Detailed information for compound 1624077

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 583.499 | Formula: C24H29N3O14
  • H donors: 1 H acceptors: 7 LogP: -0.38 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1nc2n(OC3OC(COC(=O)C)C(C(C3OC(=O)C)OC(=O)C)OC(=O)C)c(=O)c(c(c2c(=O)n1C)O)C
  • InChi: 1S/C24H29N3O14/c1-9-16(32)15-20(25-24(35-7)26(6)22(15)34)27(21(9)33)41-23-19(39-13(5)31)18(38-12(4)30)17(37-11(3)29)14(40-23)8-36-10(2)28/h14,17-19,23,32H,8H2,1-7H3
  • InChiKey: SBTADRDIBZMSBO-UHFFFAOYSA-N  


Substructure search Similarity search

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
Trichomonas vaginalis conserved hypothetical protein 0.0034 0.3245 0.4746
Brugia malayi SET domain containing protein 0.001 0.0447 0.0267
Schistosoma mansoni chromobox protein-related (chromobox 1) (heterochromatin 1) 0.001 0.0376 0.0572
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0028 0.2613 0.4069
Plasmodium falciparum pyruvate kinase 2 0.0015 0.097 0.2605
Echinococcus multilocularis pyruvate kinase 0.0015 0.097 0.151
Echinococcus granulosus pyruvate kinase 0.0015 0.097 0.151
Trichomonas vaginalis conserved hypothetical protein 0.0024 0.2062 0.2789
Schistosoma mansoni hypothetical protein 0.0028 0.2613 0.397
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0034 0.3245 0.9031
Loa Loa (eye worm) hypothetical protein 0.009 1 1
Brugia malayi Heterochromatin protein 1 0.006 0.6421 0.6353
Schistosoma mansoni tar DNA-binding protein 0.0055 0.5765 0.876
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0028 0.2613 0.4069
Toxoplasma gondii pyruvate kinase PyKII 0.0015 0.097 0.1194
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0016 0.1112 0.1217
Brugia malayi Pyruvate kinase, alpha/beta domain containing protein 0.0009 0.0241 0.0057
Mycobacterium tuberculosis Probable pyruvate kinase PykA 0.0029 0.2654 0.5
Schistosoma mansoni chromodomain helicase DNA binding protein 0.0011 0.0561 0.0853
Echinococcus granulosus chromodomain helicase DNA binding protein 4 0.0011 0.0561 0.0874
Loa Loa (eye worm) hypothetical protein 0.001 0.0376 0.0182
Toxoplasma gondii histone lysine methyltransferase SET1 0.0051 0.5344 1
Echinococcus granulosus GPCR family 2 0.0028 0.2613 0.4069
Schistosoma mansoni chromobox protein-related (chromobox 1) (heterochromatin 1) 0.001 0.0376 0.0572
Schistosoma mansoni hypothetical protein 0.0028 0.2613 0.397
Echinococcus multilocularis Chromo domain 0.001 0.0376 0.0586
Loa Loa (eye worm) heterochromatin protein 1 0.006 0.6421 0.6348
Onchocerca volvulus 0.0027 0.244 0.6497
Brugia malayi RNA binding protein 0.0055 0.5765 0.5685
Brugia malayi Latrophilin receptor protein 2 0.0028 0.2613 0.2473
Brugia malayi hypothetical protein 0.001 0.0376 0.0195
Loa Loa (eye worm) helicase 0.001 0.0376 0.0182
Onchocerca volvulus Pyruvate kinase homolog 0.0029 0.2654 0.7171
Loa Loa (eye worm) hypothetical protein 0.001 0.0376 0.0182
Trypanosoma brucei pyruvate kinase 1 0.0029 0.2654 0.5
Echinococcus multilocularis chromobox protein 1 0.006 0.6421 1
Brugia malayi Protein cec-1. 0.001 0.0376 0.0195
Loa Loa (eye worm) pyruvate kinase 0.0029 0.2654 0.2506
Loa Loa (eye worm) CHromoDomain protein family member 0.0011 0.0561 0.0371
Loa Loa (eye worm) hypothetical protein 0.0026 0.2369 0.2215
Brugia malayi CXXC zinc finger family protein 0.0027 0.244 0.2297
Onchocerca volvulus Pyruvate kinase homolog 0.0029 0.2654 0.7171
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0016 0.1112 0.1217
Loa Loa (eye worm) hypothetical protein 0.001 0.0376 0.0182
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0036 0.3552 1
Brugia malayi TAR-binding protein 0.0055 0.5765 0.5685
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0016 0.1112 0.1217
Echinococcus granulosus Chromobox protein 3 0.001 0.0376 0.0586
