Detailed information for compound 1540576

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 408.389 | Formula: C15H16N6O6S
  • H donors: 4 H acceptors: 7 LogP: -2.01 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O[C@@H]1[C@@H](CNC2=NS(=O)(=O)c3c2cccc3)O[C@H]([C@@H]1O)n1cnc(n1)C(=O)N
  • InChi: 1S/C15H16N6O6S/c16-12(24)14-18-6-21(19-14)15-11(23)10(22)8(27-15)5-17-13-7-3-1-2-4-9(7)28(25,26)20-13/h1-4,6,8,10-11,15,22-23H,5H2,(H2,16,24)(H,17,20)/t8-,10-,11-,15-/m1/s1
  • InChiKey: HBBKFRJKDMHLNT-ORXWAGORSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus heat shock protein 90 0.0632 0.9657 1
Trypanosoma cruzi heat shock protein 85, putative 0.0503 0.7576 0.7827
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0129 0.1518 0.1502
Trypanosoma brucei heat shock protein, putative 0.0632 0.9657 1
Mycobacterium tuberculosis Two component sensor histidine kinase DosT 0.0129 0.1518 0.145
Echinococcus multilocularis heat shock protein 90 0.0632 0.9657 1
Trichomonas vaginalis DNA topoisomerase II, putative 0.0129 0.1518 0.1502
Mycobacterium tuberculosis Possible two component system response sensor kinase membrane associated PhoR 0.0129 0.1518 0.145
Mycobacterium ulcerans two component system response phosphate sensor kinase, PhoR 0.0129 0.1518 0.145
Trypanosoma brucei heat shock protein, putative 0.0632 0.9657 1
Mycobacterium tuberculosis Two component sensor kinase MprB 0.0129 0.1518 0.145
Trichomonas vaginalis sensor histidine kinase, putative 0.0129 0.1518 0.1502
Schistosoma mansoni hypothetical protein 0.0187 0.2463 0.2551
Schistosoma mansoni pyruvate dehydrogenase 0.0129 0.1518 0.1572
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.004 0.008 0.0082
Leishmania major heat shock protein 83-1 0.0632 0.9657 1
Onchocerca volvulus Heat shock protein 75 kDa, mitochondrial homolog 0.0259 0.3625 1
Loa Loa (eye worm) hypothetical protein 0.0279 0.3956 0.4097
Echinococcus multilocularis heat shock protein 75 kDa, mitochondrial 0.0259 0.3625 0.3753
Loa Loa (eye worm) hypothetical protein 0.0075 0.0654 0.0677
Echinococcus multilocularis beta LACTamase domain containing family member 0.004 0.008 0.0082
Brugia malayi kinase, mitochondrial precursor 0.0129 0.1518 0.1572
Leishmania major heat shock protein 83-1 0.0632 0.9657 1
Leishmania major heat shock protein 83-1 0.0632 0.9657 1
Mycobacterium ulcerans two component sensory transduction histidine kinase MtrB 0.0129 0.1518 0.145
Trichomonas vaginalis heat shock protein, putative 0.0259 0.3625 0.3701
Mycobacterium ulcerans arylamine N-acetyltransferase Nat 0.0653 1 1
Schistosoma mansoni heat shock protein 0.0632 0.9657 1
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.177 0.1832
Brugia malayi beta-lactamase family protein 0.004 0.008 0.0082
Trichomonas vaginalis sensory transduction histidine kinase, putative 0.0129 0.1518 0.1502
Plasmodium vivax heat shock protein 86, putative 0.0632 0.9657 1
Brugia malayi Endoplasmin precursor 0.0632 0.9657 1
Mycobacterium tuberculosis Possible two component sensor kinase 0.0129 0.1518 0.145
Treponema pallidum heat shock protein 90 0.0503 0.7576 1
Echinococcus granulosus heat shock protein 0.0632 0.9657 1
Trichomonas vaginalis receptor histidine kinase, putative 0.0129 0.1518 0.1502
