Detailed information for compound 1499266

Basic information

Technical information
  • TDR Targets ID: 1499266
  • Name: N-[5-(5-chloropyridin-3-yl)oxy-2,4-dinitrophe nyl]cyclooctanamine
  • MW: 420.847 | Formula: C19H21ClN4O5
  • H donors: 1 H acceptors: 5 LogP: 6.1 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1cncc(c1)Oc1cc(NC2CCCCCCC2)c(cc1[N+](=O)[O-])[N+](=O)[O-]
  • InChi: 1S/C19H21ClN4O5/c20-13-8-15(12-21-11-13)29-19-9-16(17(23(25)26)10-18(19)24(27)28)22-14-6-4-2-1-3-5-7-14/h8-12,14,22H,1-7H2
  • InChiKey: IEXCUFMFDXXMAR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[5-[(5-chloro-3-pyridyl)oxy]-2,4-dinitro-phenyl]cyclooctanamine
  • N-[5-[(5-chloro-3-pyridyl)oxy]-2,4-dinitrophenyl]cyclooctanamine
  • [5-[(5-chloro-3-pyridyl)oxy]-2,4-dinitro-phenyl]-cyclooctyl-amine
  • N-[5-(5-chloropyridin-3-yl)oxy-2,4-dinitro-phenyl]cyclooctanamine

