Detailed information for compound 1126197

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 555.666 | Formula: C27H29N3O6S2
  • H donors: 1 H acceptors: 5 LogP: 3.92 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC[C@H](N1C[C@H](C)[C@@H](Oc2c(C1=O)cc(cn2)c1cc2c(o1)cccc2)CN(S(=O)(=O)c1cccs1)C)C
  • InChi: 1S/C27H29N3O6S2/c1-17-14-30(18(2)16-31)27(32)21-11-20(23-12-19-7-4-5-8-22(19)35-23)13-28-26(21)36-24(17)15-29(3)38(33,34)25-9-6-10-37-25/h4-13,17-18,24,31H,14-16H2,1-3H3/t17-,18+,24-/m0/s1
  • InChiKey: SPKVKSMFQLUUDJ-RHGYRFJNSA-N  

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 ataxin 2 Starlite/ChEMBL No references

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
Loa Loa (eye worm) steroid hormone receptor 0.0022 0.0047 0.0688
Trichomonas vaginalis CMGC family protein kinase 0.005 0.0262 1
Echinococcus multilocularis mitogen activated protein kinase 3 0.005 0.0262 0.0337
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0022 0.0047 0.0688
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0022 0.0047 0.0688
Brugia malayi hypothetical protein 0.0038 0.0175 0.2568
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0039 0.0179 0.2625
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0155 0.1057 0.4194
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0022 0.0047 0.0688
Toxoplasma gondii ABC1 family protein 0.0039 0.0175 0.3605
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.005 0.0262 0.0661
Mycobacterium ulcerans hypothetical protein 0.0173 0.119 0.1033
Onchocerca volvulus 0.0029 0.0101 0.4221
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0038 0.0175 0.02
Echinococcus multilocularis lamin dm0 0.0029 0.0101 0.0085
Trypanosoma cruzi hypothetical protein, conserved 0.0039 0.0175 0.0272
Echinococcus granulosus intermediate filament protein 0.0029 0.0101 0.021
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0114 0.5
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0039 0.0175 0.0515
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0022 0.0047 0.0688
Brugia malayi Steroid receptor seven-up type 2 0.0022 0.0047 0.0688
Schistosoma mansoni nuclear hormone receptor 0.0022 0.0047 0.0018
Schistosoma mansoni hypothetical protein 0.0044 0.0213 0.0663
Schistosoma mansoni thyroid hormone receptor 0.0022 0.0047 0.0018
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.0254 0.0804
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0046 0.0232 0.0526
Brugia malayi CHE-14 protein 0.0045 0.0226 0.3315
Echinococcus granulosus sterol regulatory element binding protein 0.0045 0.0226 0.0694
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0053 0.0285 0.0371
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.005 0.0262 0.0661
Leishmania major mitochondrial DNA polymerase beta 0.0328 0.2363 1
Brugia malayi hypothetical protein 0.003 0.0114 0.1673
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.005 0.0262 0.0661
Mycobacterium ulcerans transcriptional regulator 0.1337 1 1
Schistosoma mansoni hypothetical protein 0.0044 0.0213 0.0663
Loa Loa (eye worm) hypothetical protein 0.0105 0.068 1
Brugia malayi intermediate filament protein 0.0029 0.0101 0.1483
Echinococcus granulosus Protein patched homolog 1 0.0045 0.0226 0.0694
Echinococcus granulosus mitogen activated protein kinase 0.005 0.0262 0.0838
Trypanosoma cruzi hypothetical protein, conserved 0.0039 0.0175 0.0272
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0045 0.0226 0.3315
Schistosoma mansoni transcription factor LCR-F1 0.0038 0.0175 0.0514
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0022 0.0047 0.0688
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0036 0.0156 0.0171
Loa Loa (eye worm) hypothetical protein 0.0039 0.0175 0.2572
Schistosoma mansoni hypothetical protein 0.0362 0.2621 1
Schistosoma mansoni hypothetical protein 0.0044 0.0213 0.0663
Schistosoma mansoni hypothetical protein 0.0044 0.0213 0.0663
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.005 0.0262 0.8758
Schistosoma mansoni retinoic acid receptor RXR 0.0022 0.0047 0.0018
Brugia malayi Metabotropic glutamate receptor precursor. 0.0043 0.0209 0.3075
Loa Loa (eye worm) hypothetical protein 0.0022 0.0047 0.0688
Brugia malayi steroid hormone receptor 0.0022 0.0047 0.0688
Schistosoma mansoni coup transcription factor 0.0022 0.0047 0.0018
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0246 0.1745 0.1598
Echinococcus granulosus metabotropic glutamate receptor 2 0.0036 0.0156 0.0426
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.005 0.0262 0.0661
Schistosoma mansoni thyroid hormone receptor 0.0022 0.0047 0.0018
