Detailed information for compound 460987

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 392.491 | Formula: C24H28N2O3
  • H donors: 2 H acceptors: 3 LogP: 3.61 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: ONC(=O)CCC1=CCCN(C1=O)CCCCc1ccc(cc1)c1ccccc1
  • InChi: 1S/C24H28N2O3/c27-23(25-29)16-15-22-10-6-18-26(24(22)28)17-5-4-7-19-11-13-21(14-12-19)20-8-2-1-3-9-20/h1-3,8-14,29H,4-7,15-18H2,(H,25,27)
  • InChiKey: ZRAYNGLKWKDRGR-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 9 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium falciparum histone deacetylase 2 Get druggable targets OG5_126654 All targets in OG5_126654
Theileria parva histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
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
Schistosoma mansoni histone deacetylase hda2 Get druggable targets OG5_126654 All targets in OG5_126654
Plasmodium falciparum 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
Toxoplasma gondii histone deacetylase HDAC1 Get druggable targets OG5_126654 All targets in OG5_126654
Echinococcus granulosus histone deacetylase 6 Get druggable targets OG5_126654 All targets in OG5_126654
Theileria parva hypothetical 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126654 All targets in OG5_126654
Schistosoma japonicum Histone deacetylase 6, 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
Echinococcus granulosus 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126654 All targets in OG5_126654
Echinococcus granulosus histone deacetylase 6 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
Leishmania infantum histone deacetylase, 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
Trypanosoma congolense histone deacetylase 4 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
Echinococcus multilocularis histone deacetylase 7 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
Trypanosoma brucei gambiense 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
Plasmodium yoelii Histone deacetylase family, putative 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
Leishmania donovani 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
Trypanosoma brucei histone deacetylase 3 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
Plasmodium vivax histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Plasmodium yoelii hypothetical protein Get druggable targets OG5_126654 All targets in OG5_126654
Theileria parva hypothetical protein Get druggable targets OG5_126654 All targets in OG5_126654
Plasmodium berghei histone deacetylase 2, putative 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_126654 All targets in OG5_126654
Echinococcus multilocularis histone deacetylase 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
Plasmodium vivax histone deacetylase 2, putative 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
Leishmania major histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Trypanosoma brucei histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Trypanosoma congolense histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Brugia malayi Histone deacetylase family protein Get druggable targets OG5_126654 All targets in OG5_126654
Brugia malayi Histone deacetylase family 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
Neospora caninum hypothetical protein 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
Schistosoma japonicum Histone deacetylase 6, putative 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
Echinococcus granulosus histone deacetylase 6 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
Plasmodium knowlesi histone deacetylase 2, putative 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
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
Echinococcus multilocularis histone deacetylase 6 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
Loa Loa (eye worm) histone deacetylase 7A Get druggable targets OG5_126654 All targets in OG5_126654
Echinococcus granulosus histone deacetylase 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
Leishmania donovani histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
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
Leishmania mexicana histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Babesia bovis histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654

