Detailed information for compound 980693

Basic information

Technical information
  • TDR Targets ID: 980693
  • Name: N-[(4-chlorophenyl)methyl]-2-[[[(2R)-2-hydrox y-2-pyridin-2-ylethyl]-methylamino]methyl]-7- methyl-4-oxofuro[3,2-e]pyridine-5-carboxamide
  • MW: 480.943 | Formula: C25H25ClN4O4
  • H donors: 2 H acceptors: 4 LogP: 2.94 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(C[C@H](c1ccccn1)O)Cc1cc2c(o1)n(C)cc(c2=O)C(=O)NCc1ccc(cc1)Cl
  • InChi: 1S/C25H25ClN4O4/c1-29(15-22(31)21-5-3-4-10-27-21)13-18-11-19-23(32)20(14-30(2)25(19)34-18)24(33)28-12-16-6-8-17(26)9-7-16/h3-11,14,22,31H,12-13,15H2,1-2H3,(H,28,33)/t22-/m1/s1
  • InChiKey: WWIRUPXBOJTXFO-JOCHJYFZSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[(4-chlorophenyl)methyl]-2-[[[(2R)-2-hydroxy-2-(2-pyridyl)ethyl]-methyl-amino]methyl]-7-methyl-4-oxo-furo[3,2-e]pyridine-5-carboxamide
  • N-[(4-chlorophenyl)methyl]-2-[[[(2R)-2-hydroxy-2-(2-pyridyl)ethyl]-methylamino]methyl]-7-methyl-4-oxo-5-furo[3,2-e]pyridinecarboxamide
  • N-(4-chlorobenzyl)-2-[[[(2R)-2-hydroxy-2-(2-pyridyl)ethyl]-methyl-amino]methyl]-4-keto-7-methyl-furo[3,2-e]pyridine-5-carboxamide
  • N-[(4-chlorophenyl)methyl]-2-[[[(2R)-2-hydroxy-2-pyridin-2-yl-ethyl]-methyl-amino]methyl]-7-methyl-4-oxo-furo[3,2-e]pyridine-5-carboxamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Human herpesvirus 1 (strain KOS) (HHV-1) (Human herpes simplex virus1) DNA polymerase catalytic subunit Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Toxoplasma gondii DNA polymerase Get druggable targets OG5_127429 All targets in OG5_127429
Entamoeba histolytica DNA polymerase delta catalytic subunit, putative Get druggable targets OG5_127429 All targets in OG5_127429
Neospora caninum DNA polymerase (EC 2.7.7.7), related Get druggable targets OG5_127429 All targets in OG5_127429
Plasmodium berghei DNA polymerase delta catalytic subunit, putative Get druggable targets OG5_127429 All targets in OG5_127429
Trypanosoma brucei DNA polymerase delta catalytic subunit, putative Get druggable targets OG5_127429 All targets in OG5_127429
Leishmania braziliensis DNA polymerase delta catalytic subunit, putative Get druggable targets OG5_127429 All targets in OG5_127429
Trypanosoma cruzi DNA polymerase delta catalytic subunit, putative Get druggable targets OG5_127429 All targets in OG5_127429
Trypanosoma cruzi DNA polymerase delta catalytic subunit, putative Get druggable targets OG5_127429 All targets in OG5_127429
Schistosoma japonicum ko:K02327 DNA polymerase delta subunit 1, putative Get druggable targets OG5_127429 All targets in OG5_127429
Cryptosporidium parvum DNA polymerase delta catalytic subunit. DNAQ-like 3-5 exonuclease; RNAseH fold Get druggable targets OG5_127429 All targets in OG5_127429
Trypanosoma congolense DNA polymerase delta catalytic subunit, putative Get druggable targets OG5_127429 All targets in OG5_127429
Loa Loa (eye worm) DNA-directed DNA polymerase III Get druggable targets OG5_127429 All targets in OG5_127429
Leishmania infantum DNA polymerase delta catalytic subunit, putative Get druggable targets OG5_127429 All targets in OG5_127429
Schistosoma mansoni DNA polymerase delta catalytic subunit Get druggable targets OG5_127429 All targets in OG5_127429
Leishmania donovani DNA polymerase delta catalytic subunit, putative Get druggable targets OG5_127429 All targets in OG5_127429
Leishmania major DNA polymerase delta catalytic subunit, putative Get druggable targets OG5_127429 All targets in OG5_127429
Echinococcus multilocularis DNA polymerase delta catalytic subunit Get druggable targets OG5_127429 All targets in OG5_127429
Trichomonas vaginalis DNA polymerase zeta catalytic subunit, putative Get druggable targets OG5_127429 All targets in OG5_127429
Leishmania mexicana DNA polymerase delta catalytic subunit, putative Get druggable targets OG5_127429 All targets in OG5_127429
Cryptosporidium hominis DNA polymerase family B subunit Get druggable targets OG5_127429 All targets in OG5_127429
Candida albicans N terminus of DNA-directed DNA polymerase III (delta) Get druggable targets OG5_127429 All targets in OG5_127429
Echinococcus granulosus DNA polymerase delta catalytic subunit Get druggable targets OG5_127429 All targets in OG5_127429
