Detailed information for compound 224167

Basic information

Technical information
  • TDR Targets ID: 224167
  • Name: 4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino] -N,N-bis(2-hydroxyethyl)benzenesulfonamide
  • MW: 482.506 | Formula: C24H22N2O7S
  • H donors: 4 H acceptors: 7 LogP: 2.94 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCN(S(=O)(=O)c1ccc(cc1)Nc1ccc(c2c1C(=O)c1ccccc1C2=O)O)CCO
  • InChi: 1S/C24H22N2O7S/c27-13-11-26(12-14-28)34(32,33)16-7-5-15(6-8-16)25-19-9-10-20(29)22-21(19)23(30)17-3-1-2-4-18(17)24(22)31/h1-10,25,27-29H,11-14H2
  • InChiKey: RWRVDPVYYPGYQI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-[(4-hydroxy-9,10-dioxo-1-anthryl)amino]-N,N-bis(2-hydroxyethyl)benzenesulfonamide
  • 4-[(4-hydroxy-9,10-dioxo-anthracen-1-yl)amino]-N,N-bis(2-hydroxyethyl)benzenesulfonamide
  • 4-[(4-hydroxy-9,10-diketo-1-anthryl)amino]-N,N-bis(2-hydroxyethyl)benzenesulfonamide
  • AIDS014810
  • NSC115290
  • AIDS-014810
  • 4-[(4-Hydroxy-9,10-dioxo-9,10-dihydroanthracen-1-yl)amino]-N,N-bis(2-hydroxyethyl)benzenesulfonamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens protein kinase C, alpha Starlite/ChEMBL References
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
Echinococcus multilocularis Protein kinase C, brain isozyme Get druggable targets OG5_129482 All targets in OG5_129482
Schistosoma japonicum Protein kinase C alpha type, putative Get druggable targets OG5_129482 All targets in OG5_129482
Echinococcus granulosus protein kinase C gamma type Get druggable targets OG5_129482 All targets in OG5_129482
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_129482 All targets in OG5_129482
Schistosoma japonicum Protein kinase C gamma type, putative Get druggable targets OG5_129482 All targets in OG5_129482
Trypanosoma congolense RNA helicase, putative Get druggable targets OG5_139608 All targets in OG5_139608
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129482 All targets in OG5_129482
Echinococcus multilocularis serine threonine protein kinase Get druggable targets OG5_129482 All targets in OG5_129482
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_129482 All targets in OG5_129482
Echinococcus multilocularis RNA directed DNA polymerase Get druggable targets OG5_129482 All targets in OG5_129482
Plasmodium yoelii integrase-related Get druggable targets OG5_139608 All targets in OG5_139608
Schistosoma japonicum Protein kinase C alpha type, putative Get druggable targets OG5_129482 All targets in OG5_129482
Schistosoma japonicum Calcium-dependent protein kinase C, putative Get druggable targets OG5_129482 All targets in OG5_129482
Echinococcus multilocularis telomerase reverse transcriptase subunit Get druggable targets OG5_129482 All targets in OG5_129482
Schistosoma japonicum IPR000477,RNA-directed DNA polymerase (Reverse transcriptase),domain-containing Get druggable targets OG5_129482 All targets in OG5_129482
Loa Loa (eye worm) AGC/PKC/ALPHA protein kinase Get druggable targets OG5_129482 All targets in OG5_129482
Candida albicans protein kinase C similar to S. cerevisiae PKC1 (YBL105C) Get druggable targets OG5_129482 All targets in OG5_129482
Echinococcus granulosus Protein kinase C brain isozyme Get druggable targets OG5_129482 All targets in OG5_129482
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129482 All targets in OG5_129482
Candida albicans protein kinase C similar to S. cerevisiae PKC1 (YBL105C) Get druggable targets OG5_129482 All targets in OG5_129482
Trypanosoma brucei RNA helicase, putative Get druggable targets OG5_139608 All targets in OG5_139608
Brugia malayi Protein kinase c protein 2 Get druggable targets OG5_129482 All targets in OG5_129482
Schistosoma mansoni hypothetical protein Get druggable targets OG5_139608 All targets in OG5_139608
