Detailed information for compound 1630865

Basic information

Technical information
  • TDR Targets ID: 1630865
  • Name: N'-[8-(4-hydroxy-3,5-dimethoxyphenyl)-7-methy l-7,8-dihydro-6H-pyrano[6,5-f][1,3]benzodioxo l-6-yl]-4-methylbenzenesulfonohydrazide
  • MW: 528.574 | Formula: C26H28N2O8S
  • H donors: 3 H acceptors: 3 LogP: 4.53 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cc(cc(c1O)OC)C1C(C)C(NNS(=O)(=O)c2ccc(cc2)C)Oc2c1cc1OCOc1c2
  • InChi: 1S/C26H28N2O8S/c1-14-5-7-17(8-6-14)37(30,31)28-27-26-15(2)24(16-9-22(32-3)25(29)23(10-16)33-4)18-11-20-21(35-13-34-20)12-19(18)36-26/h5-12,15,24,26-29H,13H2,1-4H3
  • InChiKey: JFEUSPHZFSYOGP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N'-[8-(4-hydroxy-3,5-dimethoxy-phenyl)-7-methyl-7,8-dihydro-6H-pyrano[6,5-f][1,3]benzodioxol-6-yl]-4-methyl-benzenesulfonohydrazide
  • N'-(8-(4-Hydroxy-3,5-dimethoxyphenyl)-7-methyl-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]chromen-6-yl)-4-methylbenzenesulfonohydrazide
  • NSC671175
  • NCI60_025126
  • AIDS-145769
  • AIDS145769

