Detailed information for compound 1830090

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 340.443 | Formula: C18H20N4OS
  • H donors: 1 H acceptors: 3 LogP: 2.97 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: S=c1n(CCCCCn2nnc(c2)c2ccccc2)cccc1O
  • InChi: 1S/C18H20N4OS/c23-17-10-7-12-21(18(17)24)11-5-2-6-13-22-14-16(19-20-22)15-8-3-1-4-9-15/h1,3-4,7-10,12,14,23H,2,5-6,11,13H2
  • InChiKey: YYRBBLSWPCHZTE-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 2 Starlite/ChEMBL References
Homo sapiens histone deacetylase 8 Starlite/ChEMBL References
Homo sapiens histone deacetylase 6 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma congolense histone deacetylase 4 Get druggable targets OG5_126654 All targets in OG5_126654
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126654 All targets in OG5_126654
Leishmania donovani 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
Leishmania infantum histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Trypanosoma brucei histone deacetylase 4 Get druggable targets OG5_126654 All targets in OG5_126654
Schistosoma japonicum Histone deacetylase 4, putative Get druggable targets OG5_126654 All targets in OG5_126654
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
Toxoplasma gondii histone deacetylase HDAC2 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 yoelii hypothetical protein Get druggable targets OG5_126654 All targets in OG5_126654
Leishmania braziliensis histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Trypanosoma brucei histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Leishmania mexicana histone deacetylase, 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
Trypanosoma cruzi histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Schistosoma japonicum ko:K01463 Hdac3 [EC:3.5.1.-], putative Get druggable targets OG5_126742 All targets in OG5_126742
Schistosoma japonicum Histone deacetylase 4, putative Get druggable targets OG5_126654 All targets in OG5_126654
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative Get druggable targets OG5_126742 All targets in OG5_126742
Trypanosoma cruzi histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Plasmodium vivax histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Leishmania braziliensis histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Schistosoma japonicum hypothetical protein Get druggable targets OG5_126654 All targets in OG5_126654
Echinococcus multilocularis histone deacetylase 6 Get druggable targets OG5_126654 All targets in OG5_126654
Schistosoma mansoni histone deacetylase 4 5 Get druggable targets OG5_126654 All targets in OG5_126654
Leishmania donovani histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Echinococcus granulosus histone deacetylase 6 Get druggable targets OG5_126654 All targets in OG5_126654
Echinococcus multilocularis histone deacetylase 7 Get druggable targets OG5_126654 All targets in OG5_126654
Loa Loa (eye worm) histone deacetylase Get druggable targets OG5_126654 All targets in OG5_126654
Leishmania mexicana histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Plasmodium knowlesi histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Plasmodium vivax histone deacetylase 1, putative Get druggable targets OG5_126742 All targets in OG5_126742
Schistosoma mansoni histone deacetylase hda2 Get druggable targets OG5_126654 All targets in OG5_126654
Leishmania braziliensis histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Leishmania major histone deacetylase, 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
Toxoplasma gondii histone deacetylase HDAC3 Get druggable targets OG5_126742 All targets in OG5_126742
Candida albicans strong similarity to S. cerevisiae HDA1 (YNL021W) class II histone deacetylase HDA1 complex subunit Get druggable targets OG5_126654 All targets in OG5_126654
Brugia malayi histone deacetylase 1 (HD1) 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
Plasmodium berghei histone deacetylase 2, putative Get druggable targets OG5_126654 All targets in OG5_126654
Trichomonas vaginalis histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Echinococcus multilocularis histone deacetylase Get druggable targets OG5_126654 All targets in OG5_126654
Leishmania infantum 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
