Detailed information for compound 1540363

Basic information

Technical information
  • TDR Targets ID: 1540363
  • Name: (4-cyanophenyl)methyl 1,3-benzodioxole-5-carb oxylate
  • MW: 281.263 | Formula: C16H11NO4
  • H donors: 0 H acceptors: 2 LogP: 2.8 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1ccc(cc1)COC(=O)c1ccc2c(c1)OCO2
  • InChi: 1S/C16H11NO4/c17-8-11-1-3-12(4-2-11)9-19-16(18)13-5-6-14-15(7-13)21-10-20-14/h1-7H,9-10H2
  • InChiKey: YEMTWWQKPITOJF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1,3-benzodioxole-5-carboxylic acid (4-cyanophenyl)methyl ester
  • 1,3-benzodioxole-5-carboxylic acid (4-cyanobenzyl) ester
  • TULIP013955
  • Oprea1_284853
  • ZINC03314455

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens chromobox homolog 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) hypothetical protein Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Onchocerca volvulus Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi Heterochromatin protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Loa Loa (eye worm) heterochromatin protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma mansoni chromobox protein Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus granulosus chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus multilocularis chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma japonicum Chromobox protein homolog 5, putative Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus granulosus chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma mansoni chromobox protein Get druggable targets OG5_129545 All targets in OG5_129545
Theileria parva hypothetical protein Get druggable targets OG5_129545 All targets in OG5_129545
Onchocerca volvulus Heterochromatin protein 1 homolog Get druggable targets OG5_129545 All targets in OG5_129545
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
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 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis zinc finger transcription factor gli2 0.8566 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0021 0.0016
Mycobacterium ulcerans aldehyde dehydrogenase 0.0066 0.0034 0.5
Schistosoma mansoni chromobox protein 0.0084 0.0055 0.2599
Loa Loa (eye worm) hypothetical protein 0.0042 0.0006 0.0006
Echinococcus granulosus chromobox protein 1 0.0084 0.0055 0.005
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0021 0.0016
Loa Loa (eye worm) heterochromatin protein 1 0.0084 0.0055 0.0055
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0021 0.0824
Toxoplasma gondii aldehyde dehydrogenase 0.0066 0.0034 0.5
Loa Loa (eye worm) hypothetical protein 0.0042 0.0006 0.0006
Loa Loa (eye worm) Wnt2 protein 0.0042 0.0006 0.0006
Mycobacterium ulcerans aldehyde dehydrogenase 0.0066 0.0034 0.5
Loa Loa (eye worm) zinc finger protein 0.8566 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0021 0.0016
Brugia malayi Heterochromatin protein 1 0.0084 0.0055 0.005
Trichomonas vaginalis chromobox protein, putative 0.0051 0.0016 0.0969
Echinococcus granulosus geminin 0.0205 0.0197 0.0191
Trichomonas vaginalis chromobox protein, putative 0.0051 0.0016 0.0969
Trichomonas vaginalis chromobox protein, putative 0.0084 0.0055 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0021 0.0016
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0021 0.0021
Echinococcus granulosus survival motor neuron protein 1 0.0537 0.0586 0.0581
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0051 0.0016 0.1899
Echinococcus granulosus chromobox protein 1 0.0084 0.0055 0.005
Loa Loa (eye worm) hypothetical protein 0.0042 0.0006 0.0006
Schistosoma mansoni aldehyde dehydrogenase 0.0066 0.0034 0.1489
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0021 0.0824
Brugia malayi chromobox protein homolog 3 0.0047 0.0012 0.0006
Onchocerca volvulus 0.0109 0.0085 1
Schistosoma mansoni hypothetical protein 0.0205 0.0197 1
Schistosoma mansoni hypothetical protein 0.0109 0.0085 0.4155
Loa Loa (eye worm) wnt-4 protein 0.0042 0.0006 0.0006
Schistosoma mansoni hypothetical protein 0.0205 0.0197 1
Echinococcus granulosus zinc finger transcription factor gli2 0.8566 1 1
Brugia malayi hypothetical protein 0.0537 0.0586 0.0581
Echinococcus multilocularis survival motor neuron protein 1 0.0537 0.0586 0.0581
Loa Loa (eye worm) hypothetical protein 0.0042 0.0006 0.0006
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0066 0.0034 0.5
Loa Loa (eye worm) hypothetical protein 0.0047 0.0012 0.0012
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0066 0.0034 0.0028
Schistosoma mansoni survival motor neuron protein 0.0109 0.0085 0.4155
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0109 0.0085 0.0079
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0066 0.0034 0.0028
Loa Loa (eye worm) hypothetical protein 0.0042 0.0006 0.0006
Schistosoma mansoni wnt related 0.0042 0.0006 0.0000000048908
Trichomonas vaginalis chromobox protein, putative 0.0084 0.0055 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0066 0.0034 0.5
Schistosoma mansoni chromobox protein 0.0084 0.0055 0.2599
Loa Loa (eye worm) hypothetical protein 0.0537 0.0586 0.0586
Echinococcus multilocularis chromobox protein 1 0.0084 0.0055 0.005
Loa Loa (eye worm) CWN-2 protein 0.0042 0.0006 0.0006
Schistosoma mansoni aldehyde dehydrogenase 0.0066 0.0034 0.1489
Echinococcus multilocularis geminin 0.0205 0.0197 0.0191
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0021 0.0824
Mycobacterium ulcerans aldehyde dehydrogenase 0.0066 0.0034 0.5
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0047 0.0012 0.1405
Echinococcus multilocularis chromobox protein 1 0.0084 0.0055 0.005
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0021 0.0016

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 6.5131 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 8.9125 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 15.8489 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) 56.2341 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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