Detailed information for compound 1495800

Basic information

Technical information
  • TDR Targets ID: 1495800
  • Name: N-[2-(cyclopentylamino)-2-oxoethyl]-4,8-dimet hyl-2-oxo-N-(phenylmethyl)-3H-pyrido[2,1-b]py rimidine-4-carboxamide
  • MW: 434.531 | Formula: C25H30N4O3
  • H donors: 1 H acceptors: 3 LogP: 1.73 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(CN(C(=O)C1(C)CC(=O)N=c2n1ccc(c2)C)Cc1ccccc1)NC1CCCC1
  • InChi: 1S/C25H30N4O3/c1-18-12-13-29-21(14-18)27-22(30)15-25(29,2)24(32)28(16-19-8-4-3-5-9-19)17-23(31)26-20-10-6-7-11-20/h3-5,8-9,12-14,20H,6-7,10-11,15-17H2,1-2H3,(H,26,31)
  • InChiKey: XWFULUMEKSHGCG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[2-(cyclopentylamino)-2-oxo-ethyl]-4,8-dimethyl-2-oxo-N-(phenylmethyl)-3H-pyrido[2,1-b]pyrimidine-4-carboxamide
  • N-(benzyl)-N-[2-(cyclopentylamino)-2-keto-ethyl]-2-keto-4,8-dimethyl-3H-pyrido[2,1-b]pyrimidine-4-carboxamide
  • ASN 06744248

