Detailed information for compound 1326487

Basic information

Technical information
  • TDR Targets ID: 1326487
  • Name: N-(furan-2-ylmethyl)-2-(9H-xanthen-9-yl)aceta mide
  • MW: 319.354 | Formula: C20H17NO3
  • H donors: 1 H acceptors: 1 LogP: 3.09 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(CC1c2ccccc2Oc2c1cccc2)NCc1ccco1
  • InChi: 1S/C20H17NO3/c22-20(21-13-14-6-5-11-23-14)12-17-15-7-1-3-9-18(15)24-19-10-4-2-8-16(17)19/h1-11,17H,12-13H2,(H,21,22)
  • InChiKey: GIBOFVLBFFZDJA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(2-furylmethyl)-2-(9H-xanthen-9-yl)acetamide
  • N-(furan-2-ylmethyl)-2-(9H-xanthen-9-yl)ethanamide
  • MLS000112675
  • SMR000108585
  • BAS 04246149
  • N-Furan-2-ylmethyl-2-(9H-xanthen-9-yl)-acetamide
  • TimTec1_007169
  • AG-205/14552044
  • Oprea1_464913
  • ZINC02999338
  • ST065779

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Rattus norvegicus Inositol monophosphatase 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni inositol monophosphatase Get druggable targets OG5_126810 All targets in OG5_126810
Brugia malayi Inositol-1 Get druggable targets OG5_126810 All targets in OG5_126810
Leishmania mexicana myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Echinococcus multilocularis inositol monophosphatase 1 Get druggable targets OG5_126810 All targets in OG5_126810
Trichomonas vaginalis myo inositol monophosphatase, putative Get druggable targets OG5_126810 All targets in OG5_126810
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Schistosoma mansoni inositol monophosphatase Get druggable targets OG5_126810 All targets in OG5_126810
Mycobacterium ulcerans extragenic suppressor protein SuhB Get druggable targets OG5_126810 All targets in OG5_126810
Schistosoma japonicum ko:K01092 myo-inositol-1(or 4)-monophosphatase [EC3.1.3.25], putative Get druggable targets OG5_126810 All targets in OG5_126810
Neospora caninum hypothetical protein Get druggable targets OG5_126810 All targets in OG5_126810
Echinococcus granulosus inositol monophosphatase 1 Get druggable targets OG5_126810 All targets in OG5_126810
Loa Loa (eye worm) inositol-1 Get druggable targets OG5_126810 All targets in OG5_126810
Leishmania donovani myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Entamoeba histolytica myo-inositol monophosphatase, putative Get druggable targets OG5_126810 All targets in OG5_126810
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Leishmania braziliensis myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Trypanosoma brucei gambiense inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative Get druggable targets OG5_126810 All targets in OG5_126810
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB Get druggable targets OG5_126810 All targets in OG5_126810
Trypanosoma congolense inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase Get druggable targets OG5_126810 All targets in OG5_126810
Trichomonas vaginalis inositol monophosphatase, putative Get druggable targets OG5_126810 All targets in OG5_126810
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). Get druggable targets OG5_126810 All targets in OG5_126810
Trichomonas vaginalis myo inositol monophosphatase, putative Get druggable targets OG5_126810 All targets in OG5_126810
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Leishmania infantum myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus Putative 28S ribosomal protein S10, mitochondrial Inositol monophosphatase 1   277 aa 271 aa 46.1 %
Schistosoma mansoni pap-inositol-14-phosphatase Inositol monophosphatase 1   277 aa 279 aa 22.9 %
Brugia malayi Inositol monophosphatase family protein Inositol monophosphatase 1   277 aa 238 aa 21.8 %
Dictyostelium discoideum 3',5'-bisphosphate nucleotidase Inositol monophosphatase 1   277 aa 230 aa 25.2 %
Trypanosoma congolense inositol-1(or 4)-monophosphatase, putative Inositol monophosphatase 1   277 aa 304 aa 28.9 %
Onchocerca volvulus Putative trans-2-enoyl-CoA reductase 1, mitochondrial Inositol monophosphatase 1   277 aa 278 aa 23.0 %
Candida albicans one of two closely related genes similar to S. cerevisiae MET22/HAL2 (YOL064C) bisphosphate-3'-nucleotidase, implicated in salt Inositol monophosphatase 1   277 aa 306 aa 22.5 %
Trichomonas vaginalis diphosphonucleoside phosphohydrolase, putative Inositol monophosphatase 1   277 aa 263 aa 21.7 %
Trichomonas vaginalis inositol monophosphatase, putative Inositol monophosphatase 1   277 aa 258 aa 21.7 %
Onchocerca volvulus Inositol monophosphatase 1   277 aa 238 aa 22.7 %
Trichomonas vaginalis inositol monophosphatase, putative Inositol monophosphatase 1   277 aa 268 aa 22.4 %
Trypanosoma cruzi myo-inositol-1 phosphatase, putative Inositol monophosphatase 1   277 aa 284 aa 30.6 %