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0204 0.2739 0.2836
Loa Loa (eye worm) hypothetical protein 0.004 0.008 0.0082
Trypanosoma cruzi developmentally regulated phosphoprotein, putative 0.0129 0.1518 0.1502
Trichomonas vaginalis two component sensor and regulator histidine kinase bacteria, putative 0.0129 0.1518 0.1502
Leishmania major lipophosphoglycan biosynthetic protein, putative,heat shock protein 90, putative,glucose regulated protein 94, putative 0.0503 0.7576 0.7827
Mycobacterium tuberculosis Probable two component sensor kinase 0.0129 0.1518 0.145
Mycobacterium ulcerans two component sensor histidine kinase PrrB 0.0129 0.1518 0.145
Loa Loa (eye worm) hypothetical protein 0.004 0.008 0.0082
Chlamydia trachomatis DNA gyrase subunit B 0.0129 0.1518 0.5
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0254 0.3545 0.3493
Trichomonas vaginalis heat shock protein, putative 0.0503 0.7576 0.7827
Plasmodium falciparum heat shock protein 90, putative 0.0259 0.3625 0.2588
Mycobacterium tuberculosis Conserved protein 0.0129 0.1518 0.145
Leishmania major mitochondrial DNA topoisomerase II 0.0129 0.1518 0.1502
Mycobacterium tuberculosis DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.0129 0.1518 0.145
Loa Loa (eye worm) hypothetical protein 0.0199 0.2661 0.2755
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0199 0.2661 0.7282
Echinococcus granulosus DNA topoisomerase 2 alpha 0.0129 0.1518 0.1572
Mycobacterium tuberculosis Two component sensor histidine kinase PrrB 0.0129 0.1518 0.145
Loa Loa (eye worm) heat shock protein 90 0.0632 0.9657 1
Plasmodium falciparum heat shock protein 90 0.0632 0.9657 1
Entamoeba histolytica 90 kDa heat shock protein, putative 0.0259 0.3625 0.2588
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.004 0.008 0.0082
Leishmania major heat shock protein 83-1 0.0632 0.9657 1
Trypanosoma brucei heat shock protein 84, putative 0.0259 0.3625 0.3701
Leishmania major heat shock protein 83-1 0.0632 0.9657 1
Trypanosoma brucei DNA topoisomerase II alpha, putative 0.0129 0.1518 0.1502
Mycobacterium leprae PUTATIVE TWO COMPONENT SENSOR HISTIDINE KINASE SENX3 0.0129 0.1518 0.1919
Mycobacterium leprae TWO COMPONENT SENSOR HISTIDINE KINASE PRRB 0.0129 0.1518 0.1919
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.004 0.008 0.0082
Trichomonas vaginalis sensory transduction histidine kinase bacterial, putative 0.0129 0.1518 0.1502
Entamoeba histolytica heat shock protein 90, putative 0.0632 0.9657 1
Schistosoma mansoni hypothetical protein 0.0187 0.2463 0.2551
Echinococcus multilocularis endoplasmin 0.0503 0.7576 0.7845
Mycobacterium tuberculosis Two component sensor kinase [second part] 0.0129 0.1518 0.145
Mycobacterium tuberculosis Probable sensor protein KdpD 0.0129 0.1518 0.145
Leishmania major heat shock protein 83-1 0.0632 0.9657 1
Trichomonas vaginalis sensory transduction histidine kinase bacterial, putative 0.0129 0.1518 0.1502
Wolbachia endosymbiont of Brugia malayi heat shock protein 90 0.0503 0.7576 1
Plasmodium falciparum endoplasmin, putative 0.0387 0.5706 0.5145
Echinococcus multilocularis heat shock protein 0.0632 0.9657 1
Plasmodium vivax heat shock protein 90, putative 0.0259 0.3625 0.3701
Loa Loa (eye worm) hypothetical protein 0.004 0.008 0.0082
