Detailed information for compound 1834344

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 521.54 | Formula: C23H27N3O9S
  • H donors: 3 H acceptors: 6 LogP: 1.17 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: ONC(=O)CCCCCN1C(=O)c2c(S1(=O)=O)cc(cc2)NC(=O)c1cc(OC)c(c(c1)OC)OC
  • InChi: 1S/C23H27N3O9S/c1-33-17-11-14(12-18(34-2)21(17)35-3)22(28)24-15-8-9-16-19(13-15)36(31,32)26(23(16)29)10-6-4-5-7-20(27)25-30/h8-9,11-13,30H,4-7,10H2,1-3H3,(H,24,28)(H,25,27)
  • InChiKey: CWYKBVDNZAHYHY-UHFFFAOYSA-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 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis histone deacetylase, putative 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
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
Brugia malayi Histone deacetylase 1 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
Cryptosporidium parvum histone deacetylase HDA2/Rpd3p 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
Echinococcus multilocularis 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
Cryptosporidium hominis 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
Loa Loa (eye worm) histone deacetylase 1 Get druggable targets OG5_126742 All targets in OG5_126742
Neospora caninum hypothetical protein 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
Toxoplasma gondii histone deacetylase HDAC3 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 multilocularis histone deacetylase 1 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
Trypanosoma cruzi 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
Trypanosoma brucei histone deacetylase 1 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
Leishmania infantum histone deacetylase, putative 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
Trypanosoma brucei gambiense histone deacetylase 1,histone deacetylase-like 1 protein, 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
Trypanosoma congolense 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
Trichomonas vaginalis histone deacetylase 1, 2 ,3, 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 major 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
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
Neospora caninum 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
Toxoplasma gondii histone deacetylase HDAC2 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
Leishmania braziliensis histone deacetylase, 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
Trypanosoma cruzi histone deacetylase 1, 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
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
Leishmania braziliensis 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
Brugia malayi histone deacetylase 3 (HD3) 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 donovani histone deacetylase, putative 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
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
Loa Loa (eye worm) histone deacetylase 3 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
Echinococcus granulosus histone deacetylase 1 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
Entamoeba histolytica histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Giardia lamblia Histone deacetylase Get druggable targets OG5_126742 All targets in OG5_126742

