Detailed information for compound 1603786

Basic information

Technical information
  • TDR Targets ID: 1603786
  • Name: NSC655295
  • MW: 516.58 | Formula: C28H36O9
  • H donors: 4 H acceptors: 6 LogP: 3.63 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)C(=O)O.COc1cc(CCCC(COc2cccc3c2C2(C3CCCCC2)O)O)cc(c1)OC
  • InChi: 1S/C26H34O5.C2H2O4/c1-29-20-14-18(15-21(16-20)30-2)8-6-9-19(27)17-31-24-12-7-10-22-23-11-4-3-5-13-26(23,28)25(22)24;3-1(4)2(5)6/h7,10,12,14-16,19,23,27-28H,3-6,8-9,11,13,17H2,1-2H3;(H,3,4)(H,5,6)
  • InChiKey: NTLYDIQHAKFDBT-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

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
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.0803 1 1
Schistosoma mansoni thyroid hormone receptor 0.001 0.0078 0.0078
Brugia malayi ecdysone receptor 0.0005 0.0008 0.0003
Loa Loa (eye worm) hypothetical protein 0.0006 0.0016 0.0011
Schistosoma mansoni RAR-like nuclear receptor 0.001 0.0078 0.0078
Brugia malayi Nuclear hormone receptor family member nhr-3 0.001 0.0078 0.0073
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.001 0.0078 0.0073
Echinococcus multilocularis dUTP pyrophosphatase 0.0803 1 1
Entamoeba histolytica hypothetical protein 0.0525 0.651 0.4682
Wolbachia endosymbiont of Brugia malayi dUTPase 0.0803 1 1
Brugia malayi conserved hypotetical protein 0.0005 0.0008 0.0003
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.001 0.0078 0.0069
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.001 0.0078 0.0069
Echinococcus granulosus mixed lineage leukemia protein mll 0.0007 0.0039 0.0031
Loa Loa (eye worm) DR-78 0.0005 0.0008 0.0003
Echinococcus granulosus FTZ F1 alpha 0.001 0.0078 0.0069
Brugia malayi Nuclear hormone receptor-like 1 0.0006 0.0016 0.0011
Loa Loa (eye worm) steroid hormone receptor 0.001 0.0078 0.0073
Echinococcus granulosus Smad4 0.0008 0.0052 0.0044
Brugia malayi Nuclear hormone receptor family member nhr-19 0.001 0.0078 0.0073
Loa Loa (eye worm) dUTP diphosphatase 0.0803 1 1
Loa Loa (eye worm) nuclear receptor NHR-67 0.0005 0.0008 0.0003
Echinococcus granulosus nuclear receptor 2DBD gamma 0.001 0.0078 0.0069
Loa Loa (eye worm) hypothetical protein 0.0006 0.0016 0.0011
Echinococcus multilocularis Smad4 0.0008 0.0052 0.0044
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.001 0.0078 0.0073
Brugia malayi nuclear hormone receptor family member odr-7 0.0005 0.0008 0.0003
Echinococcus multilocularis dnaJ subfamily B 0.0423 0.5241 0.5237
Mycobacterium ulcerans deoxycytidine triphosphate deaminase 0.0279 0.3437 0.5
Brugia malayi ecdysteroid receptor 0.001 0.0078 0.0073
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.001 0.0078 0.0078
Loa Loa (eye worm) CXXC zinc finger family protein 0.003 0.0318 0.0314
Toxoplasma gondii deoxyuridine 5'-triphosphate nucleotidohydrolase, putative 0.0803 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.001 0.0078 0.0073
Loa Loa (eye worm) hypothetical protein 0.0005 0.0008 0.0003
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.001 0.0078 0.0069
Echinococcus multilocularis mothers against decapentaplegic 5 0.0008 0.0052 0.0044
Brugia malayi Nuclear hormone receptor family member nhr-41 0.001 0.0078 0.0073
Schistosoma mansoni hypothetical protein 0.0423 0.5241 0.5241
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0006 0.0016 0.0011
Echinococcus granulosus mothers against decapentaplegic 5 0.0008 0.0052 0.0044
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.0803 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.001 0.0078 0.0073
Echinococcus granulosus dUTP pyrophosphatase 0.0803 1 1
Loa Loa (eye worm) hypothetical protein 0.001 0.0078 0.0073