Brugia malayi DNA polymerase delta catalytic subunit Get druggable targets OG5_127429 All targets in OG5_127429
Trypanosoma brucei gambiense DNA polymerase delta catalytic subunit, putative Get druggable targets OG5_127429 All targets in OG5_127429
Babesia bovis DNA polymerase delta subunit Get druggable targets OG5_127429 All targets in OG5_127429
Plasmodium knowlesi DNA polymerase delta catalytic subunit, putative Get druggable targets OG5_127429 All targets in OG5_127429
Plasmodium falciparum DNA polymerase delta catalytic subunit Get druggable targets OG5_127429 All targets in OG5_127429
Theileria parva DNA polymerase delta catalytic subunit, putative Get druggable targets OG5_127429 All targets in OG5_127429
Candida albicans hypothetical protein Get druggable targets OG5_127429 All targets in OG5_127429
Plasmodium yoelii DNA polymerase delta catalytic subunit Get druggable targets OG5_127429 All targets in OG5_127429
Candida albicans N terminus of DNA-directed DNA polymerase III (delta) Get druggable targets OG5_127429 All targets in OG5_127429
Onchocerca volvulus DNA polymerase delta catalytic subunit homolog Get druggable targets OG5_127429 All targets in OG5_127429
Plasmodium vivax DNA polymerase delta catalytic subunit, putative Get druggable targets OG5_127429 All targets in OG5_127429
Giardia lamblia DNA polymerase delta, catalytic subunit Get druggable targets OG5_127429 All targets in OG5_127429
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
Leishmania major guanosine monophosphate reductase 0.0242 1 1
Echinococcus granulosus inosine 5' monophosphate dehydrogenase 2 0.0242 1 1
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0242 1 1
Trypanosoma cruzi GMP reductase 0.0242 1 1
Trichomonas vaginalis DNA polymerase zeta catalytic subunit, putative 0.0069 0.068 0.5
Trypanosoma brucei GMP reductase 0.0242 1 1
Mycobacterium tuberculosis Probable inosine-5'-monophosphate dehydrogenase GuaB2 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase 0.0242 1 1
Giardia lamblia DNA polymerase delta, catalytic subunit 0.0069 0.068 0.5
Plasmodium falciparum inosine-5'-monophosphate dehydrogenase 0.0228 0.9226 1
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0242 1 1
Schistosoma mansoni inosine-5-monophosphate dehydrogenase 0.0242 1 1
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB2 (IMP dehydrogenase) (IMPDH) (IMPD) 0.0242 1 1
Echinococcus multilocularis inosine 5' monophosphate dehydrogenase 2 0.0242 1 1
Entamoeba histolytica DNA polymerase delta catalytic subunit, putative 0.0069 0.068 0.5
Trypanosoma cruzi GMP reductase 0.0242 1 1
Loa Loa (eye worm) IMP dehydrogenase 1 0.0242 1 1
Trypanosoma cruzi DNA polymerase delta catalytic subunit, putative 0.0069 0.068 0.068
Brugia malayi inosine-5'-monophosphate dehydrogenase 0.0101 0.2383 0.1827
Wolbachia endosymbiont of Brugia malayi IMP dehydrogenase 0.0242 1 0.5
Onchocerca volvulus Putative GMP reductase 0.0101 0.2383 1
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB3 (IMP dehydrogenase 2) (inosinic acid dehydrogenase) (inosinate dehydrogena 0.0127 0.381 0.0954
Mycobacterium ulcerans inosine 5-monophosphate dehydrogenase 0.0228 0.9226 0.8869
Mycobacterium ulcerans inosine 5'-monophosphate dehydrogenase 0.0242 1 1
Trypanosoma brucei inosine-5'-monophosphate dehydrogenase 0.0242 1 1
Toxoplasma gondii IMP dehydrogenas 0.0242 1 1
Brugia malayi GMP reductase 0.0101 0.2383 0.1827
Brugia malayi inosine-5'-monophosphate dehydrogenase 0.0101 0.2383 0.1827
Leishmania major inosine-5-monophosphate dehydrogenase 0.0242 1 1
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0242 1 1
Loa Loa (eye worm) GMP reductase 0.0101 0.2383 0.1827
Plasmodium vivax inosine-5'-monophosphate dehydrogenase, putative 0.0228 0.9226 1

Activities

Activity type Activity value Assay description Source Reference
CC50 (ADMET) > 100 uM Cytotoxicity against HFF cells after 3 days by neutral red dye uptake assay ChEMBL. 18595689
IC50 (binding) = 350 nM Inhibition of HSV1 DNA polymerase by scintillation proximity assay ChEMBL. 18595689

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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