Loa Loa (eye worm) hypothetical protein 0.004 0.008 0.0082
Brugia malayi Probable DNA topoisomerase II 0.0129 0.1518 0.1572
Trypanosoma brucei DNA topoisomerase II beta, putative 0.0129 0.1518 0.1502
Mycobacterium ulcerans putative regultory protein 0.0129 0.1518 0.145
Trypanosoma brucei heat shock protein, putative 0.0632 0.9657 1
Mycobacterium ulcerans two component sensor histidine kinase DevS 0.0129 0.1518 0.145
Trypanosoma cruzi heat shock protein 90, putative 0.0373 0.5469 0.5627
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0129 0.1518 0.4058
Toxoplasma gondii Hsp90 domain-containing protein 0.0259 0.3625 0.3701
Trichomonas vaginalis heat shock protein, putative 0.0387 0.5706 0.5875
Mycobacterium leprae Probable two component sensor kinase MprB 0.0129 0.1518 0.1919
Mycobacterium leprae PROBABLE CHAPERONE PROTEIN HTPG (HEAT SHOCK PROTEIN) (HSP90 FAMILY PROTEIN) (HIGH TEMPERATURE PROTEIN G) 0.0503 0.7576 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.011 0.1217 0.1261
Trypanosoma cruzi heat shock protein 90, putative 0.0503 0.7576 0.7827
Leishmania major heat shock protein 83-1 0.0632 0.9657 1
Echinococcus granulosus beta LACTamase domain containing family member 0.004 0.008 0.0082
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.177 0.1832
Trichomonas vaginalis heat shock protein, putative 0.0503 0.7576 0.7827
Brugia malayi Calcitonin receptor-like protein seb-1 0.011 0.1217 0.1261
Loa Loa (eye worm) hypothetical protein 0.0129 0.1518 0.1572
Mycobacterium tuberculosis Two component sensory transduction histidine kinase MtrB 0.0129 0.1518 0.145
Trypanosoma cruzi Histidine kinase-, DNA gyrase B-, and HSP90-like ATPase, putative 0.0129 0.1518 0.1502
Plasmodium vivax hypothetical protein, conserved 0.0129 0.1518 0.1502
Trypanosoma cruzi DNA topoisomerase II, putative 0.0129 0.1518 0.1502
Trypanosoma brucei heat shock protein, putative 0.0632 0.9657 1
Mycobacterium ulcerans heat shock protein 90 0.0503 0.7576 0.7556
Mycobacterium tuberculosis Two component sensor histidine kinase DevS 0.0129 0.1518 0.145
Trichomonas vaginalis mismatch repair protein Mlh1C (mutL homolog) 0.0129 0.1518 0.1502
Brugia malayi N-terminal motif family protein 0.0199 0.2661 0.2755
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0129 0.1518 0.1502
Loa Loa (eye worm) hypothetical protein 0.0129 0.1518 0.1572
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0204 0.2739 0.2836
Leishmania major heat shock protein 83-1 0.0632 0.9657 1
Leishmania major DNA topoisomerase ii 0.0129 0.1518 0.1502
Schistosoma mansoni heat shock protein 0.0632 0.9657 1
Leishmania major heat shock protein 83-1 0.0632 0.9657 1
Giardia lamblia Grp94/Hsp90 0.0503 0.7576 0.7443
Trypanosoma brucei heat shock protein, putative 0.0632 0.9657 1
Plasmodium vivax heat shock protein, putative 0.0259 0.3625 0.3701
Loa Loa (eye worm) hypothetical protein 0.004 0.008 0.0082
Chlamydia trachomatis DNA gyrase subunit B 0.0129 0.1518 0.5
Echinococcus granulosus heat shock protein 75 kDa mitochondrial 0.0259 0.3625 0.3753
Loa Loa (eye worm) hypothetical protein 0.004 0.008 0.0082
Plasmodium vivax DNA topoisomerase II, putative 0.0129 0.1518 0.1502
Leishmania major heat shock protein 83-1 0.0632 0.9657 1
Leishmania major hypothetical protein, conserved 0.0129 0.1518 0.1502
