Detailed information for compound 1329658

Basic information

Technical information
  • TDR Targets ID: 1329658
  • Name: 2-[3-(furan-2-ylmethyl)-5,6-dimethyl-4-oxothi eno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-methox yphenyl)acetamide
  • MW: 455.55 | Formula: C22H21N3O4S2
  • H donors: 1 H acceptors: 2 LogP: 4.07 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccccc1NC(=O)CSc1nc2sc(c(c2c(=O)n1Cc1ccco1)C)C
  • InChi: 1S/C22H21N3O4S2/c1-13-14(2)31-20-19(13)21(27)25(11-15-7-6-10-29-15)22(24-20)30-12-18(26)23-16-8-4-5-9-17(16)28-3/h4-10H,11-12H2,1-3H3,(H,23,26)
  • InChiKey: CYXXXVAVTNXFJM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[3-(2-furylmethyl)-5,6-dimethyl-4-oxo-thieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide
  • 2-[[3-(2-furylmethyl)-5,6-dimethyl-4-oxo-2-thieno[2,3-d]pyrimidinyl]thio]-N-(2-methoxyphenyl)acetamide
  • 2-[[3-(2-furylmethyl)-4-keto-5,6-dimethyl-thieno[2,3-d]pyrimidin-2-yl]thio]-N-(2-methoxyphenyl)acetamide
  • 2-[3-(furan-2-ylmethyl)-5,6-dimethyl-4-oxo-thieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-methoxyphenyl)ethanamide
  • ST5084952
  • MLS000082402
  • SMR000043256
  • ZINC02438851