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) hypothetical protein 0.0052 0.1107 0.0068
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0155 0.733 1
Leishmania major histone deacetylase, putative 0.0051 0.1074 1
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.0056 0.136 0.0846
Mycobacterium ulcerans Type I modular polyketide synthase 0.01 0.4036 0.5481
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0107 0.445 0.6071
Plasmodium falciparum histone deacetylase 2 0.0051 0.1074 0.5
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0107 0.445 0.6071
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.01 0.4036 0.5453
Loa Loa (eye worm) histone deacetylase 7A 0.0051 0.1074 0.0024
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.01 0.4036 0.5453
Echinococcus multilocularis histone deacetylase 0.0051 0.1074 0.5
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0072 0.2314 0.3674
Mycobacterium tuberculosis Probable thioesterase TesA 0.0092 0.3544 0.4834
Echinococcus multilocularis histone deacetylase 7 0.0051 0.1074 0.5
Echinococcus granulosus histone deacetylase 0.0051 0.1074 0.5
Loa Loa (eye worm) hypothetical protein 0.0051 0.1074 0.0024
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0035 0.0086 0.0117
Trypanosoma cruzi histone deacetylase, putative 0.0051 0.1074 0.5
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0107 0.445 0.6048
Leishmania major histone deacetylase, putative 0.0051 0.1074 1
Mycobacterium ulcerans fatty acid synthase Fas 0.0035 0.0086 0.0061
Echinococcus multilocularis histone deacetylase 6 0.0051 0.1074 0.5
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0092 0.3544 0.4773
Trypanosoma brucei histone deacetylase, putative 0.0051 0.1074 0.5
Mycobacterium leprae Polyketide synthase Pks13 0.0155 0.733 1
Trypanosoma brucei histone deacetylase 3 0.0051 0.1074 0.5
Schistosoma mansoni histone deacetylase hda2 0.0051 0.1074 1
Toxoplasma gondii type I fatty acid synthase, putative 0.0079 0.2735 0.4919
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0079 0.2778 0.379
Trypanosoma brucei histone deacetylase 4 0.0051 0.1074 0.5
Echinococcus granulosus histone deacetylase 6 0.0051 0.1074 0.5
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0079 0.2735 0.3657
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0107 0.445 0.6048
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0103 0.4216 0.4209
Mycobacterium ulcerans thioesterase TesA 0.0092 0.3544 0.4805
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0063 0.178 0.2428
Brugia malayi AMP-binding enzyme family protein 0.0103 0.4216 0.4216
Echinococcus multilocularis histone deacetylase 6 0.0051 0.1074 0.5
Trypanosoma cruzi histone deacetylase, putative 0.0051 0.1074 0.5
Mycobacterium ulcerans polyketide synthase 0.01 0.4036 0.5481
Toxoplasma gondii type I fatty acid synthase, putative 0.0107 0.445 1
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0107 0.445 0.6071
Loa Loa (eye worm) hypothetical protein 0.0175 0.8565 1
Onchocerca volvulus 0.0192 0.9586 0.9285
Brugia malayi Histone deacetylase family protein 0.0051 0.1074 0.1074
Brugia malayi AMP-binding enzyme family protein 0.0034 0.0041 0.0041
Mycobacterium leprae Probable polyketide synthase Pks1 0.0107 0.445 0.6024
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0079 0.2735 0.3695
Mycobacterium ulcerans polyketide synthase Pks9 0.0063 0.178 0.2385
Mycobacterium ulcerans polyketide synthase 0.0107 0.445 0.6048
Trypanosoma cruzi histone deacetylase, putative 0.0051 0.1074 0.5
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.01 0.4036 0.5506
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.008 0.2822 0.385
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0107 0.445 0.6071
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0107 0.445 0.6024
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0063 0.178 0.2385
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.01 0.4036 0.5506
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0103 0.4216 0.5752
Plasmodium vivax histone deacetylase 2, putative 0.0051 0.1074 0.5
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0079 0.2735 0.3695
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.01 0.4036 0.5481
Trichomonas vaginalis conserved hypothetical protein 0.0033 0 0.5
Plasmodium vivax histone deacetylase, putative 0.0051 0.1074 0.5
Echinococcus granulosus histone deacetylase 7 0.0051 0.1074 0.5
Plasmodium falciparum histone deacetylase, putative 0.0051 0.1074 0.5
Echinococcus multilocularis histone deacetylase 6 0.0051 0.1074 0.5
Mycobacterium ulcerans Type I modular polyketide synthase 0.01 0.4036 0.5481
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.01 0.4036 0.4036
Schistosoma mansoni histone deacetylase 4 5 0.0051 0.1074 1
Loa Loa (eye worm) histone deacetylase 0.0051 0.1074 0.0024
Loa Loa (eye worm) hypothetical protein 0.0051 0.1074 0.0024
Onchocerca volvulus Fatty acid synthase homolog 0.0199 1 1
Mycobacterium tuberculosis Polyketide synthetase MbtD (polyketide synthase) 0.0034 0.0041 0.0056
Mycobacterium ulcerans Type I modular polyketide synthase 0.01 0.4036 0.5481
Brugia malayi Histone deacetylase family protein 0.0051 0.1074 0.1074
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0155 0.733 1
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0107 0.445 0.6071
Echinococcus granulosus histone deacetylase 6 0.0051 0.1074 0.5
Mycobacterium ulcerans polyketide synthase Pks13 0.0155 0.733 1
Mycobacterium ulcerans thioesterase 0.0092 0.3544 0.4805
Echinococcus granulosus histone deacetylase 6 0.0051 0.1074 0.5
Schistosoma mansoni histone deacetylase 4 5 0.0051 0.1074 1
Giardia lamblia Methyltransferase like 2 0.0033 0 0.5
Loa Loa (eye worm) fatty acid synthase 0.0109 0.4565 0.4674
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.01 0.4036 0.5506
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0107 0.445 0.6024
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0063 0.178 0.2339
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0045 0.0687 0.0937

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) = 1.28 uM Growth inhibition of human MDA-MB-231 cells by SRB assay ChEMBL. 17904843
GI50 (functional) = 1.28 uM Growth inhibition of human MDA-MB-231 cells by SRB assay ChEMBL. 17904843
GI50 (functional) = 2.67 uM Growth inhibition of human ACHN cells by SRB assay ChEMBL. 17904843
GI50 (functional) = 2.67 uM Growth inhibition of human ACHN cells by SRB assay ChEMBL. 17904843
GI50 (functional) = 2.95 uM Growth inhibition of human PC3 cells by SRB assay ChEMBL. 17904843
GI50 (functional) = 2.95 uM Growth inhibition of human PC3 cells by SRB assay ChEMBL. 17904843
GI50 (functional) = 4.2 uM Growth inhibition of human NUGC3 cells by SRB assay ChEMBL. 17904843
GI50 (functional) = 4.2 uM Growth inhibition of human NUGC3 cells by SRB assay ChEMBL. 17904843
GI50 (functional) = 4.56 uM Growth inhibition of human HCT15 cells by SRB assay ChEMBL. 17904843
GI50 (functional) = 4.56 uM Growth inhibition of human HCT15 cells by SRB assay ChEMBL. 17904843
IC50 (binding) = 0.2 uM Inhibition of HDAC in HeLa cell lysates ChEMBL. 17904843
IC50 (binding) = 0.2 uM Inhibition of HDAC in HeLa cell lysates ChEMBL. 17904843

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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