Detailed information for compound 1740270

Basic information

Technical information
  • TDR Targets ID: 1740270
  • Name: 1-[4-(benzoyl)piperazin-1-yl]-2-[7-(6-methoxy pyridin-2-yl)-1H-pyrrolo[4,5-b]pyridin-3-yl]e thane-1,2-dione
  • MW: 469.492 | Formula: C26H23N5O4
  • H donors: 1 H acceptors: 5 LogP: 2.23 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(n1)c1ccnc2c1[nH]cc2C(=O)C(=O)N1CCN(CC1)C(=O)c1ccccc1
  • InChi: 1S/C26H23N5O4/c1-35-21-9-5-8-20(29-21)18-10-11-27-23-19(16-28-22(18)23)24(32)26(34)31-14-12-30(13-15-31)25(33)17-6-3-2-4-7-17/h2-11,16,28H,12-15H2,1H3
  • InChiKey: DVVHTTHAOYCVRL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[4-(benzoyl)piperazin-1-yl]-2-[7-(6-methoxy-2-pyridyl)-1H-pyrrolo[4,5-b]pyridin-3-yl]ethane-1,2-dione
  • 1-[7-(6-methoxy-2-pyridyl)-1H-pyrrolo[4,5-b]pyridin-3-yl]-2-[4-(oxo-phenylmethyl)-1-piperazinyl]ethane-1,2-dione
  • 1-[7-(6-methoxypyridin-2-yl)-1H-pyrrolo[4,5-b]pyridin-3-yl]-2-(4-phenylcarbonylpiperazin-1-yl)ethane-1,2-dione
  • AIDS-336444
  • AIDS336444
  • Piperazine, 4-benzoyl-1-[2-[7-(6-methoxy-2-pyridinyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-1,2-dioxoethyl]-

