Detailed information for compound 303389

Basic information

Technical information
  • TDR Targets ID: 303389
  • Name: 3-(3-carboxy-2,4,6-trinitrophenyl)-2,4,6-trin itrobenzoic acid
  • MW: 512.212 | Formula: C14H4N6O16
  • H donors: 2 H acceptors: 16 LogP: 1.57 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 3
  • SMILES: [O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1c1c(cc(c(c1[N+](=O)[O-])C(=O)O)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C(=O)O
  • InChi: 1S/C14H4N6O16/c21-13(22)9-5(17(29)30)1-3(15(25)26)7(11(9)19(33)34)8-4(16(27)28)2-6(18(31)32)10(14(23)24)12(8)20(35)36/h1-2H,(H,21,22)(H,23,24)
  • InChiKey: KTOSNPAYUHDROQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-(3-carboxy-2,4,6-trinitro-phenyl)-2,4,6-trinitro-benzoic acid
  • 2,4,6,2',4',6'-Hexanitro-biphenyl-3,3'-dicarboxylic acid
  • AIDS-092396
  • AIDS092396
  • NSC159212

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Human immunodeficiency virus 1 Human immunodeficiency virus type 1 integrase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni hypothetical protein Get druggable targets OG5_139608 All targets in OG5_139608
Trypanosoma brucei RNA helicase, putative Get druggable targets OG5_139608 All targets in OG5_139608
Plasmodium yoelii integrase-related Get druggable targets OG5_139608 All targets in OG5_139608
Trypanosoma congolense RNA helicase, putative Get druggable targets OG5_139608 All targets in OG5_139608
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
Brugia malayi aryl-acylamidase 0.025 0.0086 0.5
Loa Loa (eye worm) hypothetical protein 1.4784 1 1
Mycobacterium ulcerans esterase LipO 0.025 0.0086 0.5
Mycobacterium ulcerans carboxylesterase LipQ 0.025 0.0086 0.5
Mycobacterium tuberculosis Probable esterase LipO 0.025 0.0086 0.5
Mycobacterium tuberculosis Probable non lipolytic carboxylesterase NlhH 0.025 0.0086 0.5
Schistosoma mansoni hormone-sensitive lipase (S09 family) 1.4784 1 1
Mycobacterium ulcerans lipase LipU 0.025 0.0086 0.5
Onchocerca volvulus 0.025 0.0086 0.5
Leishmania major hypothetical protein, conserved 0.025 0.0086 0.5
Schistosoma mansoni hormone-sensitive lipase (S09 family) 1.4784 1 1
Mycobacterium leprae Possible lipase LipU 0.025 0.0086 0.5
Mycobacterium ulcerans esterase LipW 0.025 0.0086 0.5
Mycobacterium tuberculosis Probable carboxylesterase LipQ 0.025 0.0086 0.5
Mycobacterium tuberculosis Putative acetyl hydrolase MbtJ 0.025 0.0086 0.5
Mycobacterium ulcerans hypothetical protein 0.025 0.0086 0.5
Mycobacterium ulcerans lipase/esterase LipN 0.025 0.0086 0.5
Trichomonas vaginalis Esterase, putative 0.025 0.0086 0.5
Mycobacterium ulcerans lipase LipI 0.025 0.0086 0.5
Mycobacterium tuberculosis Probable lipase/esterase LipN 0.025 0.0086 0.5
Toxoplasma gondii alpha/beta hydrolase fold domain-containing protein 0.025 0.0086 0.5
Treponema pallidum N-acetylphosphinothricin-tripetide-deacetylase 0.025 0.0086 0.5
Mycobacterium tuberculosis Possible esterase LipW 0.025 0.0086 0.5
Mycobacterium ulcerans membrane-bound esterase LipM 0.025 0.0086 0.5
Mycobacterium tuberculosis Probable esterase/lipase LipF 0.025 0.0086 0.5
Mycobacterium ulcerans lipase LipU 0.025 0.0086 0.5
Trichomonas vaginalis conserved hypothetical protein 0.025 0.0086 0.5
Mycobacterium tuberculosis Probable acetyl-hydrolase/esterase LipR 0.025 0.0086 0.5
Leishmania major ecotin, putative 0.025 0.0086 0.5
Mycobacterium tuberculosis Probable lipase LipH 0.025 0.0086 0.5
Mycobacterium tuberculosis Probable esterase LipC 0.025 0.0086 0.5
Trypanosoma brucei Isoprenylcysteine alpha-carbonyl methylesterase, putative 0.025 0.0086 1
Mycobacterium ulcerans acetyl hydrolase MbtJ 0.025 0.0086 0.5
Mycobacterium ulcerans esterase/lipase 0.025 0.0086 0.5
Schistosoma mansoni hormone-sensitive lipase (S09 family) 1.4784 1 1
Mycobacterium tuberculosis Probable esterase LipM 0.025 0.0086 0.5
Mycobacterium ulcerans lipase LipH 0.025 0.0086 0.5
Trypanosoma cruzi Isoprenylcysteine alpha-carbonyl methylesterase, putative 0.025 0.0086 0.5
Mycobacterium ulcerans esterase LipC 0.025 0.0086 0.5
Trypanosoma cruzi serine peptidase, Clan SC, Family S9D 0.025 0.0086 0.5
Toxoplasma gondii alpha/beta hydrolase fold domain-containing protein 0.025 0.0086 0.5
Trichomonas vaginalis Esterase, putative 0.025 0.0086 0.5
Trichomonas vaginalis Esterase, putative 0.025 0.0086 0.5
Trypanosoma cruzi Isoprenylcysteine alpha-carbonyl methylesterase, putative 0.025 0.0086 0.5
Mycobacterium tuberculosis Possible lipase LipU 0.025 0.0086 0.5
Echinococcus multilocularis hormone sensitive lipase 1.4784 1 0.5
Trypanosoma cruzi Alpha/beta hydrolase domain-containing protein 0.025 0.0086 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.025 0.0086 0.0086