Echinococcus multilocularis pyruvate kinase 0.0029 0.2654 0.4133
Loa Loa (eye worm) hypothetical protein 0.001 0.0376 0.0182
Echinococcus granulosus pyruvate kinase 0.0015 0.097 0.151
Trypanosoma brucei pyruvate kinase 1, putative 0.0029 0.2654 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0016 0.1112 0.1217
Loa Loa (eye worm) hypothetical protein 0.0028 0.2613 0.2464
Echinococcus granulosus chromobox protein 1 0.006 0.6421 1
Plasmodium falciparum pyruvate kinase 0.0029 0.2654 1
Schistosoma mansoni hypothetical protein 0.0028 0.2613 0.397
Echinococcus multilocularis GPCR, family 2 0.0028 0.2613 0.4069
Echinococcus multilocularis pyruvate kinase 0.0023 0.1925 0.2998
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0028 0.2613 0.4069
Loa Loa (eye worm) hypothetical protein 0.0029 0.2654 0.2506
Trypanosoma cruzi pyruvate kinase 2, putative 0.0029 0.2654 0.5
Schistosoma mansoni chromodomain helicase DNA binding protein 0.001 0.0376 0.0572
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0013 0.0717 0.0564
Trichomonas vaginalis conserved hypothetical protein 0.0034 0.3245 0.4746
Echinococcus multilocularis pyruvate kinase 0.0015 0.097 0.151
Brugia malayi Valyl-tRNA synthetase 0.001 0.0376 0.0195
Echinococcus granulosus chromodomain helicase DNA binding protein 1 0.001 0.0376 0.0586
Giardia lamblia Pyruvate kinase 0.0029 0.2654 1
Echinococcus granulosus chromobox protein 2 0.001 0.0376 0.0586
Plasmodium vivax pyruvate kinase, putative 0.0029 0.2654 1
Brugia malayi RNA recognition motif domain containing protein 0.0055 0.5765 0.5685
Echinococcus multilocularis chromobox protein 2 0.001 0.0376 0.0586
Mycobacterium leprae Probable pyruvate kinase PykA 0.0029 0.2654 0.5
Schistosoma mansoni pyruvate kinase 0.0015 0.097 0.1473
Loa Loa (eye worm) CXXC zinc finger family protein 0.0027 0.244 0.2287
Trichomonas vaginalis chromobox protein, putative 0.0036 0.3552 0.5254
Trichomonas vaginalis pyruvate kinase, putative 0.0029 0.2654 0.3768
Schistosoma mansoni hypothetical protein 0.0061 0.6581 1
Schistosoma mansoni chromobox protein 0.001 0.0376 0.0572
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.001 0.0447 0.068
Brugia malayi chromobox protein homolog 3 0.0034 0.3245 0.3117
Brugia malayi latrophilin 2 splice variant baaae 0.0061 0.6581 0.6516
Loa Loa (eye worm) RNA binding protein 0.0055 0.5765 0.5679
Leishmania major pyruvate kinase 0.0029 0.2654 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0016 0.1112 0.1217
Echinococcus multilocularis pyruvate kinase 0.0029 0.2654 0.4133
Onchocerca volvulus Pyruvate kinase homolog 0.0029 0.2654 0.7171
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0057 0.608 0.9238
Trichomonas vaginalis chromobox protein, putative 0.006 0.6421 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0016 0.1112 0.1217
Trichomonas vaginalis pyruvate kinase, putative 0.0029 0.2654 0.3768
Schistosoma mansoni tar DNA-binding protein 0.0055 0.5765 0.876
Brugia malayi CHD4 protein 0.0011 0.0561 0.0383
Loa Loa (eye worm) hypothetical protein 0.001 0.0376 0.0182
Echinococcus multilocularis tar DNA binding protein 0.0055 0.5765 0.8978
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0016 0.1112 0.1217
Loa Loa (eye worm) latrophilin receptor protein 2 0.0028 0.2613 0.2464
Toxoplasma gondii pyruvate kinase PyK1 0.0029 0.2654 0.4585
Trichomonas vaginalis conserved hypothetical protein 0.0024 0.2062 0.2789
Leishmania major pyruvate kinase 0.0029 0.2654 0.5
Brugia malayi Type III restriction enzyme, res subunit family protein 0.001 0.0376 0.0195
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0008 0.0198 0.0308
Echinococcus granulosus pyruvate kinase 0.0029 0.2654 0.4133
Echinococcus granulosus pyruvate kinase 0.0029 0.2654 0.4133
