Detailed information for compound 251259

Basic information

Technical information
  • TDR Targets ID: 251259
  • Name: 4-[3-[(4-chlorophenyl)methyl]phenyl]-2,4-diox obutanoic acid
  • MW: 316.736 | Formula: C17H13ClO4
  • H donors: 1 H acceptors: 4 LogP: 3.73 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)Cc1cccc(c1)C(=O)CC(=O)C(=O)O
  • InChi: 1S/C17H13ClO4/c18-14-6-4-11(5-7-14)8-12-2-1-3-13(9-12)15(19)10-16(20)17(21)22/h1-7,9H,8,10H2,(H,21,22)
  • InChiKey: AQMCKLUWKCGSIX-UHFFFAOYSA-N  

Network

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Synonyms

  • 4-[3-[(4-chlorophenyl)methyl]phenyl]-2,4-dioxo-butanoic acid
  • 4-[3-(4-chlorobenzyl)phenyl]-2,4-diketo-butyric acid
  • 4-[3-(4-Chloro-benzyl)-phenyl]-2,4-dioxo-butyric acid
  • AIDS-105227
  • AIDS105227

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
Trypanosoma congolense 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

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
Onchocerca volvulus 0.0117 0.403 0.403
Loa Loa (eye worm) hypothetical protein 0.0042 0.1241 0.282
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.0075 0.2476 1
Brugia malayi MAP kinase sur-1 0.0013 0.0146 0.0203
Echinococcus granulosus mitogen activated protein kinase 3 0.0013 0.0146 1
Leishmania major telomerase reverse transcriptase, putative 0.0075 0.2476 1
Plasmodium vivax telomerase reverse transcriptase, putative 0.0075 0.2476 0.5
Brugia malayi hypoxia-induced factor 1 0.0039 0.1118 0.1558
Giardia lamblia Telomerase catalytic subunit 0.0075 0.2476 1
Trichomonas vaginalis CMGC family protein kinase 0.0013 0.0146 0.5
Toxoplasma gondii RNA-directed DNA polymerase 0.0075 0.2476 1
Trypanosoma brucei RNA helicase, putative 0.0125 0.4347 1
Trichomonas vaginalis CMGC family protein kinase 0.0013 0.0146 0.5
Trypanosoma brucei telomerase reverse transcriptase 0.0075 0.2476 0.5547
Echinococcus granulosus mitogen activated protein kinase 0.0013 0.0146 1
Brugia malayi GGL domain containing protein 0.0117 0.403 0.5618
Brugia malayi PAS domain containing protein 0.0013 0.0123 0.0172
Mycobacterium ulcerans putative regulatory protein 0.0009 0 0.5
Loa Loa (eye worm) GGL domain-containing protein 0.0117 0.403 1
Echinococcus multilocularis mitogen activated protein kinase 0.0013 0.0146 1
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.0075 0.2476 1
Plasmodium falciparum telomerase reverse transcriptase 0.0075 0.2476 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0013 0.0146 0.0053
Echinococcus multilocularis mitogen activated protein kinase 3 0.0013 0.0146 1
Trichomonas vaginalis CMGC family protein kinase 0.0013 0.0146 0.5
Brugia malayi Telomerase reverse transcriptase 0.02 0.7173 1
Loa Loa (eye worm) hypoxia-induced factor 1 0.0039 0.1118 0.2502
Trichomonas vaginalis CMGC family protein kinase 0.0013 0.0146 0.5
Schistosoma mansoni hypothetical protein 0.0125 0.4347 1
Brugia malayi hypothetical protein 0.0042 0.1241 0.173

Activities

Activity type Activity value Assay description Source Reference
CIC95 (functional) = 25 uM In vitro inhibition of (HIV-1 IIIB) replication. ChEMBL. 11150161
IC50 (binding) = 0.5 uM Inhibition of recombinant HIV-1 Integrase in strand transfer enzyme assay. ChEMBL. 11150161
IC50 (binding) = 0.5 uM Inhibition of recombinant HIV-1 Integrase in strand transfer enzyme assay. ChEMBL. 11150161
IC50 (binding) = 1 uM Inhibition of recombinant HIV-1 Integrase in strand transfer enzyme assay. ChEMBL. 11150161
IC50 (binding) = 1 uM Inhibition of recombinant HIV-1 Integrase in strand transfer enzyme assay. ChEMBL. 11150161

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.