Detailed information for compound 921827

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 512.623 | Formula: C20H24N4O6S3
  • H donors: 3 H acceptors: 6 LogP: 0.5 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 2
  • SMILES: SCC/C=C/[C@@H]1CC(=O)NCc2scc(n2)C2=N[C@@](C(=O)N[C@H](C(=O)O1)CC(=O)O)(C)CS2
  • InChi: 1S/C20H24N4O6S3/c1-20-10-33-17(24-20)13-9-32-15(22-13)8-21-14(25)6-11(4-2-3-5-31)30-18(28)12(7-16(26)27)23-19(20)29/h2,4,9,11-12,31H,3,5-8,10H2,1H3,(H,21,25)(H,23,29)(H,26,27)/b4-2+/t11-,12+,20+/m1/s1
  • InChiKey: MWFOONMNVBPVQC-IRUIRIKDSA-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 histone deacetylase 3 Starlite/ChEMBL References
Homo sapiens histone deacetylase 2 Starlite/ChEMBL References
Homo sapiens histone deacetylase 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania infantum histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Brugia malayi Histone deacetylase 1 Get druggable targets OG5_126742 All targets in OG5_126742
Candida albicans one of two distinct genes with strong similarity to S. cerevisiae RPD3 (YNL330C) SIN3 histone deacetylase complex component Get druggable targets OG5_126742 All targets in OG5_126742
Trichomonas vaginalis histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative Get druggable targets OG5_126742 All targets in OG5_126742
Candida albicans one of two distinct genes with strong similarity to S. cerevisiae RPD3 (YNL330C) SIN3 histone deacetylase complex component Get druggable targets OG5_126742 All targets in OG5_126742
Echinococcus multilocularis histone deacetylase 3 Get druggable targets OG5_126742 All targets in OG5_126742
Brugia malayi histone deacetylase 3 (HD3) Get druggable targets OG5_126742 All targets in OG5_126742
Plasmodium vivax histone deacetylase 1, putative Get druggable targets OG5_126742 All targets in OG5_126742
Babesia bovis histone deacetylase Get druggable targets OG5_126742 All targets in OG5_126742
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126742 All targets in OG5_126742
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative Get druggable targets OG5_126742 All targets in OG5_126742
Cryptosporidium hominis histone deacetylase Get druggable targets OG5_126742 All targets in OG5_126742
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative Get druggable targets OG5_126742 All targets in OG5_126742
Cryptosporidium parvum histone deacetylase HDA2/Rpd3p Get druggable targets OG5_126742 All targets in OG5_126742
Plasmodium falciparum histone deacetylase 1 Get druggable targets OG5_126742 All targets in OG5_126742
Echinococcus granulosus histone deacetylase 3 Get druggable targets OG5_126742 All targets in OG5_126742
Echinococcus granulosus histone deacetylase 1 Get druggable targets OG5_126742 All targets in OG5_126742
Trypanosoma cruzi histone deacetylase 1, putative Get druggable targets OG5_126742 All targets in OG5_126742
Trichomonas vaginalis histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Brugia malayi histone deacetylase 1 (HD1) Get druggable targets OG5_126742 All targets in OG5_126742
Neospora caninum histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Leishmania donovani histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Schistosoma mansoni histone deacetylase Get druggable targets OG5_126742 All targets in OG5_126742
Leishmania mexicana histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Plasmodium berghei histone deacetylase 1, putative Get druggable targets OG5_126742 All targets in OG5_126742
Plasmodium knowlesi histone deacetylase 1, putative Get druggable targets OG5_126742 All targets in OG5_126742
Leishmania infantum histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Trichomonas vaginalis histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Theileria parva histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Leishmania major histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Candida albicans one of two distinct genes with strong similarity to S. cerevisiae RPD3 (YNL330C) SIN3 histone deacetylase complex component Get druggable targets OG5_126742 All targets in OG5_126742
Trichomonas vaginalis histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Toxoplasma gondii histone deacetylase HDAC2 Get druggable targets OG5_126742 All targets in OG5_126742
Leishmania donovani histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Trypanosoma brucei gambiense histone deacetylase 1,histone deacetylase-like 1 protein, putative Get druggable targets OG5_126742 All targets in OG5_126742
Cryptosporidium parvum RPD3/HD1 histone deacetylase Get druggable targets OG5_126742 All targets in OG5_126742
Neospora caninum hypothetical protein Get druggable targets OG5_126742 All targets in OG5_126742
Leishmania major histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Echinococcus multilocularis histone deacetylase 1 Get druggable targets OG5_126742 All targets in OG5_126742
Loa Loa (eye worm) histone deacetylase 3 Get druggable targets OG5_126742 All targets in OG5_126742
Trichomonas vaginalis histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Trypanosoma congolense histone deacetylase-like 1 protein, putative Get druggable targets OG5_126742 All targets in OG5_126742
Trypanosoma cruzi histone deacetylase 1, putative Get druggable targets OG5_126742 All targets in OG5_126742
Toxoplasma gondii histone deacetylase HDAC3 Get druggable targets OG5_126742 All targets in OG5_126742
Giardia lamblia Histone deacetylase Get druggable targets OG5_126742 All targets in OG5_126742
Trypanosoma brucei histone deacetylase 1 Get druggable targets OG5_126742 All targets in OG5_126742
Entamoeba histolytica histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Cryptosporidium hominis histone deacetylase Get druggable targets OG5_126742 All targets in OG5_126742
Trichomonas vaginalis histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Leishmania braziliensis histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Plasmodium yoelii histone deacetylase Get druggable targets OG5_126742 All targets in OG5_126742
Leishmania mexicana histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Leishmania braziliensis histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Schistosoma japonicum ko:K01463 Hdac3 [EC:3.5.1.-], putative Get druggable targets OG5_126742 All targets in OG5_126742
Loa Loa (eye worm) histone deacetylase 1 Get druggable targets OG5_126742 All targets in OG5_126742
Schistosoma mansoni histone deacetylase Get druggable targets OG5_126742 All targets in OG5_126742
Candida albicans one of two distinct genes with strong similarity to S. cerevisiae RPD3 (YNL330C) SIN3 histone deacetylase complex component Get druggable targets OG5_126742 All targets in OG5_126742
Schistosoma japonicum ko:K06067 histone deacetylase 1/2, putative Get druggable targets OG5_126742 All targets in OG5_126742

