Detailed information for compound 1528902

Basic information

Technical information
  • TDR Targets ID: 1528902
  • Name: methyl 3-[3-[3-(methyl-(2-pyridin-2-ylethyl)a mino)-3-oxopropyl]piperidine-1-carbonyl]benzo ate
  • MW: 437.531 | Formula: C25H31N3O4
  • H donors: 0 H acceptors: 4 LogP: 2.69 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)c1cccc(c1)C(=O)N1CCCC(C1)CCC(=O)N(CCc1ccccn1)C
  • InChi: 1S/C25H31N3O4/c1-27(16-13-22-10-3-4-14-26-22)23(29)12-11-19-7-6-15-28(18-19)24(30)20-8-5-9-21(17-20)25(31)32-2/h3-5,8-10,14,17,19H,6-7,11-13,15-16,18H2,1-2H3
  • InChiKey: VRGGHOSSUNCMQA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • methyl 3-[3-[3-[methyl-[2-(2-pyridyl)ethyl]amino]-3-oxo-propyl]piperidine-1-carbonyl]benzoate
  • 3-[[3-[3-[methyl-[2-(2-pyridyl)ethyl]amino]-3-oxopropyl]-1-piperidinyl]-oxomethyl]benzoic acid methyl ester
  • 3-[3-[3-keto-3-[methyl-[2-(2-pyridyl)ethyl]amino]propyl]piperidine-1-carbonyl]benzoic acid methyl ester
  • methyl 3-[3-[3-(methyl-(2-pyridin-2-ylethyl)amino)-3-oxo-propyl]piperidin-1-yl]carbonylbenzoate

