Detailed information for compound 1208668

Basic information

Technical information
  • TDR Targets ID: 1208668
  • Name: (4S,6S)-4-(4-ethynylphenyl)-6-(4-hydroxybutox y)-N-(phenylmethyl)-5,6-dihydro-4H-pyran-2-ca rboxamide
  • MW: 405.486 | Formula: C25H27NO4
  • H donors: 2 H acceptors: 2 LogP: 3.88 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCCCO[C@H]1OC(=C[C@H](C1)c1ccc(cc1)C#C)C(=O)NCc1ccccc1
  • InChi: 1S/C25H27NO4/c1-2-19-10-12-21(13-11-19)22-16-23(30-24(17-22)29-15-7-6-14-27)25(28)26-18-20-8-4-3-5-9-20/h1,3-5,8-13,16,22,24,27H,6-7,14-15,17-18H2,(H,26,28)/t22-,24+/m1/s1
  • InChiKey: RIYZSGVPMDNRIB-VWNXMTODSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (4S,6S)-N-(benzyl)-4-(4-ethynylphenyl)-6-(4-hydroxybutoxy)-5,6-dihydro-4H-pyran-2-carboxamide

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Plasmodium falciparum pyruvate kinase 0.0074 0.3629 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.1006 0.1006
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.006 0.2673 0.5283
Trypanosoma brucei CAAX amino terminal protease, putative 0.0095 0.506 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.1941 0.3701
Schistosoma mansoni hypothetical protein 0.0168 1 1
Echinococcus multilocularis pyruvate kinase 0.0074 0.3629 0.3629
Brugia malayi Pyruvate kinase, M2 isozyme 0.0074 0.3629 0.692
Echinococcus granulosus pyruvate kinase 0.0038 0.1172 0.1172
Entamoeba histolytica hypothetical protein 0.0036 0.1006 0.1988
Loa Loa (eye worm) pyruvate kinase 0.0074 0.3629 0.692
Toxoplasma gondii pyruvate kinase PyK1 0.0074 0.3629 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.1941 0.3701
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.1006 0.1006
Loa Loa (eye worm) hypothetical protein 0.0074 0.3629 0.692
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.2673 0.7367
Entamoeba histolytica CAAX prenyl protease family 0.0095 0.506 1
Brugia malayi Pyruvate kinase, muscle isozyme 0.0074 0.3629 0.692
Mycobacterium leprae Probable pyruvate kinase PykA 0.0074 0.3629 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.2673 0.2673
Echinococcus granulosus pyruvate kinase 0.0038 0.1172 0.1172
Trichomonas vaginalis Clan U, family U48, CaaX prenyl peptidase 2-like 0.0095 0.506 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.1941 0.3701
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0098 0.5222 0.5222
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.1006 0.1006
Schistosoma mansoni pyruvate kinase 0.0074 0.3629 0.3629
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0878 0.1674
Entamoeba histolytica hypothetical protein 0.0036 0.1006 0.1988
Trypanosoma brucei pyruvate kinase 1, putative 0.0074 0.3629 0.7172
Schistosoma mansoni pyruvate kinase 0.0074 0.3629 0.3629
Onchocerca volvulus 0.0098 0.5244 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0098 0.5244 0.5244
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0098 0.5222 0.5222
Echinococcus granulosus pyruvate kinase 0.0038 0.1172 0.1172
Plasmodium vivax pyruvate kinase, putative 0.0074 0.3629 1
Brugia malayi Pyruvate kinase, alpha/beta domain containing protein 0.0022 0.0109 0.0207
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.006 0.2673 0.7367
Trypanosoma cruzi pyruvate kinase 2, putative 0.0074 0.3629 0.7172
Loa Loa (eye worm) hypothetical protein 0.0034 0.0878 0.1674
Giardia lamblia Hypothetical protein 0.0095 0.506 1
Loa Loa (eye worm) hypothetical protein 0.0098 0.5244 1
Echinococcus granulosus pyruvate kinase 0.0074 0.3629 0.3629
Schistosoma mansoni family U48 unassigned peptidase (U48 family) 0.0095 0.506 0.506
Mycobacterium tuberculosis Probable pyruvate kinase PykA 0.0074 0.3629 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0098 0.5222 0.5222
Loa Loa (eye worm) pyruvate kinase-PB 0.0052 0.2101 0.4007
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0098 0.5222 0.9959
