Detailed information for compound 1544586

Basic information

Technical information
  • TDR Targets ID: 1544586
  • Name: 6-(1,3-benzodioxol-5-ylmethyl)-1,3-dimethyl-7 ,8-dihydro-5H-pyrimido[5,4-e]pyrimidine-2,4-d ione
  • MW: 330.339 | Formula: C16H18N4O4
  • H donors: 1 H acceptors: 2 LogP: 0.61 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=c1c2CN(CNc2n(c(=O)n1C)C)Cc1ccc2c(c1)OCO2
  • InChi: 1S/C16H18N4O4/c1-18-14-11(15(21)19(2)16(18)22)7-20(8-17-14)6-10-3-4-12-13(5-10)24-9-23-12/h3-5,17H,6-9H2,1-2H3
  • InChiKey: IQPNHGXWHUTQLQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 6-(1,3-benzodioxol-5-ylmethyl)-1,3-dimethyl-7,8-dihydro-5H-pyrimido[5,4-e]pyrimidine-2,4-quinone
  • 6-(1,3-benzodioxol-5-ylmethyl)-1,3-dimethyl-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidine-2,4(1H,3H)-dione
  • MLS000066243
  • SMR000079890
  • Maybridge1_005585
  • CDS1_000833
  • DivK1c_001873
  • Oprea1_088401
  • A3735/0158308

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0054 0.163 0.163
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.013 0.4607 1
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0021 0.0322 0.4359
Plasmodium falciparum thioredoxin reductase 0.0051 0.1506 1
Brugia malayi AMP-binding enzyme family protein 0.0026 0.0499 0.0499
Loa Loa (eye worm) hypothetical protein 0.0026 0.0499 0.0262
Mycobacterium ulcerans acyl-CoA synthetase 0.0026 0.0499 1
Trichomonas vaginalis ap endonuclease, putative 0.0021 0.0322 1
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0026 0.0499 1
Brugia malayi AMP-binding enzyme family protein 0.0026 0.0499 0.0499
Plasmodium falciparum glutathione reductase 0.0051 0.1506 1
Schistosoma mansoni ap endonuclease 0.0021 0.0322 0.0199
Entamoeba histolytica acyl-CoA synthetase, putative 0.0026 0.0499 0.0767
Plasmodium falciparum acyl-CoA synthetase 0.0019 0.0243 0.043
Mycobacterium ulcerans hypothetical protein 0.0026 0.0499 1
Entamoeba histolytica hypothetical protein 0.008 0.2622 1
Trypanosoma brucei trypanothione reductase 0.0051 0.1506 1
Plasmodium vivax acyl-CoA synthetase, putative 0.0019 0.0243 0.043
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0021 0.0322 1
Trichomonas vaginalis ap endonuclease, putative 0.0021 0.0322 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.152 0.1952
Brugia malayi glutathione reductase 0.0051 0.1506 0.1506
Echinococcus granulosus geminin 0.0191 0.702 0.6964
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.013 0.4607 1
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0021 0.0322 0.0139
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0018 0.0201 0.0035
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0052 0.152 0.152
Trypanosoma cruzi trypanothione reductase, putative 0.0051 0.1506 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.152 0.1359
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0021 0.0322 0.1033
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0019 0.0243 0.1815
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0021 0.0322 0.0082
Echinococcus granulosus survival motor neuron protein 1 0.0267 1 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0052 0.152 0.1309
Loa Loa (eye worm) hypothetical protein 0.0026 0.0499 0.0262
Schistosoma mansoni hypothetical protein 0.008 0.2622 0.3565
Toxoplasma gondii thioredoxin reductase 0.0051 0.1506 1
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0018 0.0186 0.0186
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.152 0.1359
Schistosoma mansoni hypothetical protein 0.0054 0.163 0.2114
Brugia malayi hypothetical protein 0.008 0.2622 0.2622
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0019 0.0243 0.0128
Entamoeba histolytica acyl-coA synthetase, putative 0.0026 0.0499 0.0767
Toxoplasma gondii exonuclease III APE 0.0021 0.0322 0.1033
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0026 0.0499 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0026 0.0499 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0021 0.0322 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0021 0.0322 0.1033
Brugia malayi Thioredoxin reductase 0.0051 0.1506 0.1506
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0019 0.0243 1
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0117 0.4093 0.8749
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0117 0.4093 0.8837
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.152 0.1952
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0021 0.0322 1
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0021 0.0322 0.1033
Echinococcus multilocularis thioredoxin glutathione reductase 0.0051 0.1506 0.1345
Entamoeba histolytica hypothetical protein 0.008 0.2622 1
Entamoeba histolytica hypothetical protein 0.008 0.2622 1
Mycobacterium tuberculosis Probable oxidoreductase 0.013 0.4607 1
Schistosoma mansoni survival motor neuron protein 0.0054 0.163 0.2114
Schistosoma mansoni hypothetical protein 0.0191 0.702 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0026 0.0499 0.237
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.008 0.2622 0.2483
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0018 0.0201 0.0035
Echinococcus multilocularis survival motor neuron protein 1 0.0267 1 1
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0026 0.0499 1
Mycobacterium tuberculosis Probable dehydrogenase 0.0117 0.4093 0.8837
Plasmodium vivax thioredoxin reductase, putative 0.0051 0.1506 1
Loa Loa (eye worm) glutathione reductase 0.0051 0.1506 0.1294
Schistosoma mansoni hypothetical protein 0.0191 0.702 1
Leishmania major trypanothione reductase 0.0051 0.1506 1
Entamoeba histolytica acyl-CoA synthetase, putative 0.0026 0.0499 0.0767
Schistosoma mansoni ap endonuclease 0.0021 0.0322 0.0199
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0021 0.0322 0.0139
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0018 0.0201 0.0035
Plasmodium vivax glutathione reductase, putative 0.0051 0.1506 1
Brugia malayi exodeoxyribonuclease III family protein 0.0021 0.0322 0.0322
Schistosoma mansoni transcription factor LCR-F1 0.008 0.2622 0.3565
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0117 0.4093 0.8837
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0117 0.4093 0.8837
Leishmania major 4-coumarate:coa ligase-like protein 0.0026 0.0499 0.237
Brugia malayi AMP-binding enzyme family protein 0.0026 0.0499 0.0499
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0018 0.0201 0.0035
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0021 0.0322 0.1033
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0026 0.0499 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.152 0.1952
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.013 0.4607 1
Loa Loa (eye worm) hypothetical protein 0.0267 1 1
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0026 0.0499 0.0707
Leishmania major 4-coumarate:coa ligase-like protein 0.0026 0.0499 0.237
Mycobacterium ulcerans acyl-CoA synthetase 0.0026 0.0499 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0117 0.4093 0.8837
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.152 0.1359
Echinococcus granulosus thioredoxin glutathione reductase 0.0051 0.1506 0.1345
Mycobacterium tuberculosis Probable reductase 0.0117 0.4093 0.8837
Echinococcus multilocularis geminin 0.0191 0.702 0.6964
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.152 0.1359
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.008 0.2622 0.2483
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0021 0.0322 0.1033
Entamoeba histolytica hypothetical protein 0.008 0.2622 1
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0021 0.0322 0.1033
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0021 0.0322 0.0308
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0026 0.0499 0.0707
Loa Loa (eye worm) hypothetical protein 0.0026 0.0499 0.0262
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0051 0.1506 0.2985
Loa Loa (eye worm) thioredoxin reductase 0.0051 0.1506 0.1294
Onchocerca volvulus 0.0054 0.163 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.2512 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

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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