Trichomonas vaginalis deoxyuridine 5'-triphosphate nucleotidohydrolase, putative 0.0803 1 1
Loa Loa (eye worm) hypothetical protein 0.001 0.0078 0.0073
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.001 0.0078 0.0069
Onchocerca volvulus Bile acid receptor homolog 0.001 0.0078 0.2229
Brugia malayi Nuclear hormone receptor family member nhr-14 0.001 0.0078 0.0073
Brugia malayi Nuclear hormone receptor family member nhr-40 0.001 0.0078 0.0073
Echinococcus granulosus nuclear receptor 2DBD gamma 0.001 0.0078 0.0069
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.001 0.0078 0.0073
Loa Loa (eye worm) hypothetical protein 0.001 0.0078 0.0073
Loa Loa (eye worm) hypothetical protein 0.0005 0.0008 0.0003
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0005 0.0008 0.0003
Brugia malayi Nuclear hormone receptor-like 1 0.0006 0.0016 0.0011
Brugia malayi MH2 domain containing protein 0.0124 0.1492 0.1488
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0006 0.0016 0.0016
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0008 0.0052 0.0052
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0006 0.0016 0.0007
Plasmodium vivax deoxyuridine 5'-triphosphate nucleotidohydrolase, putative 0.0803 1 0.5
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.001 0.0078 0.0078
Loa Loa (eye worm) hypothetical protein 0.001 0.0078 0.0073
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0062 0.0053
Brugia malayi orphan nuclear receptor NR2E1 0.0005 0.0008 0.0003
Brugia malayi nuclear receptor NHR-88 0.0005 0.0008 0.0003
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.001 0.0078 0.2229
Schistosoma mansoni Tr4/Tr2 (homologue) 0.001 0.0078 0.0078
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.001 0.0078 0.0073
Loa Loa (eye worm) hypothetical protein 0.0005 0.0008 0.0003
Echinococcus granulosus TGF beta signal transducer SmadC 0.0008 0.0052 0.0044
Echinococcus multilocularis ecdysone induced protein 78C 0.001 0.0078 0.0069
Echinococcus multilocularis thyroid hormone receptor alpha 0.001 0.0078 0.0069
Loa Loa (eye worm) hypothetical protein 0.0006 0.0016 0.0011
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0007 0.0039 0.0031
Schistosoma mansoni nuclear hormone receptor 0.001 0.0078 0.0078
Onchocerca volvulus Protein ultraspiracle homolog 0.001 0.0078 0.2229
Brugia malayi hypothetical protein 0.0006 0.0016 0.0011
Schistosoma mansoni nuclear hormone receptor 0.0005 0.0008 0.0008
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.001 0.0078 0.0073
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.001 0.0078 0.0069
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.001 0.0078 0.0073
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0007 0.0039 0.0031
Onchocerca volvulus 0.003 0.0318 1
Schistosoma mansoni smad1 5 8 and 0.0008 0.0052 0.0052
Schistosoma mansoni cpg binding protein 0.0031 0.034 0.034
Loa Loa (eye worm) hypothetical protein 0.001 0.0078 0.0073
Loa Loa (eye worm) hypothetical protein 0.0005 0.0008 0.0003
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.0803 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0006 0.0016 0.0016
Loa Loa (eye worm) hypothetical protein 0.001 0.0078 0.0073
Echinococcus granulosus retinoic acid receptor rxr beta a 0.001 0.0078 0.0069
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0007 0.0039 0.0031
Loa Loa (eye worm) hypothetical protein 0.0005 0.0008 0.0003
Echinococcus multilocularis FTZ F1 alpha 0.001 0.0078 0.0069
Schistosoma mansoni deoxyuridine 5'-triphosphate nucleotidohydrolase 0.0803 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.001 0.0078 0.0073
