Detailed information for compound 1412479

Basic information

Technical information
  • TDR Targets ID: 1412479
  • Name: N-cyclopropyl-3-[1-[[4-(4-hydroxybut-1-ynyl)p henyl]methyl]piperidin-4-yl]propanamide
  • MW: 354.486 | Formula: C22H30N2O2
  • H donors: 2 H acceptors: 2 LogP: 2.63 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCC#Cc1ccc(cc1)CN1CCC(CC1)CCC(=O)NC1CC1
  • InChi: 1S/C22H30N2O2/c25-16-2-1-3-18-4-6-20(7-5-18)17-24-14-12-19(13-15-24)8-11-22(26)23-21-9-10-21/h4-7,19,21,25H,2,8-17H2,(H,23,26)
  • InChiKey: GQDLIEYPOSDKIN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-cyclopropyl-3-[1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-4-piperidyl]propanamide
  • N-cyclopropyl-3-[1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-4-piperidinyl]propanamide
  • N-cyclopropyl-3-[1-[4-(4-hydroxybut-1-ynyl)benzyl]-4-piperidyl]propionamide
  • MLS001008636
  • N-cyclopropyl-3-{1-[4-(4-hydroxybut-1-yn-1-yl)benzyl]piperidin-4-yl}propanamide
  • SMR000495218

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus ras gtpase 0.0137 0.0687 0.0623
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.0094 0.0094
Mycobacterium tuberculosis Conserved hypothetical protein 0.0073 0.0191 0.0584
Loa Loa (eye worm) translation initiation factor 4E 0.1355 1 1
Echinococcus granulosus hypoxanthine guanine phosphoribosyltransferase 0.0096 0.0368 0.0303
Trypanosoma brucei cAMP phosphodiesterase A, putative 0.0143 0.0728 0.0665
Leishmania major eukaryotic translation initiation factor 4e, putative 0.0162 0.0872 0.081
Mycobacterium ulcerans hypoxanthine-guanine phosphoribosyltransferase Hpt 0.0096 0.0368 1
Echinococcus granulosus calcium:calmodulin dependent 3'5' cyclic 0.0143 0.0728 0.0665
Trypanosoma brucei hypoxanthine-guanine phosphoribosyltransferase, putative 0.0096 0.0368 0.0303
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0071 0.018 0.0113
Echinococcus granulosus eukaryotic translation initiation factor 4E type 0.0162 0.0872 0.081
Brugia malayi eukaryotic translation initiation factor 4E-1 0.0162 0.0872 0.0872
Giardia lamblia Guanine phosphoribosyltransferase 0.0096 0.0368 0.3736
Trypanosoma cruzi Eukaryotic translation initiation factor 4E-1 0.1355 1 1
Leishmania major cAMP-specific phosphodiesterase, putative 0.0271 0.1713 0.1657
Echinococcus multilocularis geminin 0.0205 0.1202 0.1142
Onchocerca volvulus 0.0096 0.0368 0.4221
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.1355 1 1
Leishmania major xanthine phosphoribosyltransferase 0.0096 0.0368 0.0303
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0143 0.0728 0.0665
Echinococcus granulosus expressed protein 0.0368 0.2448 0.2397
Leishmania major eukaryotic translation initiation factor eIF-4E, putative 0.1355 1 1
Trichomonas vaginalis hypothetical protein 0.0162 0.0872 0.081
Brugia malayi Phosphoribosyl transferase domain containing protein 0.0096 0.0368 0.0368
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.1355 1 1
Plasmodium vivax hypothetical protein, conserved 0.0162 0.0872 1
Giardia lamblia hypothetical protein 0.0162 0.0872 1
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.0162 0.0872 0.081
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0056 0.0068 0.0068
Echinococcus granulosus eukaryotic translation initiation factor 4E 0.1355 1 1
Toxoplasma gondii hypothetical protein 0.0162 0.0872 0.081
