Detailed information for compound 444139

Basic information

Technical information
  • TDR Targets ID: 444139
  • Name: N-(2-aminophenyl)-6-[(3R,5S)-3,5-dimethylpipe razin-1-yl]pyridine-3-carboxamide
  • MW: 325.408 | Formula: C18H23N5O
  • H donors: 3 H acceptors: 2 LogP: 1.67 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: C[C@@H]1N[C@H](C)CN(C1)c1ccc(cn1)C(=O)Nc1ccccc1N
  • InChi: 1S/C18H23N5O/c1-12-10-23(11-13(2)21-12)17-8-7-14(9-20-17)18(24)22-16-6-4-3-5-15(16)19/h3-9,12-13,21H,10-11,19H2,1-2H3,(H,22,24)/t12-,13+
  • InChiKey: HKZPHZQYERFYSY-BETUJISGSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • N-(2-aminophenyl)-6-[(3R,5S)-3,5-dimethyl-1-piperazinyl]-3-pyridinecarboxamide
  • N-(2-aminophenyl)-6-[(3R,5S)-3,5-dimethylpiperazino]nicotinamide
  • N-(2-aminophenyl)-6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]nicotinamide

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
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
Leishmania braziliensis 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
Leishmania infantum 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
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
Toxoplasma gondii histone deacetylase HDAC3 Get druggable targets OG5_126742 All targets in OG5_126742
Cryptosporidium hominis 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
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
Trypanosoma cruzi histone deacetylase 1, 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
Leishmania major 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
Brugia malayi Histone deacetylase 1 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 congolense histone deacetylase-like 1 protein, 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
Cryptosporidium parvum RPD3/HD1 histone deacetylase 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
Plasmodium yoelii histone deacetylase 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
Leishmania mexicana histone deacetylase, 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
Echinococcus granulosus histone deacetylase 3 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 brucei gambiense histone deacetylase 1,histone deacetylase-like 1 protein, 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
Loa Loa (eye worm) 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
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 1 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
Neospora caninum hypothetical protein 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
Toxoplasma gondii histone deacetylase HDAC2 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 1, 2 ,3, 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
Schistosoma japonicum ko:K01463 Hdac3 [EC:3.5.1.-], 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
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
Trichomonas vaginalis 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
Babesia bovis histone deacetylase 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
Leishmania braziliensis histone deacetylase, putative 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
Plasmodium falciparum 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
Trichomonas vaginalis 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

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
Trypanosoma cruzi Monooxygenase, putative 0.0146 0.6701 0.5891
Wolbachia endosymbiont of Brugia malayi 2-polyprenyl-6-methoxyphenol 4-hydroxylase 0.0146 0.6701 0.5
Trypanosoma brucei kynurenine 3-monooxygenase, putative 0.0146 0.6701 0.6701
Mycobacterium ulcerans hypothetical protein 0.0146 0.6701 0.5
Echinococcus granulosus protein MICAL 3 0.0146 0.6701 0.5891
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0195 1 1
Schistosoma mansoni retinoic acid receptor RXR 0.0103 0.3742 0.3742
Schistosoma mansoni monoxygenase 0.0146 0.6701 0.6701
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0103 0.3742 0.2205
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0099 0.3477 0.1876
Trichomonas vaginalis histone deacetylase, putative 0.0077 0.1971 0.5
Schistosoma mansoni histone deacetylase 0.0077 0.1971 0.1971
Trypanosoma brucei Monooxygenase, putative 0.0146 0.6701 0.6701
Trypanosoma cruzi hypothetical protein, conserved 0.0146 0.6701 0.5891
Mycobacterium tuberculosis Possible oxidoreductase 0.0146 0.6701 0.5
Echinococcus multilocularis protein MICAL 3 0.0146 0.6701 0.5891
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0195 1 1
Mycobacterium tuberculosis Possible oxidoreductase 0.0146 0.6701 0.5
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0077 0.1971 0.5
Mycobacterium ulcerans hypothetical protein 0.0146 0.6701 0.5
Trichomonas vaginalis histone deacetylase, putative 0.0077 0.1971 0.5
Mycobacterium tuberculosis Probable oxidoreductase 0.0146 0.6701 0.5
Mycobacterium ulcerans oxidoreductase 0.0146 0.6701 0.5
Toxoplasma gondii FAD binding domain-containing protein 0.0146 0.6701 1
Echinococcus granulosus ubiquinone biosynthesis monooxygenase COQ6 0.0146 0.6701 0.5891
Schistosoma mansoni hypothetical protein 0.0146 0.6701 0.6701
Loa Loa (eye worm) hypothetical protein 0.0146 0.6701 0.5891
Toxoplasma gondii FAD binding domain-containing protein 0.0146 0.6701 1
Mycobacterium ulcerans FAD-dependent oxidoreductase 0.0146 0.6701 0.5
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0077 0.1971 0.5
Mycobacterium ulcerans FAD-linked oxidoreductase 0.0146 0.6701 0.5
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0195 1 1
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0195 1 1
Plasmodium vivax hypothetical protein, conserved 0.0146 0.6701 1
Echinococcus multilocularis transcription factor Dp 1 0.0113 0.4412 0.304
Mycobacterium tuberculosis Possible oxidoreductase 0.0146 0.6701 0.5
Mycobacterium ulcerans oxidoreductase 0.0146 0.6701 0.5
Leishmania major hypothetical protein, conserved 0.0146 0.6701 0.5891
Trichomonas vaginalis histone deacetylase, putative 0.0077 0.1971 0.5
Mycobacterium tuberculosis Probable oxidoreductase 0.0146 0.6701 0.5
Leishmania major hypothetical protein, conserved 0.0146 0.6701 0.5891
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0077 0.1971 0.5
Plasmodium falciparum FAD-dependent monooxygenase, putative 0.0146 0.6701 1
Chlamydia trachomatis monooxygenase 0.0146 0.6701 0.5
Mycobacterium ulcerans oxidoreductase GMC-type 0.0146 0.6701 0.5
Trypanosoma brucei histone deacetylase 1 0.0077 0.1971 0.1971
Trichomonas vaginalis histone deacetylase, putative 0.0077 0.1971 0.5
Trichomonas vaginalis histone deacetylase, putative 0.0077 0.1971 0.5
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0195 1 1
Giardia lamblia Histone deacetylase 0.0077 0.1971 0.5
Trichomonas vaginalis histone deacetylase, putative 0.0077 0.1971 0.5
Mycobacterium ulcerans membrane-associated oxidoreductase 0.0146 0.6701 0.5
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0195 1 1
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0195 1 1
Echinococcus multilocularis ubiquinone biosynthesis monooxygenase COQ6 0.0146 0.6701 0.5891
Mycobacterium leprae possibleputative FAD-linked oxidoreductase 0.0146 0.6701 0.5
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0195 1 1
Schistosoma mansoni histone deacetylase 0.0077 0.1971 0.1971
Mycobacterium ulcerans hypothetical protein 0.0146 0.6701 0.5
Plasmodium vivax FAD-dependent monooxygenase, putative 0.0146 0.6701 1
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0195 1 1
Echinococcus granulosus transcription factor Dp 1 0.0113 0.4412 0.304

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 821 nM Inhibition of recombinant HDAC1 ChEMBL. 17761416
IC50 (binding) = 821 nM Inhibition of recombinant HDAC1 ChEMBL. 17761416

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.