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens regulator of G-protein signaling 4 Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed) iota Starlite/ChEMBL No references
Bacillus subtilis 4'-phosphopantetheinyl transferase ffp Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed), beta Starlite/ChEMBL No references
Homo sapiens glucosidase, beta, acid Starlite/ChEMBL No references
Homo sapiens RAB9A, member RAS oncogene family Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Leishmania braziliensis mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein Get druggable targets OG5_129423 All targets in OG5_129423
Echinococcus multilocularis L aminoadipate semialdehyde Get druggable targets OG5_129301 All targets in OG5_129301
Schistosoma japonicum ko:K00142 aminoadipate-semialdehyde dehydrogenase [EC1.2.1.31], putative Get druggable targets OG5_129301 All targets in OG5_129301
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Cryptosporidium parvum phosphopantetheinyl transferase Get druggable targets OG5_129301 All targets in OG5_129301
Cryptosporidium hominis proteinx0005 Get druggable targets OG5_129301 All targets in OG5_129301
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase Get druggable targets OG5_129301 All targets in OG5_129301
Leishmania major mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania infantum mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma brucei mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Onchocerca volvulus Get druggable targets OG5_129301 All targets in OG5_129301
Echinococcus granulosus L aminoadipate semialdehyde Get druggable targets OG5_129301 All targets in OG5_129301
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129301 All targets in OG5_129301
Echinococcus granulosus expressed protein Get druggable targets OG5_141764 All targets in OG5_141764
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Mycobacterium ulcerans hypothetical protein Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania donovani mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Leishmania mexicana mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase Get druggable targets OG5_129301 All targets in OG5_129301
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Brugia malayi O-Glycosyl hydrolase family 30 protein Get druggable targets OG5_129423 All targets in OG5_129423
Schistosoma japonicum expressed protein Get druggable targets OG5_129301 All targets in OG5_129301
Onchocerca volvulus Glucosylceramidase homolog Get druggable targets OG5_129423 All targets in OG5_129423
Trypanosoma congolense mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Echinococcus multilocularis expressed protein Get druggable targets OG5_141764 All targets in OG5_141764
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Mycobacterium tuberculosis Conserved hypothetical protein 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
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Candida albicans aminoadipate-semialdehyde dehydrogenase small subunit 4'-phosphopantetheinyl transferase ffp   224 aa 183 aa 27.3 %
Onchocerca volvulus 4'-phosphopantetheinyl transferase ffp   224 aa 186 aa 26.3 %
Candida albicans aminoadipate-semialdehyde dehydrogenase small subunit 4'-phosphopantetheinyl transferase ffp   224 aa 183 aa 27.3 %
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative polymerase (DNA directed), beta 335 aa 303 aa 32.3 %
Trichomonas vaginalis conserved hypothetical protein 4'-phosphopantetheinyl transferase ffp   224 aa 197 aa 22.3 %
Entamoeba histolytica hypothetical protein 4'-phosphopantetheinyl transferase ffp   224 aa 198 aa 28.3 %
Plasmodium falciparum ras-related protein Rab-5B RAB9A, member RAS oncogene family 201 aa 165 aa 30.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0108 0.0949 0.1378
Mycobacterium tuberculosis Probable dehydrogenase 0.0108 0.0949 0.1378
Brugia malayi latrophilin 2 splice variant baaae 0.0072 0.0409 0.1004
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0106 0.0924 0.2265
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0173 0.1944 0.3949
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.4078 0.3809
Mycobacterium tuberculosis Probable glutamate-1-semialdehyde 2,1-aminomutase HemL (GSA) (glutamate-1-semialdehyde aminotransferase) (GSA-at) 0.0069 0.0358 0.0499
Echinococcus multilocularis ornithine aminotransferase 0.0069 0.0358 0.0358
Schistosoma mansoni hypothetical protein 0.0698 1 1
Toxoplasma gondii hypothetical protein 0.0059 0.02 0.53
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0108 0.0949 0.1378
Schistosoma mansoni hypothetical protein 0.0072 0.0409 0.0409
Mycobacterium ulcerans hypothetical protein 0.0192 0.2243 0.2949
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.4078 0.3809
Mycobacterium tuberculosis Probable acetylornithine aminotransferase ArgD 0.0069 0.0358 0.0499
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.012 0.1133 0.1652
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0108 0.0949 0.0925
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0486 0.675 1
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.0312 0.4078 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0047 0.0022 0.0022
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0051 0.0084 0.0128
Echinococcus multilocularis Aminotransferase class III 0.0069 0.0358 0.0358
Trichomonas vaginalis glucosylceramidase, putative 0.0216 0.2604 0.0391
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0108 0.0949 0.1378
Toxoplasma gondii ornithine aminotransferase, mitochondrial precursor, putative 0.0069 0.0358 1
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.4078 0.3809
Loa Loa (eye worm) glutaminase 0.0273 0.3482 0.8538
Echinococcus granulosus thioredoxin glutathione reductase 0.0047 0.0022 0.0022
Mycobacterium ulcerans glutaminase 0.0273 0.3482 0.4888
Echinococcus multilocularis expressed protein 0.0451 0.6207 0.6207
Leishmania major mitochondrial DNA polymerase beta 0.0365 0.4888 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0106 0.0924 0.2265
Echinococcus multilocularis L aminoadipate semialdehyde 0.01 0.0837 0.0837
Trichomonas vaginalis glutaminase, putative 0.0273 0.3482 0.2428
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0062 0.0256 0.0481
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0108 0.0949 0.1378
Schistosoma mansoni glutaminase 0.0273 0.3482 0.3482
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0486 0.675 1
Echinococcus granulosus L aminoadipate semialdehyde 0.01 0.0837 0.0837
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0051 0.0084 0.0128
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.4078 0.3809
Mycobacterium tuberculosis Conserved hypothetical protein 0.0192 0.2243 0.3301
Echinococcus granulosus ornithine aminotransferase 0.0069 0.0358 0.0358
Mycobacterium tuberculosis Probable ornithine aminotransferase (N-terminus part) RocD1 (ornithine--oxo-acid aminotransferase) 0.0069 0.0358 0.0499
Loa Loa (eye worm) hypothetical protein 0.0151 0.1616 0.3962
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.4078 0.3809
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.012 0.1133 0.1652
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0173 0.1944 0.3949
Onchocerca volvulus 0.0151 0.1616 0.4874
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.012 0.1133 0.1214
Onchocerca volvulus Glucosylceramidase homolog 0.0205 0.2435 1
Loa Loa (eye worm) hypothetical protein 0.0106 0.0924 0.2265
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0365 0.4888 1
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA 0.0486 0.675 1
Mycobacterium ulcerans hypothetical protein 0.0486 0.675 1
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.4078 0.3809
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.0069 0.0358 0.5
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0365 0.4888 1
Trichomonas vaginalis glucosylceramidase, putative 0.0216 0.2604 0.0391
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.01 0.0837 0.2053
Brugia malayi glutathione reductase 0.0047 0.0022 0.0054
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0051 0.0084 0.0128
Schistosoma mansoni ornithine--oxo-acid transaminase 0.0069 0.0358 0.0358
Echinococcus granulosus expressed protein 0.0451 0.6207 0.6207
Brugia malayi hypothetical protein 0.0151 0.1616 0.3962
Mycobacterium tuberculosis Probable oxidoreductase 0.012 0.1133 0.1652
Loa Loa (eye worm) hypothetical protein 0.0072 0.0409 0.1004
Echinococcus granulosus Aminotransferase class III 0.0069 0.0358 0.0358
Plasmodium vivax ornithine aminotransferase, putative 0.0069 0.0358 1
Loa Loa (eye worm) glutathione reductase 0.0047 0.0022 0.0054
Loa Loa (eye worm) hypothetical protein 0.01 0.0837 0.2053
Brugia malayi Thioredoxin reductase 0.0047 0.0022 0.0054
Mycobacterium tuberculosis Probable L-lysine-epsilon aminotransferase Lat (L-lysine aminotransferase) (lysine 6-aminotransferase) 0.0069 0.0358 0.0499
Echinococcus multilocularis geminin 0.0698 1 1
Wolbachia endosymbiont of Brugia malayi acetylornithine transaminase protein 0.0069 0.0358 0.5
Brugia malayi 4-aminobutyrate aminotransferase, mitochondrial precursor 0.0069 0.0358 0.0877
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0312 0.4078 1
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0173 0.1944 0.3949
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.01 0.0837 0.0837
Loa Loa (eye worm) glutaminase 2 0.0273 0.3482 0.8538
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0365 0.4888 1
Loa Loa (eye worm) thioredoxin reductase 0.0047 0.0022 0.0054
Mycobacterium tuberculosis Probable reductase 0.0108 0.0949 0.1378
Echinococcus multilocularis ornithine aminotransferase 0.0069 0.0358 0.0358
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0106 0.0924 0.2265
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0051 0.0084 0.0128
Schistosoma mansoni hypothetical protein 0.0698 1 1
Brugia malayi glutaminase DH11.1 0.0273 0.3482 0.8538
Mycobacterium tuberculosis Probable aminotransferase 0.0486 0.675 1
Plasmodium falciparum ornithine aminotransferase 0.0069 0.0358 1
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0486 0.675 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 3.1623 um PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1473, AID2293, AID2577, AID2578, AID2587, AID2588, AID2589, AID2590, AID2592, AID2593, AID2595, AID2596, AID2597, AID2613, AID2671, AID488845] ChEMBL. No reference
Potency (functional) = 14.1254 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.1254 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 17.7828 uM PUBCHEM_BIOASSAY: Inhibitors of Regulator of G Protein Signaling (RGS) 4: qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504856] ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 23.1093 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] ChEMBL. No reference
Potency (functional) 31.6228 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] 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) 44.6684 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) 56.2341 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) 67.4555 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Kappa. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588638] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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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