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 15 uM Inhibitory concentration of compound against strand transfer of HIV-1 integrase in experiment 1 ChEMBL. 9083483
IC50 (binding) = 15 uM Inhibitory concentration of compound against strand transfer of HIV-1 integrase in experiment 1 ChEMBL. 9083483
IC50 (binding) = 18.2 uM Inhibitory concentration of compound against 3'-processing of HIV-1 integrase in experiment 1 ChEMBL. 9083483
IC50 (binding) = 18.2 uM Inhibitory concentration of compound against 3'-processing of HIV-1 integrase in experiment 1 ChEMBL. 9083483
IC50 (binding) = 43.3 uM Inhibitory concentration of compound against strand transfer of HIV-1 integrase in experiment 2 ChEMBL. 9083483
IC50 (binding) = 43.3 uM Inhibitory concentration of compound against strand transfer of HIV-1 integrase in experiment 2 ChEMBL. 9083483
IC50 (binding) = 46.1 uM Inhibitory concentration of compound against 3'-processing of HIV-1 integrase in experiment 2 ChEMBL. 9083483
IC50 (binding) = 46.1 uM Inhibitory concentration of compound against 3'-processing of HIV-1 integrase in experiment 2 ChEMBL. 9083483
Inhibition (binding) = 94.1 % Percentage inhibition against strand transfer of HIV-1 integrase at 100 microg/mL ChEMBL. 9083483
Inhibition (binding) = 94.1 % Percentage inhibition against strand transfer of HIV-1 integrase at 100 microg/mL ChEMBL. 9083483
Inhibition (binding) = 97.9 % Percentage inhibition of compound against 3'-processing of HIV-1 integrase at 100 microg/mL ChEMBL. 9083483
Inhibition (binding) = 97.9 % Percentage inhibition of compound against 3'-processing of HIV-1 integrase at 100 microg/mL ChEMBL. 9083483

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.

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