Echinococcus granulosus RNA directed DNA polymerase Get druggable targets OG5_129482 All targets in OG5_129482
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 protein kinase c epsilon type 0.0019 0.0889 0.1782
Echinococcus granulosus 1 acyl sn glycerol 3 phosphate acyltransferase 0.0031 0.1906 0.3821
Echinococcus multilocularis protein kinase c iota type 0.0018 0.0758 0.152
Loa Loa (eye worm) hypothetical protein 0.0055 0.3968 1
Loa Loa (eye worm) hypothetical protein 0.003 0.1796 0.4527
Trichomonas vaginalis AGC family protein kinase 0.001 0.013 1
Brugia malayi protein kinase C II. 0.0019 0.0889 0.1903
Echinococcus granulosus ribosomal protein s6 kinase beta 1 0.001 0.013 0.026
Loa Loa (eye worm) hypothetical protein 0.0031 0.1906 0.4803
Schistosoma mansoni serine/threonine protein kinase 0.0067 0.4987 0.4987
Mycobacterium ulcerans 1-acylglycerol-3-phosphate O-acyltransferase 0.0031 0.1906 0.5
Echinococcus multilocularis RNA directed DNA polymerase 0.0048 0.334 0.6697
Toxoplasma gondii acyltransferase domain-containing protein 0.0031 0.1906 1
Echinococcus granulosus protein kinase c iota type 0.0018 0.0758 0.152
Echinococcus multilocularis ribosomal protein S6 kinase alpha 3 0.001 0.013 0.026
Brugia malayi Protein kinase c protein 2 0.0057 0.4118 1
Echinococcus granulosus Msx-like 0.003 0.1796 0.3602
Echinococcus granulosus NDR protein kinase 0.001 0.013 0.026
Entamoeba histolytica protein kinase, putative 0.001 0.013 0.5
Loa Loa (eye worm) hypothetical protein 0.001 0.013 0.0327
Echinococcus granulosus Phospholipid glycerol acyltransferase 0.0031 0.1906 0.3821
Mycobacterium ulcerans bifunctional transmembrane phospholipid biosynthesis enzyme PlsC 0.0031 0.1906 0.5
Echinococcus multilocularis serine:threonine protein kinase 38 0.001 0.013 0.026
Chlamydia trachomatis glycerol-3-phosphate acyltransferase 0.0031 0.1906 0.5
Schistosoma mansoni serine/threonine protein kinase 0.001 0.013 0.013
Echinococcus granulosus serine:threonine protein kinase N2 0.001 0.013 0.026
Loa Loa (eye worm) acyltransferase 0.0031 0.1906 0.4803
Schistosoma mansoni 1-acyl-sn-glycerol-3-phosphate o-acyltransferase 0.0031 0.1906 0.1906
Trichomonas vaginalis AGC family protein kinase 0.001 0.013 1
Schistosoma mansoni atypical protein kinase C 0.0018 0.0758 0.0758
Trichomonas vaginalis AGC family protein kinase 0.001 0.013 1
Entamoeba histolytica protein kinase, putative 0.001 0.013 0.5
Echinococcus multilocularis telomerase reverse transcriptase subunit 0.0048 0.334 0.6697
Trichomonas vaginalis AGC family protein kinase 0.001 0.013 1
Trichomonas vaginalis AGC family protein kinase 0.001 0.013 1
Schistosoma mansoni serine/threonine protein kinase 0.001 0.013 0.013
Loa Loa (eye worm) AGC/DMPK/GEK protein kinase 0.001 0.013 0.0327
Trypanosoma brucei RNA helicase, putative 0.0125 1 1
Echinococcus multilocularis ribosomal protein s6 kinase beta 1 0.001 0.013 0.026
Loa Loa (eye worm) AGC/PKN protein kinase 0.001 0.013 0.0327
Echinococcus granulosus protein kinase C gamma type 0.0059 0.4359 0.874
Trichomonas vaginalis AGC family protein kinase 0.001 0.013 1
Trypanosoma brucei 1-acyl-sn-glycerol-3-phosphate acyltransferase, putative 0.0031 0.1906 0.1799
Echinococcus granulosus ribosomal protein S6 kinase alpha 3 0.001 0.013 0.026
Loa Loa (eye worm) AGC/RSK/MSK protein kinase 0.001 0.013 0.0327
Loa Loa (eye worm) hypothetical protein 0.0031 0.1906 0.4803
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.001 0.013 0.0327
Schistosoma mansoni serine/threonine protein kinase 0.001 0.013 0.013
Brugia malayi Acyltransferase family protein 0.0031 0.1906 0.4453
Plasmodium vivax 1-acyl-sn-glycerol-3-phosphate acyltransferase, putative 0.0031 0.1906 0.5
Plasmodium falciparum 1-acyl-sn-glycerol-3-phosphate acyltransferase, putative 0.0031 0.1906 0.5
Echinococcus granulosus RNA directed DNA polymerase 0.0048 0.334 0.6697
Schistosoma mansoni serine/threonine protein kinase 0.001 0.013 0.013
