Detailed information for compound 1395895

Basic information

Technical information
  • TDR Targets ID: 1395895
  • Name: 6-cyclopropyl-2-pyrrolidin-1-yl-4-(trifluorom ethyl)pyridine-3-carbonitrile
  • MW: 281.276 | Formula: C14H14F3N3
  • H donors: 0 H acceptors: 2 LogP: 2.98 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1c(nc(cc1C(F)(F)F)C1CC1)N1CCCC1
  • InChi: 1S/C14H14F3N3/c15-14(16,17)11-7-12(9-3-4-9)19-13(10(11)8-18)20-5-1-2-6-20/h7,9H,1-6H2
  • InChiKey: IQKPKZKBLUCSBG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 6-cyclopropyl-2-1-pyrrolidinyl-4-(trifluoromethyl)-3-pyridinecarbonitrile
  • 6-cyclopropyl-2-pyrrolidin-1-yl-4-(trifluoromethyl)nicotinonitrile
  • 5N-369S
  • MLS000540550
  • SMR000125808
  • 6-cyclopropyl-2-(1-pyrrolidinyl)-4-(trifluoromethyl)nicotinonitrile

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Homo sapiens lamin A/C Starlite/ChEMBL No references
Homo sapiens core-binding factor, beta subunit No references
Homo sapiens runt-related transcription factor 1 Starlite/ChEMBL No references
Homo sapiens tyrosyl-DNA phosphodiesterase 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase Get druggable targets OG5_129037 All targets in OG5_129037
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Trypanosoma brucei gambiense tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Cryptosporidium parvum tyrosyl-DNA phodphodiesterase 1 (tdp1) Get druggable targets OG5_129037 All targets in OG5_129037
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein Get druggable targets OG5_129037 All targets in OG5_129037
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania donovani tyrosyl-DNA phosphodiesterase-like protein Get druggable targets OG5_129037 All targets in OG5_129037
Leishmania braziliensis tyrosyl-DNA phosphodiesterase, putative;with=GeneDB:LinJ33_V3.3210 Get druggable targets OG5_129037 All targets in OG5_129037
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi hypothetical protein Get druggable targets OG5_133916 All targets in OG5_133916
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
Leishmania major tyrosyl-DNA phosphodiesterase 1 Get druggable targets OG5_129037 All targets in OG5_129037
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_133916 All targets in OG5_133916
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 Get druggable targets OG5_129037 All targets in OG5_129037
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania infantum tyrosyl-DNA phosphodiesterase 1 Get druggable targets OG5_129037 All targets in OG5_129037
Schistosoma mansoni tyrosyl-DNA phosphodiesterase Get druggable targets OG5_129037 All targets in OG5_129037
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_129037 All targets in OG5_129037
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 Get druggable targets OG5_129037 All targets in OG5_129037
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K01113 phosphodiesterase/alkaline phosphatase D [EC3.1.4.1], putative Get druggable targets OG5_129037 All targets in OG5_129037
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative Get druggable targets OG5_129037 All targets in OG5_129037
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133916 All targets in OG5_133916
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133916 All targets in OG5_133916
Leishmania mexicana tyrosyl-DNA phosphodiesterase-like protein Get druggable targets OG5_129037 All targets in OG5_129037
Echinococcus granulosus transcription factor Dp 1 Get druggable targets OG5_129037 All targets in OG5_129037
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis transcription factor Dp 1 Get druggable targets OG5_129037 All targets in OG5_129037
Trypanosoma congolense tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
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 hypothetical protein 0.0535 0.1366 0.2939
Echinococcus granulosus transcription factor Dp 1 0.0046 0.0039 0.0079
Echinococcus multilocularis purine nucleoside phosphorylase 0.0543 0.1388 0.2985
Echinococcus multilocularis uridine phosphorylase 1 0.0543 0.1388 0.2985
Echinococcus multilocularis purine nucleoside phosphorylase 0.0543 0.1388 0.2985
Schistosoma mansoni methylthioadenosine phosphorylase 0.1742 0.4645 1
Trypanosoma brucei uridine phosphorylase 0.0543 0.1388 0.2786
Toxoplasma gondii phosphorylase family protein 0.0543 0.1388 0.5
Schistosoma mansoni methylthioadenosine phosphorylase 0.1742 0.4645 1
Mycobacterium leprae probable uridine phosphorylase 0.0543 0.1388 0.5
Mycobacterium leprae Probable purine nucleoside phosphorylase DeoD (INOSINE PHOSPHORYLASE) (PNP) 0.0543 0.1388 0.5
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.008 0.013 0.0276
Echinococcus granulosus purine nucleoside phosphorylase 0.0543 0.1388 0.2985
Leishmania major methylthioadenosine phosphorylase, putative 0.1742 0.4645 1
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0543 0.1388 0.1274
Echinococcus granulosus purine nucleoside phosphorylase 0.0543 0.1388 0.2985
Chlamydia trachomatis AMP nucleosidase 0.0543 0.1388 0.5
Loa Loa (eye worm) S-methyl-5'-thioadenosine phosphorylase MTAP 0.1742 0.4645 1
Echinococcus multilocularis methylthioadenosine phosphorylase 0.1742 0.4645 1
Schistosoma mansoni uridine phosphorylase 0.0543 0.1388 0.2985
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.008 0.013 0.0276