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
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0061 0.3214 0.4299
Schistosoma mansoni histone deacetylase 0.0077 0.4539 0.5
Mycobacterium ulcerans thioesterase TesA 0.0062 0.3311 0.443
Mycobacterium ulcerans polyketide synthase Pks13 0.0112 0.7476 1
Loa Loa (eye worm) AMP-binding enzyme family protein 0.007 0.3948 0.3889
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.003 0.061 0.0817
Toxoplasma gondii histone deacetylase HDAC3 0.0077 0.4539 0.9391
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0079 0.4752 0.6357
Loa Loa (eye worm) histone deacetylase 3 0.0077 0.4539 0.4659
Toxoplasma gondii type I fatty acid synthase, putative 0.0079 0.4752 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.006 0.3131 0.4188
Trichomonas vaginalis histone deacetylase, putative 0.0077 0.4539 0.5
Mycobacterium leprae Polyketide synthase Pks13 0.0112 0.7476 1
Echinococcus granulosus histone deacetylase 3 0.0077 0.4539 0.5
Echinococcus multilocularis histone deacetylase 3 0.0077 0.4539 0.5
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0049 0.2228 0.2981
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0023 0.0042 0.0056
Onchocerca volvulus Fatty acid synthase homolog 0.0135 0.9416 1
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0043 0.1644 0.2199
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0049 0.2228 0.2941
Schistosoma mansoni histone deacetylase 0.0077 0.4539 0.5
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0075 0.4361 0.581
Leishmania major histone deacetylase, putative 0.0077 0.4539 0.5
Trichomonas vaginalis histone deacetylase, putative 0.0077 0.4539 0.5
Trichomonas vaginalis histone deacetylase, putative 0.0077 0.4539 0.5
Brugia malayi Histone deacetylase 1 0.0077 0.4539 0.4539
Brugia malayi histone deacetylase 1 (HD1) 0.0077 0.4539 0.4539
Mycobacterium ulcerans polyketide synthase 0.0079 0.4752 0.6357
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0079 0.4752 0.6357
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0077 0.4539 0.5
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0075 0.4361 0.5834
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.007 0.3948 0.528
Mycobacterium ulcerans polyketide synthase Pks9 0.0049 0.2228 0.2981
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.006 0.3131 0.4155
Brugia malayi AMP-binding enzyme family protein 0.007 0.3948 0.3948
Onchocerca volvulus 0.013 0.9025 0.9285
Loa Loa (eye worm) hypothetical protein 0.0126 0.8643 1
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0077 0.4539 0.5
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0054 0.2588 0.3461
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0079 0.4752 0.6357
Plasmodium falciparum histone deacetylase 1 0.0077 0.4539 0.5
Trypanosoma cruzi histone deacetylase 1, putative 0.0077 0.4539 0.5
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0079 0.4752 0.6357
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0077 0.4539 0.5
Toxoplasma gondii histone deacetylase HDAC2 0.0077 0.4539 0.9391
Echinococcus granulosus histone deacetylase 1 0.0077 0.4539 0.5
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0079 0.4752 0.6357
Trichomonas vaginalis histone deacetylase, putative 0.0077 0.4539 0.5
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0072 0.4168 0.5576
Loa Loa (eye worm) fatty acid synthase 0.0074 0.4277 0.4318
Leishmania major histone deacetylase, putative 0.0077 0.4539 0.5
Trypanosoma cruzi histone deacetylase 1, putative 0.0077 0.4539 0.5
Mycobacterium tuberculosis Probable thioesterase TesA 0.0062 0.3311 0.443
Toxoplasma gondii type I fatty acid synthase, putative 0.0053 0.2547 0.3708
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0112 0.7476 1
Plasmodium vivax histone deacetylase 1, putative 0.0077 0.4539 0.5
Giardia lamblia Histone deacetylase 0.0077 0.4539 0.5
Entamoeba histolytica histone deacetylase, putative 0.0077 0.4539 0.5
Trypanosoma brucei histone deacetylase 1 0.0077 0.4539 0.5
Mycobacterium ulcerans thioesterase 0.0062 0.3311 0.443
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0075 0.4361 0.5834
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0062 0.3311 0.4398
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0075 0.4361 0.581
Trichomonas vaginalis histone deacetylase, putative 0.0077 0.4539 0.5
Brugia malayi histone deacetylase 3 (HD3) 0.0077 0.4539 0.4539
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0075 0.4361 0.4361
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.006 0.3131 0.4188
Trichomonas vaginalis histone deacetylase, putative 0.0077 0.4539 0.5
Mycobacterium ulcerans Type I modular polyketide synthase 0.0075 0.4361 0.5834
Mycobacterium ulcerans fatty acid synthase Fas 0.0023 0.0042 0.0056
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0079 0.4752 0.6337
Mycobacterium ulcerans Type I modular polyketide synthase 0.0075 0.4361 0.5834
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0075 0.4361 0.5834
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0026 0.0229 0.0306
Loa Loa (eye worm) hypothetical protein 0.0042 0.1592 0.0823
Mycobacterium ulcerans polyketide synthase 0.0075 0.4361 0.5834
Echinococcus multilocularis histone deacetylase 1 0.0077 0.4539 0.5
Mycobacterium ulcerans Type I modular polyketide synthase 0.0075 0.4361 0.5834
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0112 0.7476 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0075 0.4361 0.5834
Loa Loa (eye worm) histone deacetylase 1 0.0077 0.4539 0.4659
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0049 0.2149 0.2574
Loa Loa (eye worm) hypothetical protein 0.0077 0.4539 0.4659
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0079 0.4752 0.6337
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0072 0.4168 0.5576
Mycobacterium leprae Probable polyketide synthase Pks1 0.0079 0.4752 0.6337

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.353 uM Inhibition of HDAC1/2 in human HeLa cell extracts using acetylated histone peptide as substrate after 30 mins ChEMBL. 24525003

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.

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