Entamoeba histolytica 3(2),5-bisphosphate nucleotidase, putative Inositol monophosphatase 1   277 aa 287 aa 22.3 %
Candida albicans one of two closely related genes similar to S. cerevisiae MET22/HAL2 (YOL064C) bisphosphate-3'-nucleotidase, implicated in salt Inositol monophosphatase 1   277 aa 300 aa 22.0 %
Trypanosoma brucei inositol-1(or 4)-monophosphatase, putative Inositol monophosphatase 1   277 aa 304 aa 27.3 %
Dictyostelium discoideum 3',5'-bisphosphate nucleotidase 1 Inositol monophosphatase 1   277 aa 275 aa 22.2 %
Trypanosoma brucei gambiense inositol-1(or 4)-monophosphatase, putative Inositol monophosphatase 1   277 aa 309 aa 27.8 %
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Entamoeba histolytica 3(2),5-bisphosphate nucleotidase, putative Inositol monophosphatase 1   277 aa 263 aa 24.0 %
Trypanosoma cruzi inositol polyphosphate 1-phosphatase, putative Inositol monophosphatase 1   277 aa 291 aa 23.7 %
Candida albicans one of two closely related genes similar to S. cerevisiae MET22/HAL2 (YOL064C) bisphosphate-3'-nucleotidase, implicated in salt Inositol monophosphatase 1   277 aa 307 aa 22.5 %
Loa Loa (eye worm) hypothetical protein Inositol monophosphatase 1   277 aa 298 aa 23.8 %
Schistosoma japonicum ko:K01082 3'(2'), 5'-bisphosphate nucleotidase [EC3.1.3.7], putative Inositol monophosphatase 1   277 aa 275 aa 21.5 %
Trichomonas vaginalis myo inositol monophosphatase, putative Inositol monophosphatase 1   277 aa 276 aa 21.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Treponema pallidum thymidylate kinase (tmk) 0.0073 0.0043 0.5
Mycobacterium tuberculosis Probable thymidylate synthase ThyX (ts) (TSase) 0.6533 1 1
Mycobacterium tuberculosis Hypothetical protein 0.066 0.0948 0.0909
Echinococcus granulosus thymidylate kinase 0.0073 0.0043 0.0209
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.1387 0.2069 0.2035
Echinococcus granulosus thymidylate synthase 0.1387 0.2069 1
Trypanosoma brucei thymidylate kinase, putative 0.0073 0.0043 0.0209
Giardia lamblia CDC8 0.0073 0.0043 0.5
Brugia malayi thymidylate kinase 0.0073 0.0043 0.0209
Brugia malayi thymidylate synthase 0.1387 0.2069 1
Schistosoma mansoni thymidylate kinase 0.0073 0.0043 0.0209
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.1387 0.2069 1
Trichomonas vaginalis thymidylate kinase, putative 0.0073 0.0043 0.0457
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.1387 0.2069 1
Trypanosoma cruzi thymidylate kinase, putative 0.0073 0.0043 0.0209
Trichomonas vaginalis conserved hypothetical protein 0.066 0.0948 1
Schistosoma mansoni thymidylate kinase 0.0073 0.0043 0.0209
Echinococcus multilocularis thymidylate synthase 0.1387 0.2069 1
Echinococcus multilocularis thymidylate kinase 0.0073 0.0043 0.0209
Wolbachia endosymbiont of Brugia malayi thymidylate kinase 0.0073 0.0043 1
Entamoeba histolytica Thymidylate kinase, putative 0.0073 0.0043 1
Trypanosoma brucei thymidylate kinase, putative 0.0073 0.0043 0.0209
Loa Loa (eye worm) thymidylate kinase 0.0073 0.0043 0.0209
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.066 0.0948 0.4583
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.1387 0.2069 1
Toxoplasma gondii thymidylate kinase 0.0073 0.0043 0.0209
Onchocerca volvulus 0.1387 0.2069 1
Trichomonas vaginalis thymidylate kinase, putative 0.0073 0.0043 0.0457
Leishmania major dihydrofolate reductase-thymidylate synthase 0.1387 0.2069 1
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.1387 0.2069 1
Mycobacterium ulcerans FAD-dependent thymidylate synthase 0.6533 1 1
Loa Loa (eye worm) thymidylate synthase 0.1387 0.2069 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.1387 0.2069 1
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.1387 0.2069 0.2035
Trypanosoma cruzi thymidylate kinase, putative 0.0073 0.0043 0.0209
Chlamydia trachomatis thymidylate kinase 0.0073 0.0043 0.5
Mycobacterium ulcerans thymidylate kinase 0.0073 0.0043 0.0043
Brugia malayi hypothetical protein 0.066 0.0948 0.4583
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.1387 0.2069 1
Schistosoma mansoni hypothetical protein 0.0073 0.0043 0.0209
Leishmania major thymidylate kinase-like protein 0.0073 0.0043 0.0209
Mycobacterium ulcerans thymidylate synthase 0.1387 0.2069 0.2069

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.7943 um PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 1.122 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.2944 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) 23.1093 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (Class of assay: confirmatory) 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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