Detailed information for compound 810308

Basic information

Technical information
  • TDR Targets ID: 810308
  • Name: 1-(2-chloro-6-nitro-3-piperidin-1-ylphenyl)pi peridine
  • MW: 323.818 | Formula: C16H22ClN3O2
  • H donors: 0 H acceptors: 2 LogP: 4.31 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: [O-][N+](=O)c1ccc(c(c1N1CCCCC1)Cl)N1CCCCC1
  • InChi: 1S/C16H22ClN3O2/c17-15-13(18-9-3-1-4-10-18)7-8-14(20(21)22)16(15)19-11-5-2-6-12-19/h7-8H,1-6,9-12H2
  • InChiKey: OZGSOKDOBADRDJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[2-chloro-6-nitro-3-(1-piperidyl)phenyl]piperidine
  • 1-(2-chloro-6-nitro-3-piperidino-phenyl)piperidine
  • 1-(2-chloro-6-nitro-3-piperidin-1-yl-phenyl)piperidine
  • BIM-0017139.P001
  • ZINC03880417
  • CBMicro_017027
  • Oprea1_254366
  • 1,1'-(2-chloro-4-nitro-1,3-phenylene)dipiperidine
  • MLS000576860
  • SMR000185336

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 19 Starlite/ChEMBL No references
Homo sapiens K(lysine) acetyltransferase 2A Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 1, subfamily A, polypeptide 2 Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 9 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium knowlesi histone acetyltransferase GCN5, putative 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
Candida albicans bromodomain protein similar to S. cerevisiae GCN5 (YGR252W) histone acetyltransferase 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
Cryptosporidium hominis histone acetyltransferase 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
Babesia bovis histone acetyltransferase 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
Loa Loa (eye worm) acetyltransferase 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
Neospora caninum hypothetical protein 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
Brugia malayi acetyltransferase, GNAT family protein 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 Bromodomain containing protein, related 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
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Trichomonas vaginalis bromodomain-containing protein, putative 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
Schistosoma japonicum ko:K06062 p300/CBP-associated factor, putative 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
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 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
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Plasmodium yoelii histone acetyltransferase GCN5-related 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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Cytochrome P450 family protein cytochrome P450, family 1, subfamily A, polypeptide 2 516 aa 470 aa 26.2 %
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 cytochrome P450, family 2, subfamily C, polypeptide 9 490 aa 441 aa 21.8 %
Leishmania major cytochrome p450-like protein cytochrome P450, family 2, subfamily C, polypeptide 19 490 aa 411 aa 23.1 %
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi cytosolic malate dehydrogenase, putative 0.0234 0.3314 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0234 0.3314 1
Trypanosoma brucei malate dehydrogenase-related 0.0234 0.3314 1
Echinococcus granulosus lactate dehydrogenase a 0.0601 1 1
Echinococcus granulosus L lactate dehydrogenase 0.0367 0.5749 0.5749
Trypanosoma cruzi glycosomal malate dehydrogenase, putative 0.0234 0.3314 1
Loa Loa (eye worm) acetyltransferase 0.0175 0.225 0.1916
Trichomonas vaginalis malate dehydrogenase, putative 0.0234 0.3314 1
Trypanosoma cruzi malate dehydrogenase, putative 0.0234 0.3314 1
Echinococcus granulosus geminin 0.0205 0.2788 0.2788
Brugia malayi acetyltransferase, GNAT family protein 0.0175 0.225 0.1916
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0234 0.3314 1
Mycobacterium ulcerans malate dehydrogenase 0.0234 0.3314 1
Toxoplasma gondii malate dehydrogenase MDH 0.0601 1 1
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0234 0.3314 1
Entamoeba histolytica malate dehydrogenase, putative 0.0601 1 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0234 0.3314 1
Leishmania major glycosomal malate dehydrogenase 0.0234 0.3314 0.3026
Brugia malayi Malate dehydrogenase, cytoplasmic 0.0234 0.3314 0.3026
Trichomonas vaginalis malate dehydrogenase, putative 0.0234 0.3314 1
Echinococcus granulosus cytosolic malate dehydrogenase 0.0234 0.3314 0.3314
Mycobacterium leprae PROBABLE MALATE DEHYDROGENASE MDH 0.0234 0.3314 0.5
Echinococcus multilocularis L lactate dehydrogenase 0.0367 0.5749 0.4515
Schistosoma mansoni hypothetical protein 0.0205 0.2788 0.0695
Brugia malayi Probable malate dehydrogenase, mitochondrial precursor 0.0234 0.3314 0.3026
Chlamydia trachomatis malate dehydrogenase 0.0234 0.3314 0.5
Schistosoma mansoni malate dehydrogenase 0.0234 0.3314 0.1374
Plasmodium vivax malate dehydrogenase, putative 0.0601 1 1