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Thioredoxin reductase 1, cytoplasmic Starlite/ChEMBL No references
Saccharomyces cerevisiae Ste24p Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Cryptosporidium hominis thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania braziliensis CAAX prenyl protease 1, putative,metallo-peptidase, Clan M-, Family M48 Get druggable targets OG5_127953 All targets in OG5_127953
Cryptosporidium parvum conserved hypothetical protein Get druggable targets OG5_127953 All targets in OG5_127953
Babesia bovis thiodoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania infantum CAAX prenyl protease 1, putative,metallo-peptidase, Clan M-, Family M48 Get druggable targets OG5_127953 All targets in OG5_127953
Brugia malayi glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania mexicana trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania major trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr Get druggable targets OG5_126785 All targets in OG5_126785
Brugia malayi Peptidase family M48 containing protein Get druggable targets OG5_127953 All targets in OG5_127953
Theileria parva thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma cruzi trypanothione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma congolense metallo- peptidase, Clan M- Family M48 Get druggable targets OG5_127953 All targets in OG5_127953
Plasmodium falciparum thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Theileria parva CAAX prenyl protease 1, putative Get druggable targets OG5_127953 All targets in OG5_127953
Plasmodium knowlesi glutathione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Candida albicans similar to S. cerevisiae GLR1 (YPL091W) glutathione oxidoreductase Get druggable targets OG5_126785 All targets in OG5_126785
Schistosoma japonicum ko:K06013 STE24 endopeptidase [EC3.4.24.84], putative Get druggable targets OG5_127953 All targets in OG5_127953
Echinococcus multilocularis thioredoxin glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Schistosoma japonicum ko:K00384 thioredoxin reductase (NADPH) [EC1.8.1.9], putative Get druggable targets OG5_126785 All targets in OG5_126785
Neospora caninum Glutathione reductase, related Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium yoelii glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania braziliensis trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium yoelii thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Echinococcus multilocularis caax prenyl protease 1 Get druggable targets OG5_127953 All targets in OG5_127953
Leishmania infantum trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma congolense trypanothione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Neospora caninum peptidase family M48 domain-containing protein, putative Get druggable targets OG5_127953 All targets in OG5_127953
Trichomonas vaginalis Clan MA, family M48, Ste24 endopeptidase-like metallopeptidase Get druggable targets OG5_127953 All targets in OG5_127953
Schistosoma mansoni farnesylated-protein converting enzyme 1 (M48 family) Get druggable targets OG5_127953 All targets in OG5_127953
Leishmania donovani metallo- peptidase, Clan M- Family M48 Get druggable targets OG5_127953 All targets in OG5_127953
Candida albicans likely metallopeptidase similar to S. cerevisiae STE24 (YJR117W) involved in the proteolytic maturation of a-factor Get druggable targets OG5_127953 All targets in OG5_127953
Leishmania major CAAX prenyl protease 1, putative,metallo-peptidase, Clan M-, Family M48 Get druggable targets OG5_127953 All targets in OG5_127953
Plasmodium knowlesi thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Brugia malayi Thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Echinococcus granulosus thioredoxin glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium berghei glutathione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma brucei gambiense trypanothione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma cruzi metallo- peptidase, Clan M- Family M48 Get druggable targets OG5_127953 All targets in OG5_127953
Candida albicans similar to S. cerevisiae GLR1 (YPL091W) glutathione oxidoreductase Get druggable targets OG5_126785 All targets in OG5_126785
Trichomonas vaginalis Clan MA, family M48, Ste24 endopeptidase-like metallopeptidase Get druggable targets OG5_127953 All targets in OG5_127953
Babesia bovis CAAX metallo endopeptidase, putative Get druggable targets OG5_127953 All targets in OG5_127953
Leishmania donovani trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma brucei trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Loa Loa (eye worm) glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium falciparum glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Echinococcus granulosus caax prenyl protease 1 Get druggable targets OG5_127953 All targets in OG5_127953
Entamoeba histolytica CAAX prenyl protease, putative Get druggable targets OG5_127953 All targets in OG5_127953
Toxoplasma gondii CAAX metallo endopeptidase Get druggable targets OG5_127953 All targets in OG5_127953
Cryptosporidium hominis CAAX prenyl protease Get druggable targets OG5_127953 All targets in OG5_127953
Trypanosoma brucei metallo- peptidase, Clan M- Family M48 Get druggable targets OG5_127953 All targets in OG5_127953
Loa Loa (eye worm) thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma brucei gambiense CAAX prenyl protease 1, putative,metallo- peptidase, Clan M- Family M48 Get druggable targets OG5_127953 All targets in OG5_127953
Plasmodium vivax thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma cruzi CAAX prenyl protease 1, putative Get druggable targets OG5_127953 All targets in OG5_127953
Loa Loa (eye worm) peptidase family M48 containing protein Get druggable targets OG5_127953 All targets in OG5_127953
Cryptosporidium parvum thioredoxin reductase 1 Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania mexicana CAAX prenyl protease 1, putative,metallo-peptidase, Clan M-, Family M48 Get druggable targets OG5_127953 All targets in OG5_127953
Candida albicans likely metallopeptidase similar to S. cerevisiae STE24 (YJR117W) involved in the proteolytic maturation of a-factor Get druggable targets OG5_127953 All targets in OG5_127953
Plasmodium vivax glutathione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Toxoplasma gondii thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium berghei thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Neospora caninum MGC84926 protein, related Get druggable targets OG5_126785 All targets in OG5_126785
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Leishmania infantum dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 466 aa 20.6 %
Plasmodium yoelii dihydrolipoamide dehydrogenase Thioredoxin reductase 1, cytoplasmic   499 aa 540 aa 23.3 %
Plasmodium yoelii dihydrolipoamide dehydrogenase Thioredoxin reductase 1, cytoplasmic   499 aa 465 aa 27.5 %