Trichomonas vaginalis histone deacetylase 1, 2 ,3, 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
Echinococcus multilocularis histone deacetylase 6 Get druggable targets OG5_126654 All targets in OG5_126654
Trichomonas vaginalis histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Theileria parva hypothetical protein Get druggable targets OG5_126654 All targets in OG5_126654
Trypanosoma brucei gambiense histone deacetylase 1,histone deacetylase-like 1 protein, putative Get druggable targets OG5_126742 All targets in OG5_126742
Candida albicans strong similarity to S. cerevisiae HDA1 (YNL021W) class II histone deacetylase HDA1 complex subunit Get druggable targets OG5_126654 All targets in OG5_126654
Cryptosporidium hominis histone deacetylase Get druggable targets OG5_126742 All targets in OG5_126742
Giardia lamblia Histone deacetylase Get druggable targets OG5_126742 All targets in OG5_126742
Leishmania donovani histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Schistosoma japonicum ko:K06067 histone deacetylase 1/2, 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
Babesia bovis histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
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_126654 All targets in OG5_126654
Entamoeba histolytica histone deacetylase, putative 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
Plasmodium falciparum histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Toxoplasma gondii histone deacetylase HDAC1 Get druggable targets OG5_126654 All targets in OG5_126654
Plasmodium vivax histone deacetylase 2, putative Get druggable targets OG5_126654 All targets in OG5_126654
Leishmania donovani histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Plasmodium yoelii Histone deacetylase family, putative Get druggable targets OG5_126654 All targets in OG5_126654
Theileria parva 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
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
Trypanosoma cruzi histone deacetylase 1, putative Get druggable targets OG5_126742 All targets in OG5_126742
Neospora caninum hypothetical protein 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
Loa Loa (eye worm) histone deacetylase 1 Get druggable targets OG5_126742 All targets in OG5_126742
Plasmodium falciparum histone deacetylase 2 Get druggable targets OG5_126654 All targets in OG5_126654
Echinococcus multilocularis histone deacetylase 3 Get druggable targets OG5_126742 All targets in OG5_126742
Trypanosoma brucei histone deacetylase 3 Get druggable targets OG5_126654 All targets in OG5_126654
Leishmania mexicana histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Theileria parva histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Plasmodium knowlesi histone deacetylase 2, putative Get druggable targets OG5_126654 All targets in OG5_126654
Schistosoma mansoni histone deacetylase 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
Leishmania major histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Cryptosporidium parvum RPD3/HD1 histone deacetylase Get druggable targets OG5_126742 All targets in OG5_126742
Echinococcus granulosus histone deacetylase 7 Get druggable targets OG5_126654 All targets in OG5_126654
Trypanosoma brucei gambiense histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Schistosoma japonicum IPR000286,Histone deacetylase superfamily;IPR013838,Beta tubulin, autoregulation binding site,domain-containing Get druggable targets OG5_126654 All targets in OG5_126654
Leishmania infantum histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Leishmania major histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Schistosoma japonicum Histone deacetylase 6, putative Get druggable targets OG5_126654 All targets in OG5_126654
Schistosoma japonicum Histone deacetylase 10, putative Get druggable targets OG5_126654 All targets in OG5_126654
Leishmania braziliensis 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
Trypanosoma congolense histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Leishmania mexicana histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Schistosoma mansoni histone deacetylase 4 5 Get druggable targets OG5_126654 All targets in OG5_126654
Plasmodium falciparum histone deacetylase 1 Get druggable targets OG5_126742 All targets in OG5_126742
