Detailed information for compound 1625531

Basic information

Technical information
  • TDR Targets ID: 1625531
  • Name: NCI60_024201
  • MW: 426.416 | Formula: C23H22O8
  • H donors: 0 H acceptors: 1 LogP: 3.51 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(ccc1OC)C1C2=C(COC2=O)OC(Oc2c1cc1OCOc1c2)(C)C
  • InChi: 1S/C23H22O8/c1-23(2)30-15-9-18-17(28-11-29-18)8-13(15)20(21-19(31-23)10-27-22(21)24)12-5-6-14(25-3)16(7-12)26-4/h5-9,20H,10-11H2,1-4H3
  • InChiKey: WNZZXGIUKOASEY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 12-(3,4-Dimethoxyphenyl)-5,5-dimethyl-3,12-dihydro-1H-[1,3]dioxolo[4,5-i]furo[3,4-d][1,3]benzodioxocin-1-one
  • AIDS-145127
  • AIDS145127
  • NSC669383

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
Trichomonas vaginalis hypothetical protein 0.0365 1 0.5
Mycobacterium tuberculosis Probable oxidoreductase 0.0025 0.0163 0.0163
Loa Loa (eye worm) oxidoreductase 0.0025 0.0163 0.0207
Onchocerca volvulus 0.0182 0.4728 0.5933
Toxoplasma gondii enoyl-acyl carrier reductase ENR 0.0365 1 1
Brugia malayi Latrophilin receptor protein 2 0.0038 0.055 0.07
Echinococcus multilocularis 3 oxoacyl acyl carrier protein reductase 0.0025 0.0163 0.0303
Mycobacterium tuberculosis Probable 3-oxoacyl-[acyl-carrier protein] reductase FabG2 (3-ketoacyl-acyl carrier protein reductase) 0.0025 0.0163 0.0163
Brugia malayi Calcitonin receptor-like protein seb-1 0.012 0.2932 0.3731
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.1046 0.1332
Loa Loa (eye worm) hypothetical protein 0.0025 0.0163 0.0207
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0025 0.0163 0.0163
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1046 0.1949
Mycobacterium tuberculosis Possible oxidoreductase 0.0025 0.0163 0.0163
Loa Loa (eye worm) latrophilin receptor protein 2 0.0038 0.055 0.07
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0329 1
Schistosoma mansoni hypothetical protein 0.0038 0.055 0.1025
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.0329 0.0329
Onchocerca volvulus 0.0291 0.7857 1
Brugia malayi hypothetical protein 0.003 0.0329 0.0418
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.1046 0.1949
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0025 0.0163 0.0207
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1046 0.1949
Leishmania major dehydrogenase/oxidoreductase-like protein 0.0025 0.0163 0.4947
Brugia malayi hypothetical protein 0.0182 0.4728 0.6017
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0705 0.1313
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.0329 1
Leishmania major hypothetical protein, conserved 0.003 0.0329 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0038 0.055 0.1025
Brugia malayi Pax transcription factor protein 2 0.0291 0.7857 1
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.0329 0.0329
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0025 0.0163 0.0163
Schistosoma mansoni hypothetical protein 0.0082 0.1829 0.3408
Trypanosoma cruzi oxidoreductase-like protein, putative 0.0025 0.0163 0.4947
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0025 0.0163 0.0207
Plasmodium vivax enoyl-acyl carrier protein reductase 0.0365 1 1
Schistosoma mansoni hypothetical protein 0.0038 0.055 0.1025
Entamoeba histolytica hypothetical protein 0.0043 0.0705 1
Plasmodium falciparum 3-oxoacyl-[acyl-carrier-protein] reductase 0.0025 0.0163 0.0163
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0329 0.0329
Leishmania major 3-oxoacyl-ACP reductase, putative 0.0025 0.0163 0.4947
Brugia malayi hypothetical protein 0.0043 0.0705 0.0897
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0038 0.055 0.1025
Loa Loa (eye worm) hypothetical protein 0.0038 0.055 0.07
Mycobacterium tuberculosis Probable dehydrogenase/reductase 0.0025 0.0163 0.0163
Loa Loa (eye worm) hypothetical protein 0.012 0.2932 0.3731
Schistosoma mansoni hypothetical protein 0.0205 0.5369 1
Toxoplasma gondii short chain dehydrogenase family protein, putative 0.0025 0.0163 0.0163
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0025 0.0163 0.0163
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0038 0.055 0.07
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.1046 0.1332
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0038 0.055 0.1025
Echinococcus granulosus geminin 0.0205 0.5369 1
Trypanosoma cruzi beta-ketoacyl-ACP reductase 0.0025 0.0163 0.4947