Trypanosoma cruzi eukaryotic translation initiation factor 4E (eIF4E) interacting protein, putative 0.0162 0.0872 0.081
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.0162 0.0872 0.081
Trichomonas vaginalis hypoxanthine-guanine phosphoribosyltransferase, putative 0.0096 0.0368 0.0303
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.0162 0.0872 0.081
Trypanosoma cruzi hypoxanthine-guanine phosphoribosyltransferase, putative 0.0096 0.0368 0.0303
Trypanosoma brucei cAMP-specific phosphodiesterase, putative 0.0271 0.1713 0.1657
Trypanosoma cruzi cAMP-specific phosphodiesterase, putative 0.0271 0.1713 0.1657
Giardia lamblia Hypothetical protein 0.0162 0.0872 1
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0143 0.0728 0.0665
Trichomonas vaginalis conserved hypothetical protein 0.0162 0.0872 0.081
Trypanosoma cruzi Eukaryotic translation initiation factor 4E type 5, putative 0.0162 0.0872 0.081
Echinococcus multilocularis expressed protein 0.0368 0.2448 0.2397
Plasmodium falciparum eukaryotic translation initiation factor 4E, putative 0.0162 0.0872 1
Trypanosoma brucei hypoxanthine-guanine phosphoribosyltransferase 0.0096 0.0368 0.0303
Toxoplasma gondii hypoxanthine-xanthine-guanine phosphoribosyl transferase HXGPRT 0.0096 0.0368 0.0303
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.006 0.0094 0.0027
Giardia lamblia Translation elongation factor 0.0162 0.0872 1
Schistosoma mansoni high-affinity cgmp-specific 35-cyclic phosphodiesterase 0.0056 0.0068 0.0068
Mycobacterium tuberculosis Hypoxanthine-guanine phosphoribosyltransferase Hpt (HGPRT) (HGPRTase) (hypoxanthine phosphoribosyltransferase) (imp pyrophosphor 0.0073 0.0197 0.0617
Schistosoma mansoni hypoxanthine-guanine phosphoribosyltransferase 0.0096 0.0368 0.0368
Trypanosoma brucei Eukaryotic translation initiation factor 4E-4 0.0162 0.0872 0.081
Trypanosoma cruzi hypoxanthine-guanine phosphoribosyltransferase, putative 0.0096 0.0368 0.0303
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.006 0.0094 0.0027
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0056 0.0068 0.0068
Plasmodium vivax hypoxanthine-guanine phosphoribosyltransferase, putative 0.0096 0.0368 0.3736
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.0094 0.0094
Onchocerca volvulus Putative eukaryotic translation initiation factor 4e 0.0162 0.0872 1
Trypanosoma brucei hypoxanthine-guanine phosphoribosyltransferase 0.0096 0.0368 0.0303
Toxoplasma gondii eukaryotic initiation factor-4E, putative 0.1355 1 1
Loa Loa (eye worm) GTP-binding protein 0.0137 0.0687 0.0623
Trichomonas vaginalis eukaryotic translation initiation factor 4E type, putative 0.0162 0.0872 0.081
Trypanosoma brucei Eukaryotic translation initiation factor 4E type 5 0.0162 0.0872 0.081
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.1355 1 1
Trypanosoma cruzi hypoxanthine-guanine phosphoribosyltransferase, putative 0.0096 0.0368 0.0303
Brugia malayi GTP-binding protein 0.0137 0.0687 0.0687
Echinococcus multilocularis calcium:calmodulin dependent 3',5' cyclic 0.0143 0.0728 0.0665
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.1762 1
Schistosoma mansoni calcium/calmodulin-dependent 35-cyclic nucleotide phosphodiesterase 0.0143 0.0728 0.0728
Schistosoma mansoni cgmp-dependent 35-cyclic phosphodiesterase 0.0056 0.0068 0.0068
Trypanosoma cruzi Eukaryotic translation initiation factor 4E-1 0.1355 1 1