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens K(lysine) acetyltransferase 2A Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium yoelii histone acetyltransferase GCN5-related Get druggable targets OG5_127781 All targets in OG5_127781
Trichomonas vaginalis bromodomain-containing protein, putative Get druggable targets OG5_127781 All targets in OG5_127781
Giardia lamblia Histone acetyltransferase GCN5 Get druggable targets OG5_127781 All targets in OG5_127781
Toxoplasma gondii histone lysine acetyltransferase GCN5-B Get druggable targets OG5_127781 All targets in OG5_127781
Neospora caninum hypothetical protein Get druggable targets OG5_127781 All targets in OG5_127781
Echinococcus granulosus histone acetyltransferase KAT2B Get druggable targets OG5_127781 All targets in OG5_127781
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative Get druggable targets OG5_127781 All targets in OG5_127781
Cryptosporidium hominis histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Plasmodium knowlesi histone acetyltransferase GCN5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 Get druggable targets OG5_127781 All targets in OG5_127781
Theileria parva histone acetyltransferase Gcn5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Toxoplasma gondii histone lysine acetyltransferase GCN5-A Get druggable targets OG5_127781 All targets in OG5_127781
Candida albicans bromodomain protein similar to S. cerevisiae GCN5 (YGR252W) histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Babesia bovis histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Loa Loa (eye worm) acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Cryptosporidium parvum GCN5 like acetylase + bromodomain Get druggable targets OG5_127781 All targets in OG5_127781
Candida albicans bromodomain protein similar to S. cerevisiae GCN5 (YGR252W) histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Schistosoma japonicum ko:K06062 p300/CBP-associated factor, putative Get druggable targets OG5_127781 All targets in OG5_127781
Brugia malayi acetyltransferase, GNAT family protein Get druggable targets OG5_127781 All targets in OG5_127781
Echinococcus granulosus histone acetyltransferase KAT2B Get druggable targets OG5_127781 All targets in OG5_127781
Plasmodium falciparum histone acetyltransferase GCN5 Get druggable targets OG5_127781 All targets in OG5_127781
Plasmodium vivax histone acetyltransferase GCN5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Plasmodium berghei histone acetyltransferase GCN5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis Get druggable targets OG5_127781 All targets in OG5_127781
Neospora caninum Bromodomain containing protein, related Get druggable targets OG5_127781 All targets in OG5_127781
Entamoeba histolytica acetyltransferase, GNAT family Get druggable targets OG5_127781 All targets in OG5_127781
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
Schistosoma mansoni bromodomain containing protein 0.0068 0.2329 0.3162
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0406 0.5
Schistosoma mansoni survival motor neuron protein 0.0048 0.1451 0.1952
Brugia malayi Muscleblind-like protein 0.015 0.6045 0.6045
Brugia malayi bZIP transcription factor family protein 0.0084 0.3075 0.3075
Schistosoma mansoni hypothetical protein 0.0021 0.0198 0.0224
Schistosoma mansoni hypothetical protein 0.0068 0.236 0.3205
Brugia malayi hypothetical protein 0.0025 0.0406 0.0406
Brugia malayi hypothetical protein 0.0066 0.2256 0.2256
Schistosoma mansoni hypothetical protein 0.017 0.6956 0.9541
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0177 0.729 0.728
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0406 0.5
Schistosoma mansoni zinc finger protein 0.0024 0.0344 0.0425
Leishmania major hypothetical protein, conserved 0.0025 0.0406 0.5
Trichomonas vaginalis bromodomain-containing protein, putative 0.0054 0.1698 0.5
Echinococcus granulosus fetal alzheimer antigen falz 0.0023 0.0285 0.025
Echinococcus multilocularis muscleblind protein 0.015 0.6045 0.6031
Echinococcus granulosus histone acetyltransferase KAT2B 0.017 0.696 0.6949
Giardia lamblia Histone acetyltransferase GCN5 0.0047 0.1396 0.5
Loa Loa (eye worm) bromodomain containing protein 0.0022 0.0257 0.0223
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0084 0.3075 0.305
Plasmodium falciparum histone acetyltransferase GCN5 0.0047 0.1396 1
Loa Loa (eye worm) MH2 domain-containing protein 0.012 0.4683 0.4664
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0023 0.0285 0.025
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0054 0.1698 1
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0023 0.0285 0.0344
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0036 0.0893 0.086
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0054 0.1698 1
Loa Loa (eye worm) hypothetical protein 0.0082 0.297 0.2945
Brugia malayi MH2 domain containing protein 0.012 0.4683 0.4683
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0084 0.3075 0.305
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.0406 0.5
Loa Loa (eye worm) hypothetical protein 0.0237 1 1
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0054 0.1698 1
Entamoeba histolytica acetyltransferase, GNAT family 0.0047 0.1396 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.012 0.4683 0.4664
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0054 0.1698 0.5
Loa Loa (eye worm) hypothetical protein 0.015 0.6045 0.6031
Brugia malayi Bromodomain containing protein 0.008 0.2861 0.2861
Echinococcus multilocularis geminin 0.017 0.6956 0.6946
Loa Loa (eye worm) hypothetical protein 0.0039 0.1004 0.0972
Brugia malayi Bromodomain containing protein 0.0043 0.1194 0.1194
Echinococcus granulosus muscleblind protein 0.015 0.6045 0.6031
Echinococcus multilocularis jun protein 0.0084 0.3075 0.305
Brugia malayi acetyltransferase, GNAT family protein 0.0177 0.729 0.729
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0036 0.0893 0.086
Loa Loa (eye worm) hypothetical protein 0.0047 0.1392 0.1361
Onchocerca volvulus 0.0066 0.2256 1
Echinococcus granulosus geminin 0.017 0.6956 0.6946
Brugia malayi PHD-finger family protein 0.0029 0.0586 0.0586
Echinococcus granulosus survival motor neuron protein 1 0.0237 1 1
Echinococcus multilocularis zinc finger protein 0.0024 0.0344 0.031
Loa Loa (eye worm) acetyltransferase 0.0177 0.729 0.728
Loa Loa (eye worm) hypothetical protein 0.015 0.6045 0.6031
Loa Loa (eye worm) hypothetical protein 0.0071 0.2473 0.2446
Loa Loa (eye worm) hypothetical protein 0.0045 0.1305 0.1274
Schistosoma mansoni hypothetical protein 0.017 0.6956 0.9541
Echinococcus multilocularis muscleblind protein 1 0.015 0.6045 0.6031
Echinococcus granulosus zinc finger protein 0.0024 0.0344 0.031
Echinococcus granulosus histone acetyltransferase KAT2B 0.0054 0.1698 0.1668
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0064 0.2166 0.2138
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0048 0.1451 0.1451
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0177 0.729 1
Echinococcus multilocularis survival motor neuron protein 1 0.0237 1 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0064 0.2166 0.2138
Echinococcus granulosus jun protein 0.0084 0.3075 0.305
Schistosoma mansoni hypothetical protein 0.0048 0.1451 0.1952
Loa Loa (eye worm) PHD-finger family protein 0.0021 0.0198 0.0163
Loa Loa (eye worm) hypothetical protein 0.0025 0.0406 0.0372
Schistosoma mansoni jun-related protein 0.0068 0.236 0.3205

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 7.0795 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of GCN5L2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504398] ChEMBL. No reference
Potency (functional) 20.7865 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference

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

No literature references available for this target.

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