Mycobacterium tuberculosis Two component sensor histidine kinase TrcS 0.0129 0.1518 0.145
Schistosoma mansoni hypothetical protein 0.0075 0.0654 0.0677
Trichomonas vaginalis receptor histidine kinase, putative 0.0129 0.1518 0.1502
Brugia malayi beta-lactamase 0.004 0.008 0.0082
Toxoplasma gondii heat shock protein HSP90 0.0632 0.9657 1
Leishmania major heat shock protein 83-1 0.0632 0.9657 1
Trypanosoma brucei developmentally regulated phosphoprotein 0.0129 0.1518 0.1502
Mycobacterium ulcerans two component regulator - sensor kinase 0.0129 0.1518 0.145
Brugia malayi latrophilin 2 splice variant baaae 0.0075 0.0654 0.0677
Leishmania major heat shock protein 83-1 0.0632 0.9657 1
Plasmodium falciparum heat shock protein 90, putative 0.0259 0.3625 0.2588
Leishmania major heat shock protein 83-1 0.0632 0.9657 1
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.0129 0.1518 0.4058
Mycobacterium tuberculosis Probable chaperone protein HtpG (heat shock protein) (HSP90 family protein) (high temperature protein G) 0.0503 0.7576 0.7556
Mycobacterium ulcerans two component sensor histidine kinase SenX3 0.0129 0.1518 0.145
Entamoeba histolytica heat shock protein 90, putative 0.0632 0.9657 1
Trypanosoma brucei heat shock protein 90, putative 0.0632 0.9657 1
Trypanosoma brucei heat shock protein 90, putative 0.0632 0.9657 1
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.0129 0.1518 0.1572
Trypanosoma cruzi heat shock protein 85, putative 0.0632 0.9657 1
Brugia malayi MH2 domain containing protein 0.0144 0.177 0.1832
Trypanosoma brucei Heat shock protein 83, putative 0.0632 0.9657 1
Mycobacterium ulcerans sensor kinase from two component regulatory system 0.0129 0.1518 0.145
Echinococcus multilocularis heat shock protein 90 0.0503 0.7576 0.7845
Echinococcus granulosus heat shock protein 90 0.0503 0.7576 0.7845
Leishmania major heat shock protein 83-1 0.0632 0.9657 1
Trichomonas vaginalis heat shock protein, putative 0.0503 0.7576 0.7827
Mycobacterium ulcerans two component system membrane associated sensor kinase 0.0129 0.1518 0.145
Loa Loa (eye worm) hypothetical protein 0.0129 0.1518 0.1572
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0129 0.1518 0.1502
Loa Loa (eye worm) beta-lactamase 0.004 0.008 0.0082
Mycobacterium leprae Probable two-component sensor kinase 0.0129 0.1518 0.1919
Trypanosoma brucei Histidine kinase-, DNA gyrase B-, and HSP90-like ATPase, putative 0.0129 0.1518 0.1502
Trypanosoma cruzi heat shock protein 85, putative 0.0632 0.9657 1
Trypanosoma brucei heat shock protein, putative 0.0632 0.9657 1
Trypanosoma brucei heat shock protein, putative 0.0632 0.9657 1
Trypanosoma cruzi heat shock protein, putative 0.0259 0.3625 0.3701
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.0129 0.1518 0.1572
Toxoplasma gondii heat shock protein 90, putative 0.0632 0.9657 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0279 0.3956 0.4097
Schistosoma mansoni endoplasmin 0.0632 0.9657 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.004 0.008 0.0082
Trichomonas vaginalis endoplasmin, putative 0.0387 0.5706 0.5875
Schistosoma mansoni heat shock protein 0.0259 0.3625 0.3753
Mycobacterium ulcerans two component sensor kinase MprB 0.0129 0.1518 0.145