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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 Variant SH3 domain containing protein 0.003 0.0185 0.0086
Echinococcus multilocularis p21 activated protein kinase 1 Dpak1 0.0324 1 1
Loa Loa (eye worm) P21-Rho-binding domain-containing protein 0.0135 0.3693 0.3665
Schistosoma mansoni protein kinase 0.0138 0.379 0.3727
Schistosoma mansoni wiskott-aldrich syndrome protein 0.0135 0.3693 0.3629
Entamoeba histolytica protein kinase, putative 0.0138 0.379 0.379
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0145 0.4044 0.3984
Echinococcus multilocularis c src tyrosine kinase 0.0048 0.0784 0.0691
Brugia malayi Sex muscle abnormal protein 5 0.0042 0.0587 0.0492
Entamoeba histolytica SH2-protein kinase domain containing protein 0.0027 0.01 0.01
Entamoeba histolytica protein kinase, putative 0.0324 1 1
Echinococcus multilocularis tyrosine protein kinase Srms 0.0125 0.336 0.3293
Entamoeba histolytica protein kinase, putative 0.0138 0.379 0.379
Echinococcus multilocularis guanine nucleotide exchange factor VAV2 0.003 0.0185 0.0086
Trichomonas vaginalis STE family protein kinase 0.0324 1 1
Schistosoma mansoni adapter molecule crk 0.0042 0.0587 0.0492
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0145 0.4044 0.3984
Echinococcus granulosus tyrosine protein kinase Fyn 0.0145 0.4044 0.3984
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.0125 0.336 0.3293
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0145 0.4044 0.3984
Brugia malayi P21-Rho-binding domain containing protein 0.0135 0.3693 0.3629
Loa Loa (eye worm) hypothetical protein 0.0169 0.4832 0.4828
Schistosoma mansoni serine/threonine protein kinase 0.0189 0.5509 0.5464
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0145 0.4044 0.3984
Trypanosoma cruzi STE/STE20 serine/threonine-protein kinase, putative 0.0189 0.5509 0.5
Entamoeba histolytica hypothetical protein 0.0135 0.3693 0.3693
Loa Loa (eye worm) variant SH3 domain-containing protein 0.0042 0.0587 0.0497
Brugia malayi P21-Rho-binding domain containing protein 0.0135 0.3693 0.3629
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0145 0.4044 0.3984
Loa Loa (eye worm) STE/STE20/PAKA protein kinase 0.0189 0.5509 0.5518
Trichomonas vaginalis STE family protein kinase 0.0324 1 1
Schistosoma mansoni protein kinase 0.0135 0.3693 0.3629
Loa Loa (eye worm) hypothetical protein 0.0042 0.0587 0.0497
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0145 0.4044 0.3984
Trichomonas vaginalis mitogen-activated protein kinase kinase kinase 3, MAPKKK3, MEKK3, putative 0.0189 0.5509 0.2768
Schistosoma mansoni vav2 0.003 0.0185 0.0086
Echinococcus multilocularis neural Wiskott Aldrich syndrome protein 0.0135 0.3693 0.3629
Loa Loa (eye worm) SRC-1 0.0145 0.4044 0.4024
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.0048 0.0784 0.0691
Echinococcus multilocularis PAK box P21 Rho binding 0.0138 0.379 0.3727
Echinococcus granulosus neural Wiskott Aldrich syndrome protein 0.0135 0.3693 0.3629
Echinococcus multilocularis NCK adaptor protein 0.0042 0.0587 0.0492
Loa Loa (eye worm) sex muscle abnormal protein 5 0.0042 0.0587 0.0497
Brugia malayi Variant SH3 domain containing protein 0.0042 0.0587 0.0492
Loa Loa (eye worm) hypothetical protein 0.0154 0.4345 0.4331
Echinococcus granulosus tyrosine protein kinase Blk 0.0125 0.336 0.3293
Brugia malayi Variant SH3 domain containing protein 0.0042 0.0587 0.0492
Loa Loa (eye worm) TK protein kinase 0.0125 0.336 0.3326
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0119 0.3163 0.3094
Echinococcus granulosus p21 activated protein kinase 1 Dpak1 0.0324 1 1
Echinococcus granulosus N chimaerin 0.003 0.0185 0.0086
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.0048 0.0784 0.0691
Echinococcus granulosus tyrosine protein kinase Lyn 0.0148 0.4141 0.4082
Entamoeba histolytica protein kinase, putative 0.0138 0.379 0.379
Loa Loa (eye worm) hypothetical protein 0.0154 0.4345 0.4331
Schistosoma mansoni nck2/grb4 0.0042 0.0587 0.0492
Echinococcus multilocularis PAK box P21 Rho binding 0.0135 0.3693 0.3629
Schistosoma mansoni hypothetical protein 0.0135 0.3693 0.3629
Loa Loa (eye worm) RhoGAP domain-containing protein 0.003 0.0185 0.0086
Echinococcus multilocularis serine:threonine protein kinase PAK 3 0.0324 1 1
Echinococcus granulosus tyrosine protein kinase Btk29A 0.0048 0.0784 0.0691
Echinococcus granulosus serine:threonine protein kinase PAK 1 0.0186 0.5412 0.5366
Schistosoma mansoni chimerin-related rho-gtpase-activating protein 0.003 0.0185 0.0086
Schistosoma mansoni tyrosine kinase 0.0048 0.0784 0.0691