Plasmodium vivax pyruvate kinase 2, putative 0.0015 0.097 0.2605
Echinococcus granulosus pyruvate kinase 0.0015 0.097 0.151
Loa Loa (eye worm) pyruvate kinase-PB 0.002 0.1607 0.1437
Brugia malayi Pyruvate kinase, muscle isozyme 0.0029 0.2654 0.2515
Schistosoma mansoni cpg binding protein 0.0027 0.244 0.3708
Loa Loa (eye worm) pyruvate kinase 0.0029 0.2654 0.2506
Echinococcus granulosus chromobox protein 1 0.006 0.6421 1
Echinococcus granulosus cpg binding protein 0.0029 0.2625 0.4088
Echinococcus multilocularis chromodomain helicase DNA binding protein 4 0.0011 0.0561 0.0874
Schistosoma mansoni cpg binding protein 0.0029 0.2625 0.3989
Echinococcus multilocularis chromodomain helicase DNA binding protein 1 0.001 0.0376 0.0586
Echinococcus multilocularis cpg binding protein 0.0029 0.2625 0.4088
Trichomonas vaginalis conserved hypothetical protein 0.0013 0.0771 0.0653
Echinococcus multilocularis chromobox protein 1 0.006 0.6421 1
Echinococcus granulosus tar DNA binding protein 0.0055 0.5765 0.8978
Schistosoma mansoni tar DNA-binding protein 0.0055 0.5765 0.876
Loa Loa (eye worm) TAR-binding protein 0.0055 0.5765 0.5679
Brugia malayi Calcitonin receptor-like protein seb-1 0.009 1 1
Schistosoma mansoni chromobox protein 0.006 0.6421 0.9757
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0008 0.0198 0.0308
Brugia malayi Pyruvate kinase, M2 isozyme 0.0029 0.2654 0.2515
Schistosoma mansoni pyruvate kinase 0.0029 0.2654 0.4033
Schistosoma mansoni chromobox protein 0.006 0.6421 0.9757
Brugia malayi M-phase phosphoprotein, mpp8 0.001 0.0376 0.0195
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0028 0.2613 0.2473
Schistosoma mansoni pyruvate kinase 0.0029 0.2654 0.4033
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0016 0.1112 0.1217
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0055 0.5765 0.5679
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0028 0.2613 0.4069
Echinococcus multilocularis Chromobox protein 3 0.001 0.0376 0.0586
Schistosoma mansoni hypothetical protein 0.001 0.0376 0.0572
Onchocerca volvulus 0.0026 0.2369 0.6276
Schistosoma mansoni tar DNA-binding protein 0.0055 0.5765 0.876
Schistosoma mansoni hypothetical protein 0.0028 0.2613 0.397
Trypanosoma cruzi pyruvate kinase 2, putative 0.0029 0.2654 0.5
Echinococcus granulosus Chromo domain 0.001 0.0376 0.0586
Onchocerca volvulus 0.001 0.0447 0.0223
Loa Loa (eye worm) pyruvate kinase 0.0029 0.2654 0.2506
Schistosoma mansoni tar DNA-binding protein 0.0055 0.5765 0.876
Brugia malayi Associated with TFs and helicases family protein 0.001 0.0376 0.0195
Loa Loa (eye worm) hypothetical protein 0.0034 0.3245 0.3108
Loa Loa (eye worm) hypothetical protein 0.001 0.0376 0.0182
Loa Loa (eye worm) hypothetical protein 0.0061 0.6581 0.6512
Entamoeba histolytica pyruvate kinase, putative 0.002 0.1607 1
Chlamydia trachomatis pyruvate kinase 0.0029 0.2654 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.009 1 1
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0013 0.0771 0.0653
Loa Loa (eye worm) hypothetical protein 0.001 0.0376 0.0182
Trichomonas vaginalis chromobox protein, putative 0.0036 0.3552 0.5254
Mycobacterium ulcerans pyruvate kinase 0.0029 0.2654 0.5
Loa Loa (eye worm) hypothetical protein 0.002 0.1607 0.1437
Schistosoma mansoni cpg binding protein 0.0029 0.2625 0.3989
Schistosoma mansoni chromobox protein 0.001 0.0376 0.0572
Echinococcus multilocularis pyruvate kinase 0.0015 0.097 0.151
Trichomonas vaginalis chromobox protein, putative 0.006 0.6421 1

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 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 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 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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