Mycobacterium leprae PROBABLE DEOXYCYTIDINE TRIPHOSPHATE DEAMINASE DCD (DCTP DEAMINASE) 0.0279 0.3437 0.5
Loa Loa (eye worm) hypothetical protein 0.0005 0.0008 0.0003
Brugia malayi nuclear receptor NHR-67 0.0005 0.0008 0.0003
Echinococcus granulosus dnaJ subfamily B 0.0423 0.5241 0.5237
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase, mitochondrial precursor, putative 0.0803 1 1
Mycobacterium tuberculosis Probable deoxycytidine triphosphate deaminase Dcd (dCTP deaminase) 0.0279 0.3437 0.5
Schistosoma mansoni nuclear receptor nhr-48 0.0005 0.0008 0.0008
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.001 0.0078 0.0069
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0005 0.0008 0.0003
Brugia malayi steroid hormone receptor 0.001 0.0078 0.0073
Loa Loa (eye worm) hypothetical protein 0.0005 0.0008 0.0003
Loa Loa (eye worm) hypothetical protein 0.0005 0.0008 0.0003
Brugia malayi nuclear receptor RXR 0.0006 0.0016 0.0011
Brugia malayi tailless protein 0.0005 0.0008 0.0003
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0063 0.0735 0.0735
Brugia malayi Steroid receptor seven-up type 2 0.001 0.0078 0.0073
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.001 0.0078 0.0069
Brugia malayi Nuclear hormone receptor family member nhr-49 0.001 0.0078 0.0073
Brugia malayi Nuclear hormone receptor E75 0.0005 0.0008 0.0003
Brugia malayi photoreceptor-specific nuclear receptor 0.001 0.0078 0.0073
Brugia malayi nuclear hormone receptor 0.001 0.0078 0.0073
Schistosoma mansoni retinoic acid receptor RXR 0.001 0.0078 0.0078
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.001 0.0078 0.0073
Schistosoma mansoni smad1 5 8 and 0.0008 0.0052 0.0052
Echinococcus multilocularis smad 0.0008 0.0052 0.0044
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0006 0.0016 0.0007
Brugia malayi MH2 domain containing protein 0.0008 0.0052 0.0047
Schistosoma mansoni Smad4 0.0008 0.0052 0.0052
Loa Loa (eye worm) MH2 domain-containing protein 0.0124 0.1492 0.1488
Loa Loa (eye worm) hypothetical protein 0.001 0.0078 0.0073
Brugia malayi hypothetical protein 0.0005 0.0008 0.0003
Schistosoma mansoni smad1 5 8 and 0.0008 0.0052 0.0052
Loa Loa (eye worm) hypothetical protein 0.001 0.0078 0.0073
Schistosoma mansoni nuclear receptor 0.0005 0.0008 0.0008
Echinococcus multilocularis cpg binding protein 0.0031 0.034 0.0332
Entamoeba histolytica hypothetical protein 0.0803 1 1
Entamoeba histolytica hypothetical protein 0.0803 1 1
Echinococcus granulosus cpg binding protein 0.0031 0.034 0.0332
Chlamydia trachomatis deoxyuridine 5'-triphosphate nucleotidohydrolase 0.0803 1 1
Brugia malayi nuclear receptor NHR-88 0.001 0.0078 0.0073
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.001 0.0078 0.0078
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.001 0.0078 0.0069
Schistosoma mansoni steroid hormone receptor ad4bp 0.001 0.0078 0.0078
Brugia malayi hypothetical protein 0.0005 0.0008 0.0003
Loa Loa (eye worm) MH2 domain-containing protein 0.0008 0.0052 0.0047
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.0803 1 1
Schistosoma mansoni thyroid hormone receptor 0.001 0.0078 0.0078
Brugia malayi nuclear receptor RXR 0.0005 0.0008 0.0003
Echinococcus granulosus ecdysone induced protein 78C 0.001 0.0078 0.0069
Loa Loa (eye worm) hypothetical protein 0.0006 0.0016 0.0011
Loa Loa (eye worm) hypothetical protein 0.0005 0.0008 0.0003
Schistosoma mansoni coup transcription factor 0.001 0.0078 0.0078
Schistosoma mansoni nuclear hormone receptor 0.0005 0.0008 0.0008
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0005 0.0008 0.0008
Brugia malayi nuclear hormone receptor 0.0005 0.0008 0.0003
