Detailed information for compound 1329421

Basic information

Technical information
  • TDR Targets ID: 1329421
  • Name: 3-cyano-4,4-di(phenyl)but-3-enoic acid
  • MW: 263.291 | Formula: C17H13NO2
  • H donors: 1 H acceptors: 3 LogP: 3.42 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#CC(=C(c1ccccc1)c1ccccc1)CC(=O)O
  • InChi: 1S/C17H13NO2/c18-12-15(11-16(19)20)17(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10H,11H2,(H,19,20)
  • InChiKey: JKSPHSCBVXOCEF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 13678-48-3
  • NCGC00014548
  • NSC-195952
  • NSC195952
  • NCIStruc1_000789
  • NCI195952
  • NCIStruc2_001827
  • NCI60_001635
  • 3-cyano-4,4-diphenyl-3-butenoic acid

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
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.1004 0.1055
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0032 0.2097 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.1004 0.1055
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0019 0.1004 0.5
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0071 0.557 1
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0071 0.557 1
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0071 0.557 0.557
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.1004 0.1055
Loa Loa (eye worm) MH2 domain-containing protein 0.012 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.1004 0.1055
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.338 0.6069
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0071 0.557 1
Trypanosoma brucei DNA polymerase eta, putative 0.0045 0.3293 0.554
Loa Loa (eye worm) hypothetical protein 0.0045 0.3293 0.3293
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.1004 0.1055
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0071 0.557 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.338 0.6069
Brugia malayi ImpB/MucB/SamB family protein 0.0045 0.3293 0.3293
Trichomonas vaginalis DNA polymerase eta, putative 0.0019 0.1004 0.5
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0019 0.1004 0.5
Trypanosoma cruzi DNA polymerase eta, putative 0.0045 0.3293 0.5014
Leishmania major DNA polymerase eta, putative 0.0032 0.2097 0.2394
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0019 0.1004 0.1802
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.338 0.6069
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.1004 0.1055
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.338 0.338
Echinococcus multilocularis transcription factor Dp 1 0.0041 0.2916 0.5236
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0071 0.557 1
Trypanosoma brucei DNA polymerase IV, putative 0.0019 0.1004 0.1055
Leishmania major DNA polymerase eta, putative 0.0045 0.3293 0.5014
Trypanosoma brucei DNA polymerase IV, putative 0.0019 0.1004 0.1055
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.1004 0.1055
Giardia lamblia DINP protein human, muc B family 0.0019 0.1004 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.1004 0.1055
Echinococcus granulosus dna polymerase kappa 0.0019 0.1004 0.1802
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.338 0.6069
Schistosoma mansoni DNA polymerase eta 0.0045 0.3293 0.5912
Echinococcus multilocularis dna polymerase eta 0.0045 0.3293 0.5912
Echinococcus multilocularis dna polymerase kappa 0.0019 0.1004 0.1802
Echinococcus granulosus transcription factor Dp 1 0.0041 0.2916 0.5236
Trypanosoma cruzi DNA polymerase eta, putative 0.0032 0.2097 0.2394
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0071 0.557 1
Mycobacterium ulcerans DNA polymerase IV 0.0019 0.1004 0.5
Trypanosoma brucei unspecified product 0.0019 0.1004 0.1055
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.338 0.6069
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0071 0.557 0.557
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0071 0.557 1
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0071 0.557 1
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0019 0.1004 0.1004
Schistosoma mansoni terminal deoxycytidyl transferase 0.0019 0.1004 0.1802
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.1004 0.1055
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.338 0.6069
Brugia malayi ImpB/MucB/SamB family protein 0.0019 0.1004 0.1004
Loa Loa (eye worm) transcription factor SMAD2 0.012 1 1
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0019 0.1004 0.1802
Mycobacterium tuberculosis Conserved hypothetical protein 0.0019 0.1004 0.5
Trypanosoma brucei DNA polymerase IV, putative 0.0019 0.1004 0.1055
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.338 0.6069
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.338 0.338
Mycobacterium ulcerans DNA polymerase IV 0.0019 0.1004 0.5
Echinococcus granulosus dna polymerase eta 0.0045 0.3293 0.5912
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0019 0.1004 0.1802
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.1004 0.1055

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (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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