Giardia lamblia Hypothetical protein 0.0162 0.0872 1
Leishmania major hypoxanthine-guanine phosphoribosyltransferase 0.0096 0.0368 0.0303
Brugia malayi Probable 3',5'-cyclic phosphodiesterase R153.1, putative 0.0056 0.0068 0.0068
Trichomonas vaginalis eukaryotic translation initiation factor 4E type, putative 0.0162 0.0872 0.081
Leishmania major cAMP phosphodiesterase A, putative;with=GeneDB:LinJ18_V3.1100 0.0143 0.0728 0.0665
Trichomonas vaginalis eukaryotic translation initiation factor 4E type, putative 0.0162 0.0872 0.081
Plasmodium falciparum hypoxanthine-guanine phosphoribosyltransferase 0.0096 0.0368 0.3736
Loa Loa (eye worm) hypothetical protein 0.13 0.9581 0.9578
Schistosoma mansoni eukaryotic translation initiation factor 4e 0.1355 1 1
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.1355 1 1
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.0056 0.0068 0.0068
Trichomonas vaginalis conserved hypothetical protein 0.0162 0.0872 0.081
Schistosoma mansoni hypothetical protein 0.0205 0.1202 0.1202
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0056 0.0068 0.0068
Schistosoma mansoni high-affinity cgmp-specific 35-cyclic phosphodiesterase 0.0056 0.0068 0.0068
Trypanosoma brucei Eukaryotic translation initiation factor 4E-2 0.0162 0.0872 0.081
Echinococcus multilocularis survival motor neuron protein 1 0.0233 0.1418 0.136
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.13 0.9581 0.9581
Echinococcus granulosus calcium:calmodulin dependent 3'5' cyclic 0.0143 0.0728 0.0665
Loa Loa (eye worm) eukaryotic translation initiation factor 4E type 3 0.0162 0.0872 0.081
Leishmania major hypothetical protein, conserved 0.0162 0.0872 0.081
Mycobacterium leprae Probable hypoxanthine-guanine phosphoribosyltransferase Hpt (HGPRT) (HGPRTase) (hypoxanthine phosphoribosyltransferase) (IMP pho 0.0073 0.0197 1
Trypanosoma cruzi cAMP phosphodiesterase A, putative 0.0143 0.0728 0.0665
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.006 0.0094 0.0027
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.0162 0.0872 0.081
Schistosoma mansoni cell polarity protein 0.0137 0.0687 0.0687
Schistosoma mansoni camp/cgmp cyclic nucleotide phosphodiesterase 0.0056 0.0068 0.0068
Brugia malayi hypothetical protein 0.0233 0.1418 0.1418
Plasmodium vivax 3',5'-cyclic nucleotide phosphodiesterase, putative 0.0143 0.0728 0.821
Schistosoma mansoni hypothetical protein 0.0205 0.1202 0.1202
Echinococcus multilocularis calcium:calmodulin dependent 3',5' cyclic 0.0143 0.0728 0.0665
Schistosoma mansoni high-affinity cgmp-specific 35-cyclic phosphodiesterase 0.0056 0.0068 0.0068
Trichomonas vaginalis eukaryotic translation initiation factor 4E type, putative 0.0162 0.0872 0.081
Leishmania major eukaryotic translation initiation factor-like protein 0.1355 1 1
Brugia malayi Probable 3',5'-cyclic phosphodiesterase C32E12.2, putative 0.0056 0.0068 0.0068
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0056 0.0068 0.0068
Trypanosoma cruzi Eukaryotic translation initiation factor 4E-4 0.0162 0.0872 0.081
Leishmania major eukaryotic translation initiation factor-like 0.1355 1 1
Schistosoma mansoni hypoxanthine-guanine phosphoribosyltransferase 0.0096 0.0368 0.0368
Trypanosoma cruzi Eukaryotic translation initiation factor 4E-4 0.0162 0.0872 0.081
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.0162 0.0872 0.081