Loa Loa (eye worm) intermediate filament protein 0.0029 0.0101 0.1483
Loa Loa (eye worm) beta-lactamase 0.0039 0.0175 0.2572
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0022 0.0047 0.0688
Onchocerca volvulus 0.0039 0.0175 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0039 0.0175 0.0498
Echinococcus granulosus metabotropic glutamate receptor 5 0.0053 0.0285 0.0923
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0328 0.2363 1
Loa Loa (eye worm) hypothetical protein 0.0022 0.0047 0.0688
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.005 0.0262 0.0661
Schistosoma mansoni serine/threonine protein kinase 0.005 0.0262 0.0854
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.0254 0.0323
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.0254 0.0804
Brugia malayi beta-lactamase family protein 0.0039 0.0175 0.2572
Onchocerca volvulus 0.0039 0.0175 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.0175 0.2572
Schistosoma mansoni intermediate filament proteins 0.0029 0.0101 0.0227
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0022 0.0047 0.0688
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0049 0.0254 0.373
Brugia malayi photoreceptor-specific nuclear receptor 0.0022 0.0047 0.0688
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0022 0.0047 0.0018
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0022 0.0047 0.0018
Echinococcus granulosus expressed conserved protein 0.0099 0.0632 0.2274
Loa Loa (eye worm) hypothetical protein 0.0055 0.0302 0.4445
Loa Loa (eye worm) hypothetical protein 0.0039 0.0175 0.2572
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0022 0.0047 0.0688
Loa Loa (eye worm) hypothetical protein 0.0022 0.0047 0.0688
Brugia malayi hypothetical protein 0.002 0.0032 0.0473
Echinococcus multilocularis beta LACTamase domain containing family member 0.0039 0.0175 0.02
Echinococcus multilocularis sterol regulatory element binding protein 0.0045 0.0226 0.0279
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0868 0.6447 1
Schistosoma mansoni metabotropic glutamate receptor 0.0036 0.0156 0.0442
Loa Loa (eye worm) hypothetical protein 0.0022 0.0047 0.0688
Brugia malayi MAP kinase sur-1 0.005 0.0262 0.3857
Echinococcus multilocularis protein dispatched 1 0.0052 0.0274 0.0355
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0254 0.082
Loa Loa (eye worm) hypothetical protein 0.0028 0.0097 0.1425
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0328 0.2363 1
Toxoplasma gondii hypothetical protein 0.0053 0.0284 1
Mycobacterium ulcerans TetR family transcriptional regulator 0.1337 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0254 0.082
Echinococcus multilocularis musashi 0.0029 0.0101 0.0085
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0039 0.0175 0.2572
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0155 0.1057 0.4194
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.0254 0.0323
Plasmodium vivax hypothetical protein, conserved 0.0039 0.0175 1
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0107 0.0693 0.2523
Brugia malayi beta-lactamase 0.0039 0.0175 0.2572
Schistosoma mansoni lamin 0.0029 0.0101 0.0227
Loa Loa (eye worm) glutamate receptor 0.0017 0.0012 0.0172
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0022 0.0047 0.0018
Echinococcus multilocularis Niemann Pick C1 protein 0.0105 0.068 0.099
Brugia malayi beta-lactamase family protein 0.0039 0.0175 0.2572
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0022 0.0047 0.0688
Trichomonas vaginalis CMGC family protein kinase 0.005 0.0262 1
Echinococcus multilocularis geminin 0.0362 0.2621 0.4022
Brugia malayi Nuclear hormone receptor-like 1 0.0022 0.0047 0.0688
Loa Loa (eye worm) hypothetical protein 0.0039 0.0175 0.2572
Echinococcus multilocularis expressed conserved protein 0.0099 0.0632 0.0914
Brugia malayi Intermediate filament tail domain containing protein 0.0029 0.0101 0.1483
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.005 0.0262 0.3857
Echinococcus multilocularis mitogen activated protein kinase 0.005 0.0262 0.0337
Loa Loa (eye worm) hypothetical protein 0.0022 0.0047 0.0688
Mycobacterium ulcerans AcrR family transcriptional regulator 0.1337 1 1
Loa Loa (eye worm) hypothetical protein 0.0029 0.0101 0.1483
Loa Loa (eye worm) hypothetical protein 0.0045 0.0226 0.3315
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0022 0.0047 0.0688
Loa Loa (eye worm) hypothetical protein 0.003 0.0114 0.1673
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0328 0.2363 1
Brugia malayi metabotropic glutamate receptor type 2 0.0021 0.0042 0.0622