Plasmodium vivax lactate/malate dehydrogenase, putative 0.0234 0.3314 0.3314
Leishmania major mitochondrial malate dehydrogenase 0.0234 0.3314 0.3026
Plasmodium falciparum L-lactate dehydrogenase 0.0601 1 1
Toxoplasma gondii lactate dehydrogenase LDH1 0.0601 1 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0234 0.3314 1
Schistosoma mansoni L-lactate dehydrogenase 0.0234 0.3314 0.1374
Echinococcus granulosus malate dehydrogenase 0.0234 0.3314 0.3314
Echinococcus granulosus malate dehydrogenase 0.0234 0.3314 0.3314
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0234 0.3314 1
Echinococcus multilocularis lactate dehydrogenase a 0.0601 1 1
Schistosoma mansoni malate dehydrogenase 0.0601 1 1
Echinococcus multilocularis malate dehydrogenase 0.0234 0.3314 0.1374
Echinococcus granulosus cytosolic malate dehydrogenase 0.0234 0.3314 0.3314
Trichomonas vaginalis malate dehydrogenase, putative 0.0234 0.3314 1
Trypanosoma brucei cytosolic malate dehydrogenase 0.0234 0.3314 1
Trypanosoma cruzi cytosolic malate dehydrogenase, putative 0.0234 0.3314 1
Giardia lamblia Malate dehydrogenase 0.0234 0.3314 0.5
Trichomonas vaginalis malate dehydrogenase, putative 0.0234 0.3314 1
Echinococcus multilocularis lactate dehydrogenase protein 0.0601 1 1
Schistosoma mansoni malate dehydrogenase 0.0234 0.3314 0.1374
Loa Loa (eye worm) hypothetical protein 0.0601 1 1
Mycobacterium tuberculosis Probable malate dehydrogenase Mdh 0.0234 0.3314 0.5
Trichomonas vaginalis malate dehydrogenase, putative 0.0234 0.3314 1
Echinococcus multilocularis cytosolic malate dehydrogenase 0.0234 0.3314 0.1374
Echinococcus granulosus lactate dehydrogenase protein 0.0601 1 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0234 0.3314 1
Schistosoma mansoni hypothetical protein 0.0205 0.2788 0.0695
Trypanosoma cruzi mitochondrial malate dehydrogenase, putative 0.0234 0.3314 1
Echinococcus multilocularis geminin 0.0205 0.2788 0.0695
Trypanosoma cruzi glycosomal malate dehydrogenase, putative 0.0234 0.3314 1
Plasmodium falciparum malate dehydrogenase 0.0601 1 1
Trypanosoma brucei glycosomal malate dehydrogenase 0.0234 0.3314 1
Echinococcus multilocularis cytosolic malate dehydrogenase 0.0234 0.3314 0.1374
Echinococcus multilocularis lactate dehydrogenase a 0.0601 1 1
Echinococcus multilocularis L lactate dehydrogenase B chain 0.0601 1 1
Trypanosoma brucei mitochondrial malate dehydrogenase 0.0234 0.3314 1
Plasmodium vivax lactate dehydrogenase 0.0601 1 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0114 0.1134 0.3422
Trichomonas vaginalis malate dehydrogenase, putative 0.0234 0.3314 1
Echinococcus granulosus histone acetyltransferase KAT2B 0.017 0.216 0.216
Loa Loa (eye worm) malate dehydrogenase 0.0234 0.3314 0.3026
Wolbachia endosymbiont of Brugia malayi malate dehydrogenase 0.0601 1 0.5
Schistosoma mansoni malate dehydrogenase 0.0234 0.3314 0.1374
Leishmania major malate dehydrogenase, putative 0.0234 0.3314 0.3026
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0234 0.3314 1
Echinococcus multilocularis lactate dehydrogenase a 0.0601 1 1
Brugia malayi Cytochrome P450 family protein 0.0129 0.1405 0.1035
Trypanosoma cruzi malate dehydrogenase, putative 0.0234 0.3314 1
Echinococcus granulosus L lactate dehydrogenase B chain 0.0601 1 1
Toxoplasma gondii lactate dehydrogenase LDH2 0.0601 1 1
Leishmania major malate dehydrogenase, putative 0.0601 1 1
Leishmania major malate dehydrogenase 0.0234 0.3314 0.3026
Loa Loa (eye worm) malate dehydrogenase 0.0234 0.3314 0.3026
Echinococcus multilocularis malate dehydrogenase 0.0234 0.3314 0.1374
Leishmania major cytosolic malate dehydrogenase 0.0234 0.3314 0.3026
Loa Loa (eye worm) cytochrome P450 family protein 0.0129 0.1405 0.1035
Echinococcus granulosus lactate dehydrogenase a 0.0601 1 1
Schistosoma mansoni L-lactate dehydrogenase 0.0601 1 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0114 0.1134 0.3422
Trichomonas vaginalis malate dehydrogenase, putative 0.0234 0.3314 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0234 0.3314 1

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 1.412537545 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 1.995262315 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 2.238721139 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
Potency (functional) 0.8913 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of GCN5L2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504398] ChEMBL. No reference
Potency (functional) 2.9362 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 3.6626 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 8.1995 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 9.285 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) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 44.6684 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
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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