Detailed information for compound 1606858

Basic information

Technical information
  • TDR Targets ID: 1606858
  • Name: (9E)-9-[(E)-3-(2,4-diphenylindeno[2,3-b]pyran -9-yl)prop-2-enylidene]-2,4-diphenylindeno[2, 1-b]pyran-1-ium perchlorate
  • MW: 777.257 | Formula: C51H33ClO6
  • H donors: 1 H acceptors: 4 LogP: 13.86 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: c1ccc(cc1)c1cc(c2ccccc2)c2c(o1)c(/C=C/C=C/1\c3ccccc3c3c1[o+]c(cc3c1ccccc1)c1ccccc1)c1c2cccc1.[O-][Cl](=O)(=O)=O
  • InChi: 1S/C51H33O2.ClHO4/c1-5-18-34(19-6-1)44-32-46(36-22-9-3-10-23-36)52-50-42(38-26-13-15-28-40(38)48(44)50)30-17-31-43-39-27-14-16-29-41(39)49-45(35-20-7-2-8-21-35)33-47(53-51(43)49)37-24-11-4-12-25-37;2-1(3,4)5/h1-33H;(H,2,3,4,5)/q+1;/p-1
  • InChiKey: DMEKJRHCKPHALM-UHFFFAOYSA-M  


Substructure search Similarity search

Network

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Synonyms

  • (9E)-9-[(E)-3-(2,4-diphenylindeno[2,3-b]pyran-9-yl)prop-2-enylidene]-2,4-diphenyl-indeno[2,1-b]pyran-1-ium perchlorate
  • (9E)-9-[(E)-3-(2,4-diphenyl-9-indeno[2,3-b]pyranyl)prop-2-enylidene]-2,4-diphenylindeno[2,1-b]pyran-1-ium perchlorate
  • NSC653866

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
Schistosoma mansoni poly [ADP-ribose] polymerase 0.0754 0.3424 0.2838
Entamoeba histolytica poly(ADP-ribose) polymerase, putative 0.0754 0.3424 0.1272
Mycobacterium ulcerans deoxyuridine 5'-triphosphate nucleotidohydrolase 0.0609 0.2465 0.5
Mycobacterium ulcerans deoxycytidine triphosphate deaminase 0.0609 0.2465 0.5
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.1753 1 1
Entamoeba histolytica hypothetical protein 0.1145 0.5993 0.4682
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.1753 1 1
Loa Loa (eye worm) dUTP diphosphatase 0.1753 1 1
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.1753 1 1
Echinococcus granulosus poly adp ribose polymerase 2 0.0414 0.1186 0.1186
Entamoeba histolytica hypothetical protein 0.1753 1 1
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.1753 1 1
Echinococcus granulosus dUTP pyrophosphatase 0.1753 1 1
Mycobacterium leprae PROBABLE DEOXYCYTIDINE TRIPHOSPHATE DEAMINASE DCD (DCTP DEAMINASE) 0.0609 0.2465 0.5
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase, mitochondrial precursor, putative 0.1753 1 1
Wolbachia endosymbiont of Brugia malayi dUTPase 0.1753 1 1
Trichomonas vaginalis deoxyuridine 5'-triphosphate nucleotidohydrolase, putative 0.1753 1 0.5
Trypanosoma cruzi poly(ADP-ribose) polymerase, putative 0.0414 0.1186 0.5
Loa Loa (eye worm) hypothetical protein 0.0574 0.2238 0.1902
Trypanosoma brucei poly(adp-ribose) polymerase 0.0414 0.1186 0.5
Toxoplasma gondii deoxyuridine 5'-triphosphate nucleotidohydrolase, putative 0.1753 1 1
Treponema pallidum deoxyuridine 5'-triphosphate nucleotidohydrolase (dut) 0.1753 1 0.5
Schistosoma mansoni poly [ADP-ribose] polymerase 0.0414 0.1186 0.0401
Schistosoma mansoni deoxyuridine 5'-triphosphate nucleotidohydrolase 0.1753 1 1
Echinococcus granulosus poly ADP ribose polymerase 1 0.0754 0.3424 0.3424
Entamoeba histolytica hypothetical protein 0.1145 0.5993 0.4682
Brugia malayi WGR domain containing protein 0.0754 0.3424 0.2539
Mycobacterium tuberculosis Probable deoxycytidine triphosphate deaminase Dcd (dCTP deaminase) 0.0609 0.2465 0.5
Echinococcus multilocularis poly (ADP ribose) polymerase 1 0.0754 0.3424 0.2539
Trypanosoma cruzi poly(ADP-ribose) polymerase, putative 0.0414 0.1186 0.5
Chlamydia trachomatis deoxyuridine 5'-triphosphate nucleotidohydrolase 0.1753 1 1
Echinococcus multilocularis dUTP pyrophosphatase 0.1753 1 1
Plasmodium falciparum deoxyuridine 5'-triphosphate nucleotidohydrolase 0.1753 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0414 0.1186 0.0805
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase, mitochondrial precursor, putative 0.1753 1 1
Entamoeba histolytica hypothetical protein 0.1753 1 1
Plasmodium vivax deoxyuridine 5'-triphosphate nucleotidohydrolase, putative 0.1753 1 0.5

Activities

Activity type Activity value Assay description Source 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 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 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 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 HL-60(TB) Leukemia 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
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

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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