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma cruzi histone deacetylase, putative histone deacetylase 3 428 aa 374 aa 30.5 %
Trypanosoma brucei histone deacetylase 2 histone deacetylase 2 488 aa 427 aa 29.0 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trichomonas vaginalis histone deacetylase, putative 0.0231 0 0.5
Trichomonas vaginalis histone deacetylase, putative 0.0231 0 0.5
Echinococcus multilocularis histone deacetylase 3 0.0231 0 0.5
Treponema pallidum 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.1385 1 0.5
Leishmania major histone deacetylase, putative 0.0231 0 0.5
Giardia lamblia Histone deacetylase 0.0231 0 0.5
Trypanosoma cruzi histone deacetylase 1, putative 0.0231 0 0.5
Trypanosoma cruzi histone deacetylase 1, putative 0.0231 0 0.5
Mycobacterium leprae PROBABLE 1-DEOXY-D-XYLULOSE 5-PHOSPHATE REDUCTOISOMERASE DXR (DXP REDUCTOISOMERASE) (1-DEOXYXYLULOSE-5-PHOSPHATE REDUCTOISOMERAS 0.1385 1 0.5
Brugia malayi histone deacetylase 1 (HD1) 0.0231 0 0.5
Entamoeba histolytica histone deacetylase, putative 0.0231 0 0.5
Trichomonas vaginalis histone deacetylase, putative 0.0231 0 0.5
Wolbachia endosymbiont of Brugia malayi 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.1385 1 0.5
Mycobacterium ulcerans 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.1385 1 0.5
Toxoplasma gondii 1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative 0.1385 1 1
Loa Loa (eye worm) histone deacetylase 3 0.0231 0 0.5
Plasmodium vivax 1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative 0.1385 1 1
Plasmodium falciparum 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.1385 1 1
Echinococcus granulosus histone deacetylase 3 0.0231 0 0.5
Trichomonas vaginalis histone deacetylase, putative 0.0231 0 0.5
Trichomonas vaginalis histone deacetylase, putative 0.0231 0 0.5
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0231 0 0.5
Schistosoma mansoni histone deacetylase 0.0231 0 0.5
Echinococcus multilocularis histone deacetylase 1 0.0231 0 0.5
Schistosoma mansoni histone deacetylase 0.0231 0 0.5
Mycobacterium tuberculosis Probable 1-deoxy-D-xylulose 5-phosphate reductoisomerase Dxr (DXP reductoisomerase) (1-deoxyxylulose-5-phosphate reductoisomeras 0.0333 0.0887 0.5
Trichomonas vaginalis histone deacetylase, putative 0.0231 0 0.5
Leishmania major histone deacetylase, putative 0.0231 0 0.5
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0231 0 0.5
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0231 0 0.5
Brugia malayi histone deacetylase 3 (HD3) 0.0231 0 0.5
Echinococcus granulosus histone deacetylase 1 0.0231 0 0.5
Trypanosoma brucei histone deacetylase 1 0.0231 0 0.5
Loa Loa (eye worm) histone deacetylase 1 0.0231 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0231 0 0.5
Brugia malayi Histone deacetylase 1 0.0231 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) Inhibition of HDAC8 (unknown origin) incubated at 37 degC for 30 mins ChEMBL. 25070421
IC50 (binding) = 39 nM Inhibition of HDAC1 (unknown origin) incubated at 37 degC for 30 mins ChEMBL. 25070421
IC50 (binding) = 100 nM Inhibition of HDAC3 (unknown origin) incubated at 37 degC for 30 mins ChEMBL. 25070421
IC50 (binding) = 150 nM Inhibition of HDAC2 (unknown origin) incubated at 37 degC for 30 mins ChEMBL. 25070421
Inhibition (binding) Inhibition of HDAC8 (unknown origin) up to 1 uM incubated at 37 degC for 30 mins ChEMBL. 25070421

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

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.