Neospora caninum hypothetical protein Get druggable targets OG5_126654 All targets in OG5_126654
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
Echinococcus granulosus histone deacetylase 6 Get druggable targets OG5_126654 All targets in OG5_126654
Leishmania infantum histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Echinococcus granulosus histone deacetylase Get druggable targets OG5_126654 All targets in OG5_126654
Cryptosporidium parvum histone deactylase of possible bacterial origin with ankyrin repeats at the N-terminus Get druggable targets OG5_126654 All targets in OG5_126654
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126742 All targets in OG5_126742
Schistosoma japonicum Histone deacetylase 6, putative Get druggable targets OG5_126654 All targets in OG5_126654
Neospora caninum histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Brugia malayi Histone deacetylase family protein Get druggable targets OG5_126654 All targets in OG5_126654
Cryptosporidium hominis histone deacetylase Get druggable targets OG5_126742 All targets in OG5_126742
Echinococcus granulosus histone deacetylase 6 Get druggable targets OG5_126654 All targets in OG5_126654
Echinococcus multilocularis histone deacetylase 6 Get druggable targets OG5_126654 All targets in OG5_126654
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126654 All targets in OG5_126654
Plasmodium berghei histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Theileria parva hypothetical protein Get druggable targets OG5_126654 All targets in OG5_126654
Trypanosoma cruzi histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Trypanosoma cruzi histone deacetylase 1, 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
Loa Loa (eye worm) histone deacetylase 7A Get druggable targets OG5_126654 All targets in OG5_126654
Schistosoma japonicum Histone deacetylase 10, putative Get druggable targets OG5_126654 All targets in OG5_126654
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
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 family protein Get druggable targets OG5_126654 All targets in OG5_126654
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_126654 All targets in OG5_126654
Trypanosoma congolense histone deacetylase 4 Get druggable targets OG5_126654 All targets in OG5_126654

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei histone deacetylase 2 histone deacetylase 2 488 aa 427 aa 29.0 %
Plasmodium falciparum histone deacetylase 1 histone deacetylase 8 286 aa 241 aa 44.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0267 0.4773 0.6337
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0209 0.3337 0.4398
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0267 0.4773 0.6357
Brugia malayi AMP-binding enzyme family protein 0.0234 0.3971 0.3971
Brugia malayi AMP-binding enzyme family protein 0.0077 0.0039 0.0039
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0143 0.1676 0.224
Trichomonas vaginalis histone deacetylase, putative 0.0113 0.0945 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0202 0.3157 0.4155
Onchocerca volvulus Fatty acid synthase homolog 0.0452 0.9418 1
Trypanosoma brucei histone deacetylase 1 0.0113 0.0945 1
Mycobacterium leprae Probable polyketide synthase Pks1 0.0267 0.4773 0.6337
Toxoplasma gondii type I fatty acid synthase, putative 0.0267 0.4773 1
Loa Loa (eye worm) hypothetical protein 0.0422 0.8648 1
Mycobacterium ulcerans Type I modular polyketide synthase 0.0251 0.4383 0.5834
Brugia malayi histone deacetylase 3 (HD3) 0.0113 0.0945 0.0945
Loa Loa (eye worm) hypothetical protein 0.0141 0.1625 0.1462
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0251 0.4383 0.5856
Mycobacterium ulcerans thioesterase 0.0209 0.3337 0.443
Brugia malayi Histone deacetylase 1 0.0113 0.0945 0.0945
Onchocerca volvulus 0.0437 0.9028 0.9285
Mycobacterium ulcerans polyketide synthase Pks9 0.0166 0.2258 0.2981
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0205 0.324 0.4329
Trichomonas vaginalis histone deacetylase, putative 0.0113 0.0945 1
Loa Loa (eye worm) hypothetical protein 0.0113 0.0945 0.0636
Echinococcus multilocularis histone deacetylase 1 0.0113 0.0945 1
Schistosoma mansoni histone deacetylase 4 5 0.0092 0.0422 0.4466
Giardia lamblia Histone deacetylase 0.0113 0.0945 1
Schistosoma mansoni histone deacetylase 0.0113 0.0945 1
