Detailed information for compound 255090

Basic information

Technical information
  • TDR Targets ID: 255090
  • Name: 2,3-bis[3-(3,4-dihydroxyphenyl)propanoyloxy]b utanedioic acid
  • MW: 478.403 | Formula: C22H22O12
  • H donors: 6 H acceptors: 10 LogP: 1.62 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(OC(C(C(=O)O)OC(=O)CCc1ccc(c(c1)O)O)C(=O)O)CCc1ccc(c(c1)O)O
  • InChi: 1S/C22H22O12/c23-13-5-1-11(9-15(13)25)3-7-17(27)33-19(21(29)30)20(22(31)32)34-18(28)8-4-12-2-6-14(24)16(26)10-12/h1-2,5-6,9-10,19-20,23-26H,3-4,7-8H2,(H,29,30)(H,31,32)
  • InChiKey: LSABLHXNDXJOIS-UHFFFAOYSA-N  

Network

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Synonyms

  • 2,3-bis[3-(3,4-dihydroxyphenyl)-1-oxopropoxy]butanedioic acid
  • 2,3-bis[3-(3,4-dihydroxyphenyl)propanoyloxy]succinic acid

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
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
Schistosoma mansoni hypothetical protein 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
Echinococcus granulosus serotonin transporter 0.194 1 1
Loa Loa (eye worm) hypothetical protein 0.194 1 1
Loa Loa (eye worm) solute carrier family 6 member 4 0.194 1 1
Plasmodium vivax amine transporter, putative 0.0329 0 0.5
Chlamydia trachomatis Ssodium-dependent amino acid transporter 0.0329 0 0.5
Schistosoma mansoni sodium/chloride dependent transporter 0.194 1 1
Toxoplasma gondii hypothetical protein 0.0329 0 0.5
Treponema pallidum sodium- and chloride- dependent transporter 0.194 1 0.5
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0329 0 0.5
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0329 0 0.5
Loa Loa (eye worm) norepinephrine transporter 0.194 1 1
Toxoplasma gondii hypothetical protein 0.0329 0 0.5
Loa Loa (eye worm) serotonin transporter b 0.194 1 1
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0329 0 0.5
Echinococcus multilocularis serotonin transporter 0.194 1 1
Plasmodium vivax hypothetical protein, conserved 0.0329 0 0.5
Loa Loa (eye worm) hypothetical protein 0.194 1 1
Onchocerca volvulus 0.194 1 1
Loa Loa (eye worm) hypothetical protein 0.194 1 1
Plasmodium falciparum amino acid transporter, putative 0.0329 0 0.5
Plasmodium falciparum transporter, putative 0.0329 0 0.5
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.194 1 1

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 7.8 uM Effective dose of the compound against L-chicoric acid-resistant molecular clone of HIV-1NL4-3 ChEMBL. 9986720
ED50 (functional) = 8.4 uM Concentration that inhibits Human Immunodeficiency Virus Type 1 (HIV-1)-induced death of MT-2 cells ChEMBL. 9986720
ED50 (functional) = 31.25 uM Effective dose of the compound against L-chicoric acid-resistant molecular clone of HIV-1NL4-3 clone1-D4 ChEMBL. 9986720
IC50 (binding) = 2.38 uM Inhibitory activity against Human Immunodeficiency Virus Type 1 integrase (HIV-1 IN) in the disintegration assay. ChEMBL. 9986720
IC50 (binding) = 2.38 uM Inhibitory activity against Human Immunodeficiency Virus Type 1 integrase (HIV-1 IN) in the disintegration assay. ChEMBL. 9986720
Inhibition (binding) = 94.5 % Inhibition of Human Immunodeficiency Virus Type 1 integrase (HIV-1 IN) in the disintegration reaction at a concentration of 25 microM. ChEMBL. 9986720
Inhibition (binding) = 94.5 % Inhibition of Human Immunodeficiency Virus Type 1 integrase (HIV-1 IN) in the disintegration reaction at a concentration of 25 microM. ChEMBL. 9986720
LD5 (ADMET) > 263 uM Lethal dose (LD5) concentration inhibiting growth of MT-2 cells by 5% ChEMBL. 9986720
LD5 (ADMET) > 263 uM Lethal dose (LD5) concentration inhibiting growth of MT-2 cells by 5% ChEMBL. 9986720

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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