Giardia lamblia Heat shock protein HSP 90-alpha 0.0503 0.7576 0.7443
Brugia malayi beta-lactamase family protein 0.004 0.008 0.0082
Trypanosoma cruzi DNA topoisomerase II, putative 0.0129 0.1518 0.1502
Echinococcus granulosus heat shock protein heat shock protein 90 alpha 0.0503 0.7576 0.7845
Trypanosoma cruzi heat shock protein 85, putative 0.0632 0.9657 1
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0129 0.1518 0.1502
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0129 0.1518 0.1502
Trypanosoma brucei DNA topoisomerase ii 0.0129 0.1518 0.1502
Brugia malayi heat shock protein 90 0.0632 0.9657 1
Loa Loa (eye worm) TOPoisomerase family member 0.0129 0.1518 0.1572
Toxoplasma gondii heat shock protein 75, putative 0.0259 0.3625 0.3701
Echinococcus granulosus endoplasmin 0.0503 0.7576 0.7845
Echinococcus granulosus geminin 0.0187 0.2463 0.2551
Leishmania major heat shock protein, putative 0.0259 0.3625 0.3701
Schistosoma mansoni DNA topoisomerase II 0.0129 0.1518 0.1572
Plasmodium vivax DNA gyrase subunit B, putative 0.0129 0.1518 0.1502
Leishmania major heat shock protein 83-1 0.0632 0.9657 1
Toxoplasma gondii DNA topoisomerase 2, putative 0.0129 0.1518 0.1502
Giardia lamblia Heat shock protein HSP 90-alpha 0.0632 0.9657 1
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0129 0.1518 0.4058
Chlamydia trachomatis two component regulatory system sensor histidine kinase 0.0129 0.1518 0.5
Mycobacterium tuberculosis Possible two component sensor kinase TcrY 0.0129 0.1518 0.145
Trypanosoma cruzi heat shock protein 90, putative 0.0632 0.9657 1
Brugia malayi DNA topoisomerase II, alpha isozyme 0.0129 0.1518 0.1572
Brugia malayi Hsp90 protein 0.0259 0.3625 0.3753
Schistosoma mansoni endoplasmin 0.0632 0.9657 1
Plasmodium vivax endoplasmin, putative 0.0632 0.9657 1
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.0129 0.1518 0.1572
Leishmania major heat shock protein 83-1 0.0632 0.9657 1
Leishmania major developmentally regulated phosphoprotein-like protein 0.0129 0.1518 0.1502
Loa Loa (eye worm) endoplasmin 0.0632 0.9657 1
Echinococcus granulosus Pyruvate dehydrogenase lipoamide kinase 0.0129 0.1518 0.1572
Mycobacterium ulcerans DNA gyrase subunit B 0.0129 0.1518 0.145
Trichomonas vaginalis heat shock protein, putative 0.0632 0.9657 1
Loa Loa (eye worm) heat shock protein 75 0.0259 0.3625 0.3753
Trypanosoma brucei heat shock protein, putative 0.0632 0.9657 1
Echinococcus multilocularis geminin 0.0187 0.2463 0.2551
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.0129 0.1518 0.1572
Leishmania major heat shock protein 83-1 0.0632 0.9657 1
Trypanosoma cruzi Heat shock protein 83, putative 0.0632 0.9657 1
Mycobacterium ulcerans two component sensor histidine kinase TrcS 0.0129 0.1518 0.145

Activities

Activity type Activity value Assay description Source Reference
AbsAC40_uM (functional) > 35 uM PUBCHEM_BIOASSAY: HTS using DiI-HDL to assay lipid transfer in ldlA[SR-BI] cells Measured in Cell-Based System Using Plate Reader - 2085-01_Activator_Dose_CherryPick_Activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 5.6234 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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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