Brugia malayi RhoGAP domain containing protein 0.003 0.0185 0.0086
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0145 0.4044 0.3984
Schistosoma mansoni growth factor receptor-bound protein 0.0042 0.0587 0.0492
Echinococcus multilocularis serine:threonine protein kinase PAK 3 0.0324 1 1
Echinococcus multilocularis growth factor receptor bound protein 2 0.0042 0.0587 0.0492
Echinococcus granulosus serine:threonine protein kinase PAK 3 0.0324 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0321 0.9903 0.9844
Schistosoma mansoni proto-oncogene tyrosine-protein kinase abl1 0.0042 0.0587 0.0492
Schistosoma mansoni serine/threonine protein kinase 0.0161 0.4574 0.4519
Schistosoma mansoni tyrosine kinase 0.0141 0.389 0.3828
Schistosoma mansoni protein kinase 0.0324 1 1
Trichomonas vaginalis STE family protein kinase 0.0324 1 1
Loa Loa (eye worm) STE/STE20/PAKB protein kinase 0.0138 0.379 0.3764
Trichomonas vaginalis STE family protein kinase 0.0324 1 1
Schistosoma mansoni hypothetical protein 0.0135 0.3693 0.3629
Echinococcus granulosus guanine nucleotide exchange factor VAV2 0.003 0.0185 0.0086
Brugia malayi WH1 domain containing protein 0.0135 0.3693 0.3629
Brugia malayi serine/threonine-protein kinase PAK 7 0.0138 0.379 0.3727
Onchocerca volvulus 0.0154 0.4345 1
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0125 0.336 0.3293
Schistosoma mansoni protein kinase 0.0324 1 1
Brugia malayi p21/Cdc42/Rac1-activated kinase 0.0189 0.5509 0.5464
Echinococcus multilocularis tyrosine protein kinase HCK 0.0104 0.2659 0.2585
Schistosoma mansoni tyrosine kinase 0.0145 0.4044 0.3984
Echinococcus granulosus 3'partial|serine:threonine protein kinase PAK 2 0.0135 0.3693 0.3629
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0145 0.4044 0.3984
Echinococcus granulosus growth factor receptor bound protein 2 0.0042 0.0587 0.0492
Entamoeba histolytica protein kinase, putative 0.0104 0.2659 0.2659
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0145 0.4044 0.3984
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0145 0.4044 0.3984
Giardia lamblia Kinase, STE STE20 0.0324 1 0.5
Echinococcus granulosus tyrosine protein kinase Src42A 0.0119 0.3163 0.3094
Schistosoma mansoni tyrosine kinase 0.0048 0.0784 0.0691
Echinococcus granulosus tyrosine protein kinase Fyn 0.0145 0.4044 0.3984
Schistosoma mansoni hypothetical protein 0.0135 0.3693 0.3629
Echinococcus granulosus serine:threonine protein kinase PAK 3 0.0324 1 1
Loa Loa (eye worm) hypothetical protein 0.0163 0.4627 0.4618
Schistosoma mansoni serine/threonine protein kinase 0.0189 0.5509 0.5464
Echinococcus multilocularis tyrosine protein kinase Blk 0.0125 0.336 0.3293
Echinococcus granulosus NCK adaptor protein 0.0042 0.0587 0.0492
Echinococcus granulosus tyrosine protein kinase HCK 0.0104 0.2659 0.2585
Loa Loa (eye worm) TK protein kinase 0.0104 0.2659 0.261
Echinococcus granulosus PAK box P21 Rho binding 0.0135 0.3693 0.3629
Trypanosoma cruzi p21-activated kinase 3, putative 0.0189 0.5509 0.5
Schistosoma mansoni tyrosine kinase 0.0145 0.4044 0.3984
Echinococcus granulosus tyrosine protein kinase Src64B 0.0145 0.4044 0.3984
Echinococcus granulosus tyrosine kinase 0.0125 0.336 0.3293
Loa Loa (eye worm) hypothetical protein 0.0154 0.4345 0.4331
Brugia malayi protein-tyrosine kinase 0.0125 0.336 0.3293
Schistosoma mansoni growth factor receptor-bound protein 0.0042 0.0587 0.0492
Schistosoma mansoni chimerin-related rho-gtpase-activating protein 0.003 0.0185 0.0086
Entamoeba histolytica hypothetical protein 0.0135 0.3693 0.3693
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0145 0.4044 0.3984
Brugia malayi SRC-1 0.0145 0.4044 0.3984
Echinococcus multilocularis N chimaerin 0.003 0.0185 0.0086
Echinococcus granulosus tyrosine protein kinase Fyn 0.0145 0.4044 0.3984
Loa Loa (eye worm) hypothetical protein 0.0321 0.9903 1
Echinococcus granulosus c src tyrosine kinase 0.0048 0.0784 0.0691
Brugia malayi Tyrosine-protein kinase abl-1 0.0048 0.0784 0.0691
Loa Loa (eye worm) STE/STE20/PAKA protein kinase 0.0189 0.5509 0.5518
Entamoeba histolytica p21-activated kinase 0.0324 1 1
Echinococcus multilocularis tyrosine protein kinase Abl 0.0048 0.0784 0.0691
Echinococcus granulosus tyrosine protein kinase Src42A 0.0145 0.4044 0.3984

Activities

Activity type Activity value Assay description Source Reference
CC50 (ADMET) = 174 uM Cytotoxicity against human HeLa cells expressing CD4, CCR5 after 3 days ChEMBL. 23200254

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

No literature references available for this target.

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