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0029 0.0101 0.1483
Echinococcus granulosus lamin 0.0029 0.0101 0.021
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.005 0.0262 0.0661
Echinococcus granulosus geminin 0.0362 0.2621 1
Mycobacterium tuberculosis Transcriptional regulatory repressor protein (TetR-family) EthR 0.1337 1 1
Loa Loa (eye worm) hypothetical protein 0.0053 0.0285 0.4181
Trypanosoma brucei hypothetical protein, conserved 0.0039 0.0175 0.0272
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0039 0.0175 0.0515
Echinococcus granulosus lamin dm0 0.0029 0.0101 0.021
Brugia malayi Niemann-Pick C1 protein precursor 0.0105 0.068 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0254 0.082
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0022 0.0047 0.0688
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0038 0.0175 0.0497
Schistosoma mansoni lamin 0.0029 0.0101 0.0227
Brugia malayi nuclear hormone receptor 0.0022 0.0047 0.0688
Trichomonas vaginalis CMGC family protein kinase 0.005 0.0262 1
Loa Loa (eye worm) hypothetical protein 0.0022 0.0047 0.0688
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0039 0.0175 0.2572
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0056 0.0309 0.0865
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0022 0.0047 0.0018
Loa Loa (eye worm) hypothetical protein 0.0039 0.0175 0.2572
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0022 0.0047 0.0688
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.005 0.0262 0.0661
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0155 0.1057 0.4194
Schistosoma mansoni hypothetical protein 0.0362 0.2621 1
Trypanosoma brucei protein kinase, putative 0.005 0.0262 0.0661
Loa Loa (eye worm) glutamate receptor 0.0043 0.0209 0.3075
Schistosoma mansoni patched 1 0.0045 0.0226 0.0711
Schistosoma mansoni RAR-like nuclear receptor 0.0022 0.0047 0.0018
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0022 0.0047 0.0688
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0046 0.0232 0.0526
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0114 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0022 0.0047 0.0688
Trichomonas vaginalis CMGC family protein kinase 0.005 0.0262 1
Brugia malayi ecdysteroid receptor 0.0022 0.0047 0.0688
Loa Loa (eye worm) hypothetical protein 0.0022 0.0047 0.0688
Echinococcus multilocularis Niemann Pick C1 protein 0.0151 0.1022 0.1524
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0022 0.0047 0.0688
Leishmania major hypothetical protein, conserved 0.0039 0.0175 0.0272
Echinococcus granulosus mitogen activated protein kinase 3 0.005 0.0262 0.0838
Onchocerca volvulus 0.0029 0.0101 0.4221
Onchocerca volvulus 0.0039 0.0175 1
Loa Loa (eye worm) hypothetical protein 0.0022 0.0047 0.0688
Schistosoma mansoni steroid hormone receptor ad4bp 0.0022 0.0047 0.0018
Trichomonas vaginalis conserved hypothetical protein 0.0045 0.0226 0.5782
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0022 0.0047 0.0018
Schistosoma mansoni hypothetical protein 0.0038 0.0175 0.0514
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0022 0.0047 0.0688
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0022 0.0047 0.0688
Mycobacterium tuberculosis Conserved hypothetical protein 0.0173 0.119 0.1033
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0046 0.0232 0.0526
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0046 0.0232 0.0526
Echinococcus granulosus Niemann Pick C1 protein 0.0105 0.068 0.2462
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0022 0.0047 0.0688
Giardia lamblia Kinase, CMGC MAPK 0.005 0.0262 0.5
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0105 0.068 1
Echinococcus multilocularis protein patched 0.0045 0.0226 0.0279
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0049 0.0254 0.373
Loa Loa (eye worm) hypothetical protein 0.0039 0.0175 0.2572
Brugia malayi nuclear receptor NHR-88 0.0022 0.0047 0.0688
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0049 0.0254 0.0821
Echinococcus granulosus Niemann Pick C1 protein 0.0151 0.1022 0.379
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0022 0.0047 0.0018
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0022 0.0047 0.0688
Echinococcus multilocularis lamin 0.0029 0.0101 0.0085
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0022 0.0047 0.0688

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.2589 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 15.8489 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23

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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