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0086 0.0267 0.0356
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0202 0.3157 0.4188
Mycobacterium ulcerans Type I modular polyketide synthase 0.0251 0.4383 0.5834
Schistosoma mansoni histone deacetylase 4 5 0.0092 0.0422 0.4466
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0251 0.4383 0.5834
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0234 0.3971 0.4314
Echinococcus granulosus histone deacetylase 1 0.0113 0.0945 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0166 0.2258 0.2981
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.018 0.2616 0.3495
Trichomonas vaginalis histone deacetylase, putative 0.0113 0.0945 1
Mycobacterium tuberculosis Probable thioesterase TesA 0.0209 0.3337 0.4459
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0113 0.0945 1
Brugia malayi Histone deacetylase family protein 0.0092 0.0422 0.0422
Schistosoma mansoni histone deacetylase 0.0113 0.0945 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0251 0.4383 0.581
Loa Loa (eye worm) acyl carrier protein 0.0115 0.0995 0.0696
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0267 0.4773 0.6376
Loa Loa (eye worm) histone deacetylase 1 0.0113 0.0945 0.0636
Mycobacterium ulcerans fatty acid synthase Fas 0.0079 0.0081 0.0056
Brugia malayi histone deacetylase 1 (HD1) 0.0113 0.0945 0.0945
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0267 0.4773 0.6376
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0267 0.4773 0.6357
Mycobacterium leprae Polyketide synthase Pks13 0.0375 0.7486 1
Mycobacterium ulcerans polyketide synthase Pks13 0.0375 0.7486 1
Trichomonas vaginalis histone deacetylase, putative 0.0113 0.0945 1
Echinococcus multilocularis histone deacetylase 6 0.01 0.0608 0.356
Trypanosoma cruzi histone deacetylase 1, putative 0.0113 0.0945 1
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0267 0.4773 0.6337
Toxoplasma gondii histone deacetylase HDAC2 0.0113 0.0945 0.1203
Mycobacterium ulcerans thioesterase TesA 0.0209 0.3337 0.443
Trichomonas vaginalis histone deacetylase, putative 0.0113 0.0945 1
Brugia malayi Histone deacetylase family protein 0.0092 0.0422 0.0422
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0163 0.218 0.4039
Echinococcus granulosus histone deacetylase 6 0.01 0.0608 0.356
Leishmania major histone deacetylase, putative 0.0092 0.0422 0.4466
Loa Loa (eye worm) histone deacetylase 3 0.0113 0.0945 0.0636
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0267 0.4773 0.6376
Trichomonas vaginalis histone deacetylase, putative 0.0113 0.0945 1
Schistosoma mansoni histone deacetylase hda2 0.01 0.0608 0.6436
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0251 0.4383 0.5856
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0243 0.4191 0.5599
Mycobacterium ulcerans polyketide synthase 0.0267 0.4773 0.6357
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0375 0.7486 1
Plasmodium vivax histone deacetylase 1, putative 0.0113 0.0945 1
Toxoplasma gondii type I fatty acid synthase, putative 0.0179 0.2576 0.495
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0251 0.4383 0.4383
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0251 0.4383 0.5856
Leishmania major histone deacetylase, putative 0.0113 0.0945 1
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0113 0.0945 1
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0243 0.4191 0.5599
Toxoplasma gondii histone deacetylase HDAC3 0.0113 0.0945 0.1203
Echinococcus multilocularis histone deacetylase 3 0.0113 0.0945 1
Mycobacterium ulcerans Type I modular polyketide synthase 0.0251 0.4383 0.5834
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0101 0.0647 0.0864
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0166 0.2258 0.2941
Leishmania major histone deacetylase, putative 0.0092 0.0422 0.4466
Leishmania major histone deacetylase, putative 0.0113 0.0945 1
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0079 0.0081 0.0108
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0251 0.4383 0.581
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0375 0.7486 1
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.0127 0.1281 0.1973
Mycobacterium tuberculosis Polyketide synthetase MbtD (polyketide synthase) 0.0077 0.0039 0.0052
Echinococcus granulosus histone deacetylase 3 0.0113 0.0945 1