Leishmania braziliensis acetoin dehydrogenase e3 component-like protein Thioredoxin reductase 1, cytoplasmic   499 aa 499 aa 22.8 %
Plasmodium falciparum glutathione reductase Thioredoxin reductase 1, cytoplasmic   499 aa 500 aa 32.2 %
Trypanosoma congolense dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 492 aa 23.2 %
Trypanosoma congolense dihydrolipoamide dehydrogenase, point mutation, putative Thioredoxin reductase 1, cytoplasmic   499 aa 489 aa 22.7 %
Trypanosoma brucei gambiense dihydrolipoamide dehydrogenase, putative,acetoin dehydrogenase e3 component, putative Thioredoxin reductase 1, cytoplasmic   499 aa 491 aa 23.2 %
Neospora caninum glutathione reductase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 492 aa 32.7 %
Trypanosoma brucei gambiense dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 491 aa 23.6 %
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast Thioredoxin reductase 1, cytoplasmic   499 aa 506 aa 23.7 %
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation Thioredoxin reductase 1, cytoplasmic   499 aa 490 aa 23.5 %
Plasmodium knowlesi dihydrolipoyl dehydrogenase, mitochondrial, putative Thioredoxin reductase 1, cytoplasmic   499 aa 462 aa 25.8 %
Plasmodium falciparum thioredoxin reductase Thioredoxin reductase 1, cytoplasmic   499 aa 511 aa 45.2 %
Plasmodium berghei dihydrolipoyl dehydrogenase, mitochondrial, putative Thioredoxin reductase 1, cytoplasmic   499 aa 465 aa 26.9 %
Leishmania donovani dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 466 aa 20.6 %
Toxoplasma gondii NADPH-glutathione reductase Thioredoxin reductase 1, cytoplasmic   499 aa 529 aa 31.8 %
Plasmodium knowlesi dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin reductase 1, cytoplasmic   499 aa 519 aa 23.7 %
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial Thioredoxin reductase 1, cytoplasmic   499 aa 465 aa 27.3 %
Trypanosoma congolense dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 492 aa 23.2 %
Leishmania infantum acetoin dehydrogenase e3 component-like protein Thioredoxin reductase 1, cytoplasmic   499 aa 497 aa 24.1 %
Leishmania mexicana 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein Thioredoxin reductase 1, cytoplasmic   499 aa 452 aa 25.7 %
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein Thioredoxin reductase 1, cytoplasmic   499 aa 454 aa 25.3 %
Plasmodium berghei dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin reductase 1, cytoplasmic   499 aa 539 aa 22.3 %
Leishmania braziliensis 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein Thioredoxin reductase 1, cytoplasmic   499 aa 450 aa 25.6 %
Trypanosoma brucei gambiense dihydrolipoamide dehydrogenase, point mutation,acetoin dehydrogenase e3 component, putative Thioredoxin reductase 1, cytoplasmic   499 aa 490 aa 23.3 %
Leishmania mexicana acetoin dehydrogenase e3 component-like protein Thioredoxin reductase 1, cytoplasmic   499 aa 499 aa 24.4 %
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative Thioredoxin reductase 1, cytoplasmic   499 aa 460 aa 25.4 %
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 489 aa 22.7 %
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin reductase 1, cytoplasmic   499 aa 518 aa 24.9 %
Leishmania major acetoin dehydrogenase e3 component-like protein Thioredoxin reductase 1, cytoplasmic   499 aa 497 aa 24.1 %
Leishmania braziliensis dihydrolipoamide dehydrogenase Thioredoxin reductase 1, cytoplasmic   499 aa 488 aa 21.9 %
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 489 aa 22.9 %
Onchocerca volvulus Thioredoxin reductase 1, cytoplasmic   499 aa 499 aa 57.3 %
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II Thioredoxin reductase 1, cytoplasmic   499 aa 448 aa 27.2 %
Trypanosoma congolense dihydrolipoamide dehydrogenase, point mutation Thioredoxin reductase 1, cytoplasmic   499 aa 489 aa 22.5 %
Trypanosoma congolense dihydrolipoamide dehydrogenase, point mutation Thioredoxin reductase 1, cytoplasmic   499 aa 489 aa 22.3 %
Trypanosoma brucei dihydrolipoamide dehydrogenase Thioredoxin reductase 1, cytoplasmic   499 aa 492 aa 23.4 %
Neospora caninum hypothetical protein Thioredoxin reductase 1, cytoplasmic   499 aa 448 aa 27.0 %
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 483 aa 23.0 %
Leishmania donovani acetoin dehydrogenase e3 component-like protein Thioredoxin reductase 1, cytoplasmic   499 aa 497 aa 24.1 %
Neospora caninum Dihydrolipoyl dehydrogenase (EC 1.8.1.4), related Thioredoxin reductase 1, cytoplasmic   499 aa 464 aa 24.8 %
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 483 aa 23.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0145 0.7593 1
Plasmodium vivax glutathione reductase, putative 0.0057 0.1937 0.5
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0145 0.7593 1
Plasmodium falciparum thioredoxin reductase 0.0057 0.1937 0.5
Mycobacterium tuberculosis Putative ferredoxin reductase 0.013 0.6655 0.8342
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0145 0.7593 1
Trichomonas vaginalis Clan MA, family M48, Ste24 endopeptidase-like metallopeptidase 0.0082 0.354 1
Brugia malayi Peptidase family M48 containing protein 0.0082 0.354 1
Entamoeba histolytica CAAX prenyl protease, putative 0.0082 0.354 0.5
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.013 0.6655 0.8342
Leishmania major CAAX prenyl protease 1, putative,metallo-peptidase, Clan M-, Family M48 0.0082 0.354 1
Echinococcus granulosus caax prenyl protease 1 0.0082 0.354 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.013 0.6655 0.8342
Toxoplasma gondii CAAX metallo endopeptidase 0.0082 0.354 1
Loa Loa (eye worm) peptidase family M48 containing protein 0.0082 0.354 1
Mycobacterium tuberculosis Probable dehydrogenase 0.013 0.6655 0.8342
Trichomonas vaginalis Clan MA, family M48, Ste24 endopeptidase-like metallopeptidase 0.0082 0.354 1
Plasmodium vivax thioredoxin reductase, putative 0.0057 0.1937 0.5
Trypanosoma cruzi CAAX prenyl protease 1, putative 0.0082 0.354 1
Trypanosoma cruzi metallo- peptidase, Clan M- Family M48 0.0082 0.354 1
Trypanosoma brucei metallo- peptidase, Clan M- Family M48 0.0082 0.354 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.013 0.6655 0.8342
Plasmodium falciparum glutathione reductase 0.0057 0.1937 0.5
Mycobacterium tuberculosis Probable reductase 0.013 0.6655 0.8342
Echinococcus multilocularis caax prenyl protease 1 0.0082 0.354 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0145 0.7593 1

Activities

Activity type Activity value Assay description Source Reference
AC50 (binding) = 11.45 uM PUBCHEM_BIOASSAY: Ste24 Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-03_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618] ChEMBL. No reference
Potency (functional) 15.8489 uM PUBCHEM_BIOASSAY: qHTS Assay for Substrates of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) 31.6228 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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