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
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.4028 0.738 0.7379
Schistosoma mansoni propionyl-CoA carboxylase beta chain mitochondrial precursor 0.0546 0.0772 0.0768
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.1534 0.2647 0.2645
Trypanosoma cruzi glutamine-dependent carbamoyl-phosphate synthetase, putative 0.0347 0.0394 0.039
Echinococcus granulosus acetyl coenzyme A carboxylase 1 0.4028 0.738 0.738
Echinococcus multilocularis Biotin lipoyl attachment 0.0141 0.0004 0.0004
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4 0.0546 0.0772 0.2905
Giardia lamblia Kinase, CMGC MAPK 0.5408 1 1
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0347 0.0394 0.039
Echinococcus granulosus Biotin lipoyl attachment 0.0141 0.0004 0.0004
Mycobacterium ulcerans acetyl/propionyl CoA carboxylase subunit beta 0.0546 0.0772 0.2905
Trichomonas vaginalis CMGC family protein kinase 0.5408 1 0.5
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.5408 1 1
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.1534 0.2647 1
Mycobacterium leprae Probable propionyl-CoA carboxylase beta chain 5 AccD5 (PCCASE) (PROPANOYL-COA:CARBON DIOXIDE LIGASE) 0.0546 0.0772 0.2905
Mycobacterium leprae ACETYL/PROPIONYL-CoA CARBOXYLASE (BETA SUBUNIT) ACCD6 0.0546 0.0772 0.2905
Echinococcus granulosus dihydrolipoyllysine residue succinyltransferase 0.0141 0.0004 0.0004
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.1534 0.2647 0.2645
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4_2 0.0546 0.0772 0.2905
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.4028 0.738 0.7379
Echinococcus granulosus mitogen activated protein kinase 0.5408 1 1
Leishmania major acetyl-CoA carboxylase, putative 0.4028 0.738 0.7379
Trichomonas vaginalis CMGC family protein kinase 0.5408 1 0.5
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.5408 1 1
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.1534 0.2647 1
Leishmania major propionyl-coa carboxylase beta chain, putative 0.0546 0.0772 0.0768
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.1534 0.2647 1
Echinococcus multilocularis mitogen activated protein kinase 3 0.5408 1 1
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.1534 0.2647 1
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.1534 0.2647 1
Schistosoma mansoni serine/threonine protein kinase 0.5408 1 1
Mycobacterium ulcerans carbamoyl phosphate synthase large subunit 0.0347 0.0394 0.1476
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0546 0.0772 0.0768
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.1534 0.2647 0.2645
Brugia malayi Carboxyl transferase domain containing protein 0.3887 0.7112 0.7111
Trichomonas vaginalis CMGC family protein kinase 0.5408 1 0.5
Toxoplasma gondii pyruvate carboxylase 0.1534 0.2647 0.2645
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.1534 0.2647 0.2647
Treponema pallidum pyruvate carboxylase subunit B 0.0141 0.0004 0.5
Echinococcus multilocularis propionyl coenzyme A carboxylase beta chain 0.0546 0.0772 0.0772
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.1534 0.2647 1
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0902 0.1448 0.1448
Echinococcus multilocularis dihydrolipoyllysine residue acetyltransferase 0.0141 0.0004 0.0004
Schistosoma mansoni pyruvate carboxylase 0.1534 0.2647 0.2645
Trypanosoma brucei glutamine hydrolysing (not ammonia-dependent) carbomoyl phosphate synthase, putative 0.0347 0.0394 0.039
Trypanosoma cruzi acetyl-CoA carboxylase, putative 0.0546 0.0772 0.0768
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.4028 0.738 0.738
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.5408 1 1
Mycobacterium ulcerans acetyl-coenzyme a carboxylase carboxyl transferase (subunit beta) AccD3 0.0546 0.0772 0.2905
Trypanosoma brucei unspecified product 0.1009 0.165 0.1647
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.5408 1 1
Leishmania major 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0546 0.0772 0.0768
Wolbachia endosymbiont of Brugia malayi Acetyl-CoA carboxylase, carboxyltransferase component 0.0546 0.0772 0.2905
Trypanosoma cruzi glutamine dependent carbamoyl-phosphate synthase, putative 0.0347 0.0394 0.039
Entamoeba histolytica acetyl-coA carboxylase, putative 0.0687 0.1039 0.5
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.1534 0.2647 0.2645
Echinococcus granulosus propionyl coenzyme A carboxylase beta chain 0.0546 0.0772 0.0772
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0546 0.0772 0.0768
Echinococcus multilocularis mitogen activated protein kinase 0.5408 1 1
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.1534 0.2647 0.2645
Chlamydia trachomatis biotin carboxylase 0.1393 0.238 1
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.1534 0.2647 0.2647
Echinococcus granulosus mitogen activated protein kinase 3 0.5408 1 1
Trichomonas vaginalis CMGC family protein kinase 0.5408 1 0.5
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.1534 0.2647 0.2645
Toxoplasma gondii acyl-CoA carboxyltransferase beta chain, putative 0.0546 0.0772 0.0768
Schistosoma mansoni acetyl-CoA carboxylase 0.4028 0.738 0.7379
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.5408 1 1
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.1534 0.2647 1
Mycobacterium ulcerans acetyl-/propionyl-CoA carboxylase subunit beta 0.0546 0.0772 0.2905
Trypanosoma cruzi acetyl-CoA carboxylase 0.2493 0.4468 0.4466
Mycobacterium tuberculosis Acetyl/propionyl-CoA carboxylase (beta subunit) AccD6 0.0546 0.0772 0.2905
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.3887 0.7112 0.7111
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.5408 1 1
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.5408 1 1
Echinococcus multilocularis dihydrolipoyllysine residue succinyltransferase 0.0141 0.0004 0.0004
Plasmodium vivax carbamoyl phosphate synthetase, putative 0.0347 0.0394 0.0742
Mycobacterium ulcerans pyruvate carboxylase 0.1534 0.2647 1
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.1534 0.2647 0.2645
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0347 0.0394 0.039
Toxoplasma gondii carbamoylphosphate synthetase 0.0347 0.0394 0.039
Wolbachia endosymbiont of Brugia malayi carbamoyl phosphate synthase large subunit 0.0347 0.0394 0.1476
Trypanosoma brucei acetyl-CoA carboxylase 0.4028 0.738 0.7379
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.5408 1 1
Trypanosoma brucei 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0546 0.0772 0.0768
Leishmania major carboxylase, putative 0.1534 0.2647 0.2645
Chlamydia trachomatis acetyl-coenzyme A carboxylase carboxyl transferase subunit beta 0.0546 0.0772 0.3233
Mycobacterium leprae Probable propyonyl-CoA carboxylase beta chain 4 AccD4 (Pccase) 0.0546 0.0772 0.2905
Echinococcus granulosus dihydrolipoyllysine residue acetyltransferase 0.0141 0.0004 0.0004
Mycobacterium tuberculosis Probable propionyl-CoA carboxylase beta chain 5 AccD5 (pccase) (propanoyl-CoA:carbon dioxide ligase) 0.0546 0.0772 0.2905
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.2915 0.5267 1
Plasmodium falciparum carbamoyl phosphate synthetase 0.0347 0.0394 0.0742
Schistosoma mansoni aspartate carbamoyltransferase 0.0347 0.0394 0.039
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.2915 0.5267 1
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 5 AccD5 0.0546 0.0772 0.2905
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.5408 1 1
Leishmania major carbamoyl-phosphate synthase, putative 0.0347 0.0394 0.039
Trypanosoma brucei protein kinase, putative 0.5408 1 1

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -5.283 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) -5.233 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) -5.185 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) -5.098 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) -5.03 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) -5.011 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) -5.005 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) -4.839 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) -4.721 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) -4.471 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

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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