schistosoma mansoni cpg binding protein 0.0027 0.0247 0.0247
Schistosoma mansoni elongation of fatty acids protein 1 0.0095 0.1065 0.1065
Trypanosoma brucei Fatty acid elongase 0.0095 0.1065 0.1893
Trichomonas vaginalis ran, putative 0.0019 0.0149 0.0173
Schistosoma mansoni synaptojanin 0.0007 0.0006 0.0006
Trypanosoma cruzi fatty acid elongase, putative 0.0095 0.1065 0.1893
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0087 0.0971 0.0971
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0041 0.0416 0.0569
Echinococcus granulosus importin subunit beta 1 0.0026 0.0232 0.0226
Loa Loa (eye worm) fatty acid elongation protein 3 0.0095 0.1065 0.1466
Leishmania major fatty acid elongase, putative 0.0095 0.1065 0.1893
Brugia malayi RNA, U transporter 1 0.0074 0.0813 0.1117
Leishmania major fatty acid elongase, putative 0.0095 0.1065 0.1893
Toxoplasma gondii fatty acid elongase 0.0095 0.1065 0.1893
Toxoplasma gondii histone lysine methyltransferase SET1 0.0052 0.0547 0.0968
Leishmania major fatty acid elongase, putative 0.0095 0.1065 0.1893
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0087 0.0971 0.0971
Loa Loa (eye worm) hypothetical protein 0.0087 0.0971 0.1337
Brugia malayi Fatty acid elongation protein 3 0.047 0.5601 0.7747
Onchocerca volvulus 0.0688 0.8237 1
Loa Loa (eye worm) ELO-9 protein 0.0095 0.1065 0.1466
Schistosoma mansoni elongation of fatty acids protein 1 0.0095 0.1065 0.1065
Onchocerca volvulus 0.0026 0.0229 0.0271
Schistosoma mansoni importin beta-1 0.0026 0.0232 0.0232
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0036 0.0358 0.063
Echinococcus granulosus geminin 0.0152 0.176 0.1756
Onchocerca volvulus 0.0087 0.0971 0.1173
Brugia malayi GNS1/SUR4 family protein 0.047 0.5601 0.7747
Plasmodium vivax importin-beta 2, putative 0.0026 0.0232 0.0404
Echinococcus multilocularis mixed lineage leukemia protein mll 0.001 0.0033 0.0027
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0012 0.0064 0.0058
Schistosoma mansoni hypothetical protein 0.0278 0.328 0.328
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0278 0.328 0.4534
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0019 0.0149 0.0143
Brugia malayi fatty acid elongation protein 3 0.0095 0.1065 0.1466
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0036 0.0358 0.063
Echinococcus multilocularis importin subunit beta 1 0.0026 0.0232 0.0226
Loa Loa (eye worm) hypothetical protein 0.0095 0.1065 0.1466
Schistosoma mansoni cpg binding protein 0.0026 0.0229 0.0229
Toxoplasma gondii GNS1/SUR4 family protein 0.047 0.5601 1
Schistosoma mansoni carbon catabolite repressor protein 0.0007 0.0006 0.0006
Schistosoma mansoni cpg binding protein 0.0027 0.0247 0.0247
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0041 0.0416 0.0416
Trypanosoma cruzi fatty acid elongase, putative 0.047 0.5601 1
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0087 0.0971 0.1725
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0036 0.0358 0.063
Trypanosoma cruzi fatty acid elongase, putative 0.0095 0.1065 0.1893
Plasmodium vivax GNS1/SUR4 domain containing protein 0.047 0.5601 1
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0052 0.0046
Trypanosoma cruzi fatty acid elongase, putative 0.0095 0.1065 0.1893
Brugia malayi fatty acid elongation protein 3 0.0095 0.1065 0.1466
Onchocerca volvulus Elongation of very long chain fatty acids protein 5 homolog 0.0095 0.1065 0.1286
Trypanosoma brucei Fatty acid elongase 0.047 0.5601 1
Toxoplasma gondii integral membrane protein, GNS1/SUR4 family protein, putative 0.047 0.5601 1
Leishmania major fatty acid elongase, putative 0.0095 0.1065 0.1893
Leishmania major importin beta-1 subunit, putative 0.0021 0.0172 0.0297
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0087 0.0971 0.0971
Plasmodium vivax elongation of very long chain fatty acids protein 3, putative 0.0095 0.1065 0.1893
Toxoplasma gondii HEAT repeat-containing protein 0.0026 0.0232 0.0404
Echinococcus multilocularis microtubule associated protein 2 0.0833 1 1
Leishmania major fatty acid elongase, putative 0.0095 0.1065 0.1893
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0.0245 0.0428
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0012 0.0064 0.0058
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0041 0.0416 0.0569
Trypanosoma cruzi fatty acid elongase, putative 0.047 0.5601 1
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0052 0.0046
Toxoplasma gondii LsmAD domain-containing protein 0.0027 0.0245 0.0428
Plasmodium vivax long chain polyunsaturated fatty acid elongation enzyme, putative 0.0095 0.1065 0.1893
Trypanosoma brucei importin beta-1 subunit, putative 0.0026 0.0232 0.0404
Leishmania major fatty acid elongase, putative 0.0095 0.1065 0.1893
Trypanosoma cruzi fatty acid elongase, putative 0.0095 0.1065 0.1893
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0087 0.0971 0.0966
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0019 0.0149 0.0255
Trypanosoma cruzi fatty acid elongase, putative 0.047 0.5601 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.8184 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 (binding) = 6.3096 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) 35.4813 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) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of mutant isocitrate dehydrogenase 1 (IDH1): qHTS. (Class of assay: confirmatory) 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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