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1046 0.1949
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.0365 1 1
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.0365 1 1
Trypanosoma brucei oxidoreductase-like protein 0.0025 0.0163 0.4947
Schistosoma mansoni hypothetical protein 0.0038 0.055 0.1025
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.0365 1 1
Trypanosoma cruzi beta-ketoacyl-ACP reductase 0.0025 0.0163 0.4947
Toxoplasma gondii 3-ketoacyl-(acyl-carrier-protein) reductase 0.0025 0.0163 0.0163
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0025 0.0163 0.0207
Loa Loa (eye worm) hypothetical protein 0.003 0.0329 0.0418
Schistosoma mansoni hypothetical protein 0.0043 0.0705 0.1313
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0705 0.1313
Trypanosoma brucei beta-ketoacyl-ACP reductase 0.0025 0.0163 0.4947
Plasmodium vivax 3-oxoacyl-[acyl-carrier-protein] reductase, putative 0.0025 0.0163 0.0163
Loa Loa (eye worm) pax transcription factor protein 2 0.0291 0.7857 1
Echinococcus multilocularis geminin 0.0205 0.5369 1
Toxoplasma gondii 2,4-dienoyl CoA reductase 2, peroxisomal family protein 0.0025 0.0163 0.0163
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.3619 0.4606
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0705 0.1313
Entamoeba histolytica hypothetical protein 0.0043 0.0705 1
Echinococcus multilocularis GPCR, family 2 0.0038 0.055 0.1025
Mycobacterium tuberculosis Possible 20-beta-hydroxysteroid dehydrogenase FabG3 (cortisone reductase) ((R)-20-hydroxysteroid dehydrogenase) 0.0025 0.0163 0.0163
Echinococcus granulosus GPCR family 2 0.0038 0.055 0.1025
Trypanosoma brucei pteridine reductase 1 0.0025 0.0163 0.4947
Schistosoma mansoni hypothetical protein 0.0038 0.055 0.1025
Leishmania major dehydrogenase/oxidoreductase-like protein 0.0025 0.0163 0.4947
Brugia malayi MH2 domain containing protein 0.0144 0.3619 0.4606
Loa Loa (eye worm) pigment dispersing factor receptor c 0.012 0.2932 0.3731
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.1046 0.1949
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.1046 0.1949
Loa Loa (eye worm) hypothetical protein 0.0182 0.4728 0.6017
Entamoeba histolytica hypothetical protein 0.0043 0.0705 1
Schistosoma mansoni hypothetical protein 0.0205 0.5369 1
Loa Loa (eye worm) retinol dehydrogenase 12 0.0025 0.0163 0.0207
Plasmodium falciparum enoyl-acyl carrier reductase 0.0365 1 1
Schistosoma mansoni dihydropteridine reductase 0.0025 0.0163 0.0303
Entamoeba histolytica hypothetical protein 0.0043 0.0705 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0038 0.055 0.1025
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.012 0.2932 0.3731
Brugia malayi hypothetical protein 0.002 0.0017 0.0021
Loa Loa (eye worm) hypothetical protein 0.0082 0.1829 0.2328
Schistosoma mansoni 3-oxoacyl-[ACP] reductase 0.0025 0.0163 0.0303
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0329 0.0329
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.0365 1 1
Mycobacterium tuberculosis Possible oxidoreductase 0.0025 0.0163 0.0163
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.1046 0.1949
Echinococcus granulosus 3 oxoacyl acyl carrier protein reductase 0.0025 0.0163 0.0303
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0329 1
Leishmania major pteridine reductase 1 0.0025 0.0163 0.4947
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.3619 0.4606
Brugia malayi latrophilin 2 splice variant baaae 0.0082 0.1829 0.2328
Leishmania major oxidoreductase-like protein 0.0025 0.0163 0.4947

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -4.704 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) -4.536 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) -4.534 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) -4.519 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) -4.434 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) -4.426 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) -4.376 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.32 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) -4.288 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) -4.285 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal 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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