Trypanosoma cruzi methylthioadenosine phosphorylase, putative 0.1742 0.4645 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.0002 0.0003
Echinococcus granulosus purine nucleoside phosphorylase 0.0543 0.1388 0.2985
Echinococcus granulosus purine nucleoside phosphorylase 0.0543 0.1388 0.2985
Schistosoma mansoni purine nucleoside phosphorylase 0.0543 0.1388 0.2985
Echinococcus multilocularis transcription factor Dp 1 0.0046 0.0039 0.0079
Echinococcus granulosus purine nucleoside phosphorylase 0.0543 0.1388 0.2985
Schistosoma mansoni uridine phosphorylase 0.0543 0.1388 0.2985
Mycobacterium ulcerans 5'-methylthioadenosine phosphorylase 0.1742 0.4645 0.3782
Onchocerca volvulus Purine nucleoside phosphorylase homolog 0.0543 0.1388 1
Schistosoma mansoni methylthioadenosine phosphorylase 0.0543 0.1388 0.2985
Loa Loa (eye worm) uridine phosphorylase 0.0543 0.1388 0.2988
Trypanosoma brucei methylthioadenosine phosphorylase, putative 0.1742 0.4645 1
Echinococcus granulosus purine nucleoside phosphorylase 0.0543 0.1388 0.2985
Echinococcus multilocularis purine nucleoside phosphorylase 0.0543 0.1388 0.2985
Loa Loa (eye worm) intermediate filament protein 0.0033 0.0002 0.0003
Trypanosoma cruzi nucleoside phosphorylase, putative 0.0543 0.1388 0.2786
Echinococcus granulosus purine nucleoside phosphorylase 0.0543 0.1388 0.2985
Loa Loa (eye worm) hypothetical protein 0.0535 0.1366 0.2942
Brugia malayi MTAP 0.1742 0.4645 1
Brugia malayi purine nucleoside phosphorylase I, inosine and guanosine-specific family protein 0.0543 0.1388 0.2985
Loa Loa (eye worm) runx1 0.0067 0.0095 0.0205
Schistosoma mansoni purine nucleoside phosphorylase 0.0543 0.1388 0.2985
Brugia malayi uridine phosphorylase family protein 0.0543 0.1388 0.2985
Trypanosoma cruzi nucleoside phosphorylase, putative 0.0543 0.1388 0.2786
Echinococcus multilocularis purine nucleoside phosphorylase 0.0543 0.1388 0.2985
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0543 0.1388 0.1274
Entamoeba histolytica hypothetical protein 0.0543 0.1388 0.1274
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.008 0.013 0.0276
Schistosoma mansoni lozenge 0.0067 0.0095 0.0202
Toxoplasma gondii Purine nucleoside phosphorylase 0.0543 0.1388 0.5
Echinococcus granulosus methylthioadenosine phosphorylase 0.1742 0.4645 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.0543 0.1388 0.2985
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0543 0.1388 0.1274
Toxoplasma gondii phosphorylase family protein 0.0543 0.1388 0.5
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0979 0.2574 0.5539
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.008 0.013 0.0279
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.008 0.013 0.0276
Onchocerca volvulus 0.0535 0.1366 0.9846
Trypanosoma cruzi nucleoside phosphorylase, putative 0.0543 0.1388 0.2786
Plasmodium falciparum purine nucleoside phosphorylase 0.0543 0.1388 0.5
Trypanosoma cruzi methylthioadenosine phosphorylase, putative 0.1742 0.4645 1
Mycobacterium tuberculosis Probable 5'-methylthioadenosine phosphorylase Pnp (MTA phosphorylase) 0.1199 0.317 0.207
Loa Loa (eye worm) hypothetical protein 0.0535 0.1366 0.2942
Echinococcus granulosus uridine phosphorylase 1 0.0543 0.1388 0.2985
Echinococcus multilocularis Protein lozenge 0.0067 0.0095 0.0202
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0543 0.1388 0.1274
Echinococcus multilocularis purine nucleoside phosphorylase 0.0543 0.1388 0.2985
Echinococcus granulosus purine nucleoside phosphorylase 0.0543 0.1388 0.2985
Leishmania major nucleoside phosphorylase-like protein 0.0543 0.1388 0.2786
Loa Loa (eye worm) hypothetical protein 0.0033 0.0002 0.0003
Plasmodium vivax purine nucleoside phosphorylase, putative 0.0543 0.1388 0.5
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0543 0.1388 0.1274

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.3323 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (binding) = 10 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.5821 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) = 14.1254 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) 17.7828 uM PUBCHEM_BIOASSAY: qHTS Assay for Compounds Blocking the Interaction Between CBF-beta and RUNX1 for the Treatment of Acute Myeloid Leukemia. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1484, AID504370, AID504374, AID504375] ChEMBL. No reference
Potency (functional) = 28.1838 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) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)] ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] ChEMBL. No reference
Potency (functional) 28.1838 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 29.0929 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) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 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) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Fluorescein Labeled MLL-derived Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 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) = 50.1187 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ] ChEMBL. No reference
Potency (functional) = 50.1187 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum 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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