Schistosoma mansoni transcription factor 0.003 0.1796 0.1796
Trichomonas vaginalis AGC family protein kinase 0.001 0.013 1
Trichomonas vaginalis AGC family protein kinase 0.001 0.013 1
Trichomonas vaginalis AGC family protein kinase 0.001 0.013 1
Echinococcus multilocularis protein kinase c epsilon type 0.0019 0.0889 0.1782
Mycobacterium leprae POSSIBLE TRANSMEMBRANE PHOSPHOLIPID BIOSYNTHESIS BIFUNCTIONAL ENZYME PLSC: PUTATIVE L-3-PHOSPHOSERINE PHOSPHATASE (O-PHOSPHOSERI 0.0031 0.1906 0.5
Echinococcus granulosus Ribosomal protein S6 kinase beta 2 0.001 0.013 0.026
Echinococcus granulosus 1 acyl sn glycerol 3 phosphate acyltransferase 0.0031 0.1906 0.3821
Loa Loa (eye worm) hypothetical protein 0.0048 0.334 0.8417
Schistosoma mansoni serine/threonine protein kinase 0.0067 0.4987 0.4987
Echinococcus granulosus Protein kinase C brain isozyme 0.0067 0.4987 1
Mycobacterium tuberculosis 1-acylglycerol-3-phosphate O-acyltransferase 0.0031 0.1906 1
Echinococcus multilocularis Ribosomal protein S6 kinase beta 2 0.001 0.013 0.026
Wolbachia endosymbiont of Brugia malayi 1-acyl-sn-glycerol-3-phosphate acyltransferase 0.0031 0.1906 0.5
Entamoeba histolytica protein kinase, putative 0.001 0.013 0.5
Echinococcus multilocularis Phospholipid glycerol acyltransferase 0.0031 0.1906 0.3821
Echinococcus multilocularis Protein kinase C, brain isozyme 0.0067 0.4987 1
Toxoplasma gondii acyltransferase domain-containing protein 0.0031 0.1906 1
Schistosoma mansoni serine/threonine protein kinase 0.0019 0.0889 0.0889
Treponema pallidum lysophosphatidic acid acyltransferase 0.0031 0.1906 0.5
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.0019 0.0889 0.2239
Echinococcus multilocularis serine:threonine protein kinase N2 0.001 0.013 0.026
Loa Loa (eye worm) AGC/AKT protein kinase 0.001 0.013 0.0327
Echinococcus multilocularis 1 acyl sn glycerol 3 phosphate acyltransferase 0.0031 0.1906 0.3821
Trichomonas vaginalis AGC family protein kinase 0.001 0.013 1
Trypanosoma cruzi 1-acyl-sn-glycerol-3-phosphate acyltransferase, putative 0.0031 0.1906 0.5
Loa Loa (eye worm) AGC/RSK/RSK protein kinase 0.001 0.013 0.0327
Loa Loa (eye worm) AGC/PKC/ALPHA protein kinase 0.0049 0.3489 0.8794
Loa Loa (eye worm) AGC/NDR protein kinase 0.001 0.013 0.0327
Leishmania major 1-acyl-sn-glycerol-3-phosphateacyltransferase-like protein, putative 0.0031 0.1906 0.5
Entamoeba histolytica protein kinase, putative 0.001 0.013 0.5
Schistosoma mansoni serine/threonine kinase 0.001 0.013 0.013
Trichomonas vaginalis AGC family protein kinase 0.001 0.013 1
Echinococcus multilocularis homeobox 0.003 0.1796 0.3602
Echinococcus multilocularis serine:threonine protein kinase N2 0.001 0.013 0.026
Onchocerca volvulus 0.0009 0 0.5
Echinococcus multilocularis 1 acyl sn glycerol 3 phosphate acyltransferase 0.0031 0.1906 0.3821
Echinococcus multilocularis serine threonine protein kinase 0.0059 0.4359 0.874

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 5.3 Inhibitory activity of the compound against 3' processing by HIV integrase ChEMBL. 14711310
IC50 (binding) = 5 uM Inhibitory concentration against HIV-1 integrase ChEMBL. 9083480
IC50 (binding) = 5 uM Inhibitory concentration against HIV-1 integrase ChEMBL. 9083480
Ki (binding) = 7.8 uM Binding affinity of the compound with protein kinase C (PK-C) alpha bound to labeled [20-3H]-PDBU at a conc of 30 ug/mL ChEMBL. 7799398
Ki (binding) = 7.8 uM Binding affinity of the compound with protein kinase C (PK-C) alpha bound to labeled [20-3H]-PDBU at a conc of 30 ug/mL ChEMBL. 7799398
Log IC50 (binding) = 5.3 Inhibitory activity of the compound against 3' processing by HIV integrase ChEMBL. 14711310

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

3 literature references were collected for this gene.

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