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0113 0.0945 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0202 0.3157 0.4188
Trypanosoma cruzi histone deacetylase 1, putative 0.0113 0.0945 1
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0234 0.3971 0.5305
Mycobacterium ulcerans polyketide synthase 0.0251 0.4383 0.5834
Plasmodium falciparum histone deacetylase 1 0.0113 0.0945 1
Entamoeba histolytica histone deacetylase, putative 0.0113 0.0945 0.5
Loa Loa (eye worm) fatty acid synthase 0.0248 0.43 0.4714

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 911 nM Inhibition of HDAC6 (unknown origin) expressed in Escherichia coli BL21 (DE3) using GRKacYGC as substrate after 60 mins by SAMDI mass spectrometric analysis ChEMBL. 24304348
IC50 (binding) = 917 nM Inhibition of HDAC8 catalytic domain (unknown origin) expressed in Escherichia coli BL21 (DE3) using GRKacFGC as substrate after 60 mins by SAMDI mass spectrometric analysis ChEMBL. 24304348
IC50 (binding) = 917 nM BindingDB_Patents: Fluor de Lys Assay. Fluor de Lys is a fluorescence based HDAC activity assay comprising a combination of fluorogenic Histone deAcetylase Lysyl substrate and a developer. The kit is a highly sensitive and convenient alternative to radiolabeled, acetylated histones or peptide/HPLC methods for the assay of histone deacetylases. This assay is based on the ability of HeLa nuclear extract, which is enriched in HDAC activity, to mediate the deacetylation of the acetylated lysine side chain of the Fluor de Lys substrate. The assay procedure requires two steps. First, incubation of the HeLa nuclear extract with the Fluor de Lys substrate results in substrate deacetylation and thus sensitizes it to the second step. In the second step, treatment of the deacetylated substrate with the Fluor de Lys developer produces a fluorophore. The substrate-developer reaction, under normal circumstances goes to completion in less than 1 min at 25 C. ChEMBL. No reference
IC50 (binding) = 5840 nM Inhibition of HDAC2 (unknown origin) expressed in Escherichia coli BL21 (DE3) using GRKacYGC as substrate after 60 mins by SAMDI mass spectrometric analysis ChEMBL. 24304348
IC50 (functional) = 3.27 uM Cytotoxicity against human Jurkat cells assessed as growth inhibition after 72 hrs by MTS assay ChEMBL. 24304348
Inhibition (binding) Inhibition of MMP-9 (unknown origin) using omniMMP as fluorogenic substrate at 10 uM preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence assay ChEMBL. 24304348
Inhibition (binding) Inhibition of MMP-7 (unknown origin) using omniMMP as fluorogenic substrate at 10 uM preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence assay ChEMBL. 24304348
Inhibition (binding) Inhibition of MMP-2 (unknown origin) using omniMMP as fluorogenic substrate at 10 uM preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence assay ChEMBL. 24304348
Inhibition (binding) Inhibition of MMP-3 (unknown origin) using omniMMP as fluorogenic substrate at 10 uM preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence assay ChEMBL. 24304348
Inhibition (binding) Inhibition of MMP-13 (unknown origin) using omniMMP as fluorogenic substrate at 10 uM preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence assay ChEMBL. 24304348
Inhibition (binding) Inhibition of HDAC6 in human LNCAP cells assessed as increase in tubulin acetylation at 5.43 to 20 uM after 4 hrs by Western blotting analysis ChEMBL. 24304348
Inhibition (binding) Inhibition of MMP-14 (unknown origin) using omniMMP as fluorogenic substrate at 10 uM preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence assay ChEMBL. 24304348
Inhibition (binding) Inhibition of MMP-1 (unknown origin) using omniMMP as fluorogenic substrate at 10 uM preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence assay ChEMBL. 24304348
Inhibition (binding) < 20 % Inhibition of HDAC1 (unknown origin) expressed in Escherichia coli BL21 (DE3) using GRKacFGC as substrate at 10 uM after 60 mins by SAMDI mass spectrometric analysis relative to control ChEMBL. 24304348

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 24304348

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.
 
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External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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