Detailed information for compound 209056

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 262.308 | Formula: C13H18N4O2
  • H donors: 4 H acceptors: 2 LogP: -1.74 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCc1cc(cc(c1)CO)CC1CN=C(N=C1N)N
  • InChi: 1S/C13H18N4O2/c14-12-11(5-16-13(15)17-12)4-8-1-9(6-18)3-10(2-8)7-19/h1-3,11,18-19H,4-7H2,(H4,14,15,16,17)
  • InChiKey: PYTYTJYUKZXVCB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli Dihydrofolate reductase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Candida albicans hypothetical protein Dihydrofolate reductase   157 aa 149 aa 29.5 %
Cryptosporidium parvum dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   157 aa 169 aa 32.0 %
Onchocerca volvulus Putative dihydrofolate reductase Dihydrofolate reductase   157 aa 178 aa 23.6 %
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) Dihydrofolate reductase   157 aa 158 aa 29.1 %
Schistosoma mansoni dihydrofolate reductase Dihydrofolate reductase   157 aa 147 aa 28.6 %
Cryptosporidium parvum mannose-1-phosphate guanylyltransferase Dihydrofolate reductase   157 aa 139 aa 27.3 %
Onchocerca volvulus Germline survival defective-1 homolog Dihydrofolate reductase   157 aa 165 aa 24.8 %
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) Dihydrofolate reductase   157 aa 160 aa 29.4 %
Candida albicans dihydrofolate reductase Dihydrofolate reductase   157 aa 149 aa 29.5 %
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   157 aa 137 aa 29.2 %
Babesia bovis dihydrofolate reductase/thymidilate synthase Dihydrofolate reductase   157 aa 178 aa 23.6 %
Leishmania infantum dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   157 aa 172 aa 23.3 %
Chlamydia trachomatis dihydrofolate reductase Dihydrofolate reductase   157 aa 133 aa 24.8 %
Candida albicans dihydrofolate reductase Dihydrofolate reductase   157 aa 149 aa 29.5 %
Leishmania donovani serine carboxypeptidase (CBP1), putative Dihydrofolate reductase   157 aa 159 aa 23.3 %
Leishmania donovani dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   157 aa 172 aa 23.3 %
Mycobacterium ulcerans dihydrofolate reductase DfrA Dihydrofolate reductase   157 aa 159 aa 28.3 %
Leishmania mexicana dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   157 aa 172 aa 23.8 %
Plasmodium yoelii hypothetical protein Dihydrofolate reductase   157 aa 132 aa 24.2 %
Trypanosoma cruzi ATP- dependent RNA helicase, putative Dihydrofolate reductase   157 aa 140 aa 22.9 %
Theileria parva dihydrofolate reductase-thymidylate synthase, putative Dihydrofolate reductase   157 aa 165 aa 24.2 %
Plasmodium vivax hypothetical protein, conserved Dihydrofolate reductase   157 aa 127 aa 26.8 %
Trypanosoma brucei gambiense dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   157 aa 156 aa 27.6 %
Dictyostelium discoideum dihydrofolate reductase Dihydrofolate reductase   157 aa 146 aa 27.4 %
Leishmania braziliensis dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   157 aa 172 aa 23.3 %
Leishmania major serine carboxypeptidase (CBP1), putative,serine peptidase, Clan SC, Family S10 Dihydrofolate reductase   157 aa 159 aa 21.4 %
Leishmania infantum serine carboxypeptidase (CBP1), putative,serine peptidase, Clan SC, Family S10 Dihydrofolate reductase   157 aa 159 aa 23.3 %
Cryptosporidium hominis chain A, crystal structure of Dhfr Dihydrofolate reductase   157 aa 171 aa 32.2 %
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   157 aa 156 aa 27.6 %
Plasmodium falciparum dihydrofolate synthase/folylpolyglutamate synthase Dihydrofolate reductase   157 aa 127 aa 19.7 %
Cryptosporidium hominis GDP-mannose pyrophosphorylase (4N40) Dihydrofolate reductase   157 aa 139 aa 28.1 %
Leishmania major dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   157 aa 172 aa 23.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0408 1
Schistosoma mansoni cpg binding protein 0.0029 0.3313 0.3313
Echinococcus granulosus dihydrofolate reductase 0.0079 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.5539 0.5539
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0004 0.0096 0.0096
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.5539 0.5309
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0079 1 0.5
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0079 1 0.5
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0079 1 0.5
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0079 1 1
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0079 1 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0408 1
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0408 1
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0006 0.0408 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.5539 0.5539
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0408 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.5539 0.5193
Loa Loa (eye worm) CXXC zinc finger family protein 0.0029 0.3313 0.2795
Brugia malayi Dihydrofolate reductase 0.0079 1 1
Loa Loa (eye worm) dihydrofolate reductase 0.0079 1 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0007 0.049 0.049
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0408 1
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0079 1 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0408 1
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0408 1
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0079 1 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.5539 0.5539
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0079 1 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0408 1
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0408 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0408 1
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0408 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0061 0.7523 0.7523
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0719 0.0241
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.5539 0.5309
Echinococcus multilocularis cpg binding protein 0.003 0.3527 0.3193
Trichomonas vaginalis helicase, putative 0.0006 0.0408 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.5539 0.5309
Entamoeba histolytica hypothetical protein 0.0003 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0408 1
Echinococcus multilocularis dihydrofolate reductase 0.0079 1 1
Schistosoma mansoni cpg binding protein 0.003 0.3527 0.3527
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0408 1
Brugia malayi CXXC zinc finger family protein 0.0029 0.3313 0.2806
Chlamydia trachomatis dihydrofolate reductase 0.0079 1 0.5
Schistosoma mansoni cpg binding protein 0.003 0.3527 0.3527
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.5539 0.5309
Onchocerca volvulus 0.0029 0.3313 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0408 1
Schistosoma mansoni dihydrofolate reductase 0.0079 1 1
Echinococcus granulosus cpg binding protein 0.003 0.3527 0.3193
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.5539 0.5201
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0408 1
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0719 0.0241
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0079 1 1
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0006 0.0408 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 6.31 Negative logarithm of inhibition constant (-log Ki) of the compound against Dihydrofolate reductase in Escherichia coli ChEMBL. 8784450
Log 1/Ki (binding) = 6.31 Negative logarithm of inhibition constant (-log Ki) of the compound against Dihydrofolate reductase in Escherichia coli ChEMBL. 8784450

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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