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens bromodomain adjacent to zinc finger domain, 2B Starlite/ChEMBL No references
Homo sapiens chromobox homolog 1 Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Theileria parva hypothetical protein Get druggable targets OG5_129545 All targets in OG5_129545
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma japonicum hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus multilocularis bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus multilocularis chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum Conserved hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Onchocerca volvulus Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma japonicum Cleft lip and palate transmembrane protein 1-like protein, putative Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) heterochromatin protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma japonicum expressed protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi Bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma mansoni chromobox protein Get druggable targets OG5_129545 All targets in OG5_129545
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma mansoni chromobox protein Get druggable targets OG5_129545 All targets in OG5_129545
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma japonicum ko:K01549 ATP synthase [EC3.6.3.14], putative Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi Heterochromatin protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus multilocularis chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma japonicum Chromobox protein homolog 5, putative Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus granulosus bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Onchocerca volvulus Heterochromatin protein 1 homolog Get druggable targets OG5_129545 All targets in OG5_129545
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129545 All targets in OG5_129545
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus granulosus chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma mansoni bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Pre-SET motif family protein 0.0251 0.8677 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1204 0.1794
Brugia malayi Bromodomain containing protein 0.0091 0.2551 0.2734
Brugia malayi chromobox protein homolog 3 0.0047 0.0896 0.0772
Loa Loa (eye worm) hypothetical protein 0.0046 0.0865 0.0946
Schistosoma mansoni acetolactate synthase 0.02 0.6713 1
Loa Loa (eye worm) heterochromatin protein 1 0.0084 0.2305 0.2616
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.005 0.0998 0.1486
Trichomonas vaginalis chromobox protein, putative 0.0051 0.1033 0.0687
Mycobacterium ulcerans pyruvate or indole-3-pyruvate decarboxylase Pdc 0.0134 0.4198 0.4994
Mycobacterium ulcerans hypothetical protein 0.0076 0.1979 0.208
Brugia malayi Heterochromatin protein 1 0.0084 0.2305 0.2443
Mycobacterium ulcerans acetolactate synthase 1 catalytic subunit 0.0234 0.8009 1
Trichomonas vaginalis chromobox protein, putative 0.0051 0.1033 0.0687
Mycobacterium leprae Probable Acetolactate synthase IlvG (Acetohydroxy-acid synthase)(ALS) 0.0234 0.8009 1
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0047 0.0896 0.0409
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.1204 0.1339
Loa Loa (eye worm) hypothetical protein 0.0052 0.1062 0.1174
Trichomonas vaginalis set domain proteins, putative 0.0286 1 1
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.0473 0.2051
Trichomonas vaginalis conserved hypothetical protein 0.0047 0.0896 0.0545
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.0753 0.3265
Loa Loa (eye worm) hypothetical protein 0.0057 0.1258 0.1401
Loa Loa (eye worm) thiamine pyrophosphate enzyme 0.0134 0.4207 0.4819
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0473 0.0704
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.0473 0.5
Treponema pallidum pyruvate oxidoreductase 0.0034 0.0395 0.5
Echinococcus granulosus histone lysine methyltransferase setb 0.0057 0.1258 0.5455
Loa Loa (eye worm) hypothetical protein 0.0047 0.0896 0.0983
Loa Loa (eye worm) ILVBL protein 0.0142 0.4494 0.5152
Mycobacterium ulcerans putative oxalyl-CoA decarboxylase 0.0234 0.8009 1
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0057 0.1258 0.5455
Trypanosoma cruzi phosphonopyruvate decarboxylase, putative 0.0076 0.1979 0.5
Mycobacterium leprae PROBABLE ACETOLACTATE SYNTHASE (LARGE SUBUNIT) ILVB (ACETOHYDROXY-ACID SYNTHASE) 0.0234 0.8009 1
Mycobacterium tuberculosis Probable oxalyl-CoA decarboxylase OxcA 0.0234 0.8009 1
Mycobacterium tuberculosis Probable acetolactate synthase IlvG (acetohydroxy-acid synthase)(ALS) 0.0234 0.8009 1
Plasmodium falciparum acyl-CoA synthetase 0.0134 0.4198 0.5
Trichomonas vaginalis chromobox protein, putative 0.0084 0.2305 0.2008
Mycobacterium tuberculosis Acetolactate synthase (large subunit) IlvB1 (acetohydroxy-acid synthase) 0.01 0.291 0.3304
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0051 0.1033 0.0553
Schistosoma mansoni hypothetical protein 0.0025 0.0049 0.0072
Schistosoma mansoni chromobox protein 0.0084 0.2305 0.3434
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0057 0.1258 0.1873
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.8677 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0072 0.1847 0.801
Trichomonas vaginalis conserved hypothetical protein 0.0047 0.0896 0.0545
Brugia malayi Pre-SET motif family protein 0.0036 0.0473 0.027
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0027 0.0137 0.0203
Schistosoma mansoni acetolactate synthase 0.02 0.6713 1
Giardia lamblia Pyruvate-flavodoxin oxidoreductase 0.0034 0.0395 0.5
Echinococcus granulosus chromobox protein 1 0.0084 0.2305 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.1204 0.1137
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0034 0.0395 0.0024
Trypanosoma brucei phosphonopyruvate decarboxylase-like protein, putative 0.0076 0.1979 0.5
Schistosoma mansoni chromobox protein 0.0084 0.2305 0.3434
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0034 0.0395 0.0024
Trichomonas vaginalis chromobox protein, putative 0.0084 0.2305 0.2008
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0034 0.0395 0.0024
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.1204 0.5223
Entamoeba histolytica pyruvate:ferredoxin oxidoreductase 0.0034 0.0395 0.5
Mycobacterium ulcerans 2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate synthase 0.0042 0.0683 0.0378
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0034 0.0395 0.0024
Schistosoma mansoni bromodomain containing protein 0.0076 0.2011 0.2996
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.1847 0.801
Onchocerca volvulus 0.005 0.0998 0.0516
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.0753 0.3265
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.1204 0.5223
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0027 0.0137 0.0592
Echinococcus multilocularis chromobox protein 1 0.0084 0.2305 1
Mycobacterium ulcerans acetolactate synthase 0.0134 0.4198 0.4994
Mycobacterium ulcerans hypothetical protein 0.0234 0.8009 1
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0034 0.0395 0.0024
Mycobacterium ulcerans acetolactate synthase large subunit IlvB 0.0134 0.4198 0.4994
Leishmania major putative pyruvate/indole-pyruvate carboxylase, putative 0.0134 0.4198 1
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0035 0.0422 0.1832
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.1204 0.5223
Loa Loa (eye worm) hypothetical protein 0.0085 0.2354 0.2672
Echinococcus granulosus fetal alzheimer antigen falz 0.0027 0.0137 0.0592
Brugia malayi Thiamine pyrophosphate enzyme, central domain containing protein 0.0234 0.8009 0.9208
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.1204 0.5223
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0057 0.1258 0.1873
Loa Loa (eye worm) hypothetical protein 0.0037 0.0508 0.0532
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1204 0.1794
Echinococcus multilocularis chromobox protein 1 0.0084 0.2305 1
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0034 0.0395 0.0024
Plasmodium vivax acyl-CoA synthetase, putative 0.0134 0.4198 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1204 0.1794
Brugia malayi Bromodomain containing protein 0.0046 0.0862 0.0731
Trypanosoma cruzi phosphonopyruvate decarboxylase, putative 0.0076 0.1979 0.5
Trypanosoma brucei phosphonopyruvate decarboxylase-like protein, putative 0.0076 0.1979 0.5
Loa Loa (eye worm) hypothetical protein 0.0049 0.0974 0.1072
Echinococcus granulosus chromobox protein 1 0.0084 0.2305 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.5481 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 7.9433 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) 11.2202 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.6891 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) 14.1254 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
Potency (functional) 18.526 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) 23.7781 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.081 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 31.6228 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) 32.6294 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that induce genotoxicity in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493106, AID493143] 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

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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