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase, mitochondrial precursor, putative 0.0803 1 1
Brugia malayi Nuclear hormone receptor E75 0.0005 0.0008 0.0003
Schistosoma mansoni zinc finger protein 0.0005 0.0008 0.0008
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0062 0.0053
Loa Loa (eye worm) nuclear hormone receptor 0.0005 0.0008 0.0003
Schistosoma mansoni cpg binding protein 0.0031 0.034 0.034
Onchocerca volvulus 0.001 0.0078 0.2229
Brugia malayi Nuclear hormone receptor family member nhr-31 0.001 0.0078 0.0073
Mycobacterium ulcerans deoxyuridine 5'-triphosphate nucleotidohydrolase 0.0279 0.3437 0.5
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0005 0.0008 0.0008
Loa Loa (eye worm) hypothetical protein 0.0005 0.0008 0.0003
Brugia malayi Nuclear hormone receptor-like 1 0.001 0.0078 0.0073
Brugia malayi MH1 domain containing protein 0.0008 0.0052 0.0047
Echinococcus granulosus smad 0.0008 0.0052 0.0044
Brugia malayi MH1 domain containing protein 0.0008 0.0052 0.0047
Brugia malayi Nuclear hormone receptor family member nhr-19 0.001 0.0078 0.0073
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.001 0.0078 0.0073
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.001 0.0078 0.0069
Schistosoma mansoni retinoid-x-receptor (RXR) 0.001 0.0078 0.0078
Brugia malayi hypothetical protein 0.0006 0.0016 0.0011
Brugia malayi F/Y-rich N-terminus family protein 0.0009 0.006 0.0055
Brugia malayi nuclear hormone receptor family member nhr-6 0.0005 0.0008 0.0003
Loa Loa (eye worm) hypothetical protein 0.0005 0.0008 0.0003
Brugia malayi CXXC zinc finger family protein 0.003 0.0318 0.0314
Loa Loa (eye worm) hypothetical protein 0.0005 0.0008 0.0003
Loa Loa (eye worm) transcription factor SMAD2 0.0124 0.1492 0.1488
Brugia malayi MH2 domain containing protein 0.0008 0.0052 0.0047
Loa Loa (eye worm) hypothetical protein 0.0006 0.0016 0.0011
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.001 0.0078 0.0069
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0008 0.0052 0.0044
Entamoeba histolytica hypothetical protein 0.0525 0.651 0.4682
Loa Loa (eye worm) hypothetical protein 0.0005 0.0008 0.0003
Plasmodium falciparum deoxyuridine 5'-triphosphate nucleotidohydrolase 0.0803 1 0.5
Loa Loa (eye worm) Smad1 0.0008 0.0052 0.0047
Schistosoma mansoni smad 0.0008 0.0052 0.0052
Schistosoma mansoni cpg binding protein 0.003 0.0318 0.0318
Treponema pallidum deoxyuridine 5'-triphosphate nucleotidohydrolase (dut) 0.0803 1 0.5
Loa Loa (eye worm) MH1 domain-containing protein 0.0008 0.0052 0.0047
Brugia malayi Smad1 0.0008 0.0052 0.0047
Schistosoma mansoni nuclear receptor 0.0005 0.0008 0.0008
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.001 0.0078 0.0078
Brugia malayi Nuclear hormone receptor family member nhr-1 0.001 0.0078 0.0073
Loa Loa (eye worm) histone methyltransferase 0.0009 0.0062 0.0057
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0007 0.0039 0.0039

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -5.323 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) -5.105 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) -4.873 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) -4.812 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) -4.805 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) -4.795 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) -4.771 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) -4.764 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) -4.653 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

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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