Brugia malayi CAAX amino terminal protease family protein 0.0095 0.506 0.9649
Loa Loa (eye worm) hypothetical protein 0.0049 0.1941 0.3701
Loa Loa (eye worm) pyruvate kinase 0.0074 0.3629 0.692
Entamoeba histolytica hypothetical protein 0.0036 0.1006 0.1988
Loa Loa (eye worm) hypothetical protein 0.0098 0.5244 1
Echinococcus multilocularis pyruvate kinase 0.0038 0.1172 0.1172
Echinococcus granulosus pyruvate kinase 0.0074 0.3629 0.3629
Chlamydia trachomatis pyruvate kinase 0.0074 0.3629 0.5
Trichomonas vaginalis pyruvate kinase, putative 0.0074 0.3629 0.7172
Trypanosoma brucei pyruvate kinase 1 0.0074 0.3629 0.7172
Giardia lamblia Pyruvate kinase 0.0038 0.1172 0.2316
Onchocerca volvulus 0.0092 0.481 0.7311
Brugia malayi hypothetical protein 0.0036 0.1006 0.1918
Trypanosoma cruzi pyruvate kinase 2, putative 0.0074 0.3629 0.7172
Echinococcus multilocularis pyruvate kinase 0.0038 0.1172 0.1172
Schistosoma mansoni pyruvate kinase 0.0038 0.1172 0.1172
Schistosoma mansoni hypothetical protein 0.0168 1 1
Echinococcus multilocularis pyruvate kinase 0.0074 0.3629 0.3629
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.2673 0.7367
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.2673 0.7367
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0098 0.5244 0.5244
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0098 0.5222 0.5222
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0098 0.5222 0.9959
Schistosoma mansoni hypothetical protein 0.0036 0.1006 0.1006
Leishmania major pyruvate kinase 0.0074 0.3629 0.7172
Echinococcus multilocularis geminin 0.0168 1 1
Toxoplasma gondii aldehyde dehydrogenase 0.006 0.2673 0.6111
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0098 0.5222 0.5222
Leishmania major CAAX prenyl protease 2, putative,peptidase with unknown catalytic mechanism (family U48) 0.0095 0.506 1
Giardia lamblia Pyruvate kinase 0.0074 0.3629 0.7172
Entamoeba histolytica hypothetical protein 0.0036 0.1006 0.1988
Echinococcus multilocularis pyruvate kinase 0.0038 0.1172 0.1172
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.2673 0.2673
Loa Loa (eye worm) hypothetical protein 0.0095 0.506 0.9649
Trypanosoma cruzi CAAX prenyl protease 2, putative 0.0095 0.506 1
Schistosoma mansoni hypothetical protein 0.0034 0.0878 0.0878
Loa Loa (eye worm) pyruvate kinase 0.0074 0.3629 0.692
Leishmania major pyruvate kinase 0.0074 0.3629 0.7172
Entamoeba histolytica pyruvate kinase, putative 0.0052 0.2101 0.4153
Echinococcus multilocularis pyruvate kinase 0.0059 0.2565 0.2565
Trichomonas vaginalis pyruvate kinase, putative 0.0074 0.3629 0.7172
Schistosoma mansoni family U48 unassigned peptidase (U48 family) 0.0095 0.506 0.506
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.006 0.2673 0.2673
Loa Loa (eye worm) hypothetical protein 0.0052 0.2101 0.4007
Trypanosoma cruzi peptidase with unknown catalytic mechanism (family U48) 0.0095 0.506 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0098 0.5222 0.5222
Echinococcus multilocularis CAAX prenyl protease 2 0.0095 0.506 0.506
Brugia malayi Trypsin family protein 0.0098 0.5244 1
Echinococcus granulosus CAAX prenyl protease 2 0.0095 0.506 0.506
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0098 0.5222 0.5222
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.006 0.2673 0.2673
Mycobacterium ulcerans pyruvate kinase 0.0074 0.3629 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 29.0929 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) 39.8107 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Kappa. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588638] ChEMBL. No reference
Potency (functional) 158.4893 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) 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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