Entamoeba histolytica eukaryotic translation initiation factor 4E, putative 0.1355 1 1
Schistosoma mansoni camp-specific cyclic nucleotide phosphodiesterase 0.0056 0.0068 0.0068
Echinococcus granulosus hypoxanthine guanine phosphoribosyltransferase 0.0096 0.0368 0.0303
Echinococcus granulosus survival motor neuron protein 1 0.0233 0.1418 0.136
Trypanosoma cruzi Eukaryotic translation initiation factor 4E type 5, putative 0.0162 0.0872 0.081
Loa Loa (eye worm) PDE1B protein 0.0143 0.0728 0.0665
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.0162 0.0872 0.081
Echinococcus multilocularis ras gtpase 0.0137 0.0687 0.0623
Echinococcus multilocularis hypoxanthine guanine phosphoribosyltransferase 0.0096 0.0368 0.0303
Trypanosoma cruzi Eukaryotic translation initiation factor 4E-3 0.0162 0.0872 0.081
Trichomonas vaginalis conserved hypothetical protein 0.0162 0.0872 0.081
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.0162 0.0872 0.081
Trichomonas vaginalis eukaryotic translation initiation factor 4E type, putative 0.0162 0.0872 0.081
Loa Loa (eye worm) eukaryotic translation initiation factor 4E-1 0.0162 0.0872 0.081
Trypanosoma brucei Eukaryotic translation initiation factor 4E-3 0.0162 0.0872 0.081
Entamoeba histolytica eukaryotic translation initiation factor 4E, putative 0.1355 1 1
Schistosoma mansoni cell polarity protein 0.0137 0.0687 0.0687
Trypanosoma cruzi eukaryotic translation initiation factor 4E (eIF4E) interacting protein, putative 0.0162 0.0872 0.081
Echinococcus multilocularis eukaryotic translation initiation factor 4E 0.1355 1 1
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.0162 0.0872 0.081
Leishmania major eukaryotic translation initiation factor, putative 0.0162 0.0872 0.081
Mycobacterium tuberculosis Conserved hypothetical protein 0.0073 0.0191 0.0584
Trypanosoma cruzi cAMP phosphodiesterase A, putative 0.0143 0.0728 0.0665
Leishmania major hypothetical protein, conserved 0.0162 0.0872 0.081
Brugia malayi GTP-binding protein, identical 0.0137 0.0687 0.0687
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.0056 0.0068 0.0068
Toxoplasma gondii eukaryotic initiation factor-4E, putative 0.0162 0.0872 0.081
Loa Loa (eye worm) hypothetical protein 0.0233 0.1418 0.136
Loa Loa (eye worm) hypothetical protein 0.1244 0.915 0.9144
Plasmodium vivax translation initiation factor 4E, putative 0.0162 0.0872 1
Trypanosoma brucei Eukaryotic translation initiation factor 4E-1 0.1355 1 1
Plasmodium falciparum eukaryotic translation initiation factor 4E 0.0162 0.0872 1
Echinococcus granulosus geminin 0.0205 0.1202 0.1142
Toxoplasma gondii aldehyde dehydrogenase 0.006 0.0094 0.0027
Trypanosoma cruzi hypoxanthine-guanine phosphoribosyltransferase, putative 0.0096 0.0368 0.0303
Echinococcus multilocularis hypoxanthine guanine phosphoribosyltransferase 0.0096 0.0368 0.0303
Brugia malayi Probable 3',5'-cyclic phosphodiesterase T04D3.3, putative 0.0143 0.0728 0.0728
Brugia malayi Eukaryotic translation initiation factor 4E type 3, putative 0.0162 0.0872 0.0872

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.1032 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.9362 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 (functional) = 3.1623 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] 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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