Detailed information for compound 1141186

Basic information

Technical information
  • TDR Targets ID: 1141186
  • Name: 1,4-diamino-2,3-bis[(4-ethylphenyl)sulfanyl]a nthracene-9,10-dione
  • MW: 510.67 | Formula: C30H26N2O2S2
  • H donors: 2 H acceptors: 2 LogP: 8.34 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCc1ccc(cc1)Sc1c(Sc2ccc(cc2)CC)c(N)c2c(c1N)C(=O)c1c(C2=O)cccc1
  • InChi: 1S/C30H26N2O2S2/c1-3-17-9-13-19(14-10-17)35-29-25(31)23-24(28(34)22-8-6-5-7-21(22)27(23)33)26(32)30(29)36-20-15-11-18(4-2)12-16-20/h5-16H,3-4,31-32H2,1-2H3
  • InChiKey: UTMHRKRLUQQDSG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1,4-diamino-2,3-bis[(4-ethylphenyl)thio]anthracene-9,10-dione
  • 1,4-diamino-2,3-bis[(4-ethylphenyl)thio]-9,10-anthraquinone
  • ZINC06197627
  • 1,4-Diamino-2,3-bis-(4-ethyl-phenylsulfanyl)-anthraquinone
  • BAS 01121601
  • ChemDiv1_000521
  • AG-205/12084145
  • A1978/0083217

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
Loa Loa (eye worm) hypothetical protein 0.0538 0.432 1
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0538 0.432 0.6803
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0104 0.0573 1
Brugia malayi E1-E2 ATPase family protein 0.0061 0.0202 0.0953
Loa Loa (eye worm) hypothetical protein 0.017 0.1142 0.2644
Entamoeba histolytica plasma membrane calcium ion-transporting ATPase, putative 0.0053 0.0127 0.1575
Trypanosoma brucei calcium motive p-type ATPase, putative 0.0104 0.0573 1
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0095 0.049 0.8167
Plasmodium falciparum non-SERCA-type Ca2+ -transporting P-ATPase 0.0104 0.0573 0.5
Trypanosoma brucei calcium-translocating P-type ATPase 0.0104 0.0573 1
Trichomonas vaginalis cation-transporting ATPase fungi, putative 0.0095 0.049 0.8167
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0057 0.0163 0.0378
Mycobacterium leprae Isocitrate lyase 0.056 0.4513 0.3443
Entamoeba histolytica plasma membrane calcium ion-transporting ATPase, putative 0.0061 0.0202 0.2984
Loa Loa (eye worm) hypothetical protein 0.0095 0.049 0.1134
Trypanosoma cruzi P-type H+-ATPase, putative 0.0052 0.0118 0.1409
Loa Loa (eye worm) sodium/potassium-transporting ATPase subunit alpha 0.0236 0.1716 0.3971
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0104 0.0573 1
Echinococcus multilocularis calcium transporting atpase 0.0104 0.0573 0.0585
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0538 0.432 0.6803
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0095 0.049 0.8167
Echinococcus granulosus Ca2 transporting ATPase plasma membrane 0.0104 0.0573 0.0585
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0095 0.049 0.8167
Trypanosoma cruzi plasma membrane Ca2+ ATPase 0.0095 0.049 0.8425
Schistosoma mansoni microtubule-associated protein tau 0.0761 0.6247 1
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.0538 0.432 0.6912
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0538 0.432 0.6803
Echinococcus multilocularis nervana 2 0.0445 0.3517 0.5469
Trichomonas vaginalis cation-transporting ATPase, putative 0.0095 0.049 0.8167
Loa Loa (eye worm) transcription factor SMAD2 0.0131 0.0804 0.186
Trypanosoma cruzi P-type H+-ATPase, putative 0.0052 0.0118 0.1409
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0057 0.0163 0.0763
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0139 0.0872 0.108
Entamoeba histolytica Plasma membrane calcium-transporting ATPase, putative 0.0095 0.049 0.8425
Brugia malayi Probable calcium-transporting ATPase KIAA0703 0.0066 0.0246 0.1168
Loa Loa (eye worm) calcium ATPase 0.0053 0.0127 0.0295
Schistosoma mansoni plasma membrane calcium-transporting atpase 0.0104 0.0573 0.0907
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.0538 0.432 0.6912
Loa Loa (eye worm) MH2 domain-containing protein 0.0131 0.0804 0.186
Trypanosoma cruzi plasma membrane Ca2+ ATPase 0.0095 0.049 0.8425
Schistosoma mansoni na+/k+ atpase alpha subunit 0.0274 0.2044 0.3263
Schistosoma mansoni ATPase 0.0095 0.049 0.0773
Echinococcus granulosus sarco:endoplasmic reticulum calcium ATPase 0.0095 0.049 0.0447
Loa Loa (eye worm) hypothetical protein 0.0274 0.2044 0.473
Echinococcus granulosus nervana 2 0.0445 0.3517 0.5469
Echinococcus multilocularis sodium:potassium transporting ATPase subunit 0.0538 0.432 0.6803
Loa Loa (eye worm) sodium potassium adenosine triphosphatase 0.0052 0.0118 0.0274
Echinococcus granulosus sodium:potassium transporting ATPase subunit 0.0538 0.432 0.6803
Toxoplasma gondii sarco/endoplasmic reticulum Ca2+-ATPase 0.0104 0.0573 1
Plasmodium vivax calcium-transporting ATPase, putative 0.0104 0.0573 0.5
Loa Loa (eye worm) hypothetical protein 0.0213 0.1514 0.3504
Echinococcus multilocularis nervana 2 0.0538 0.432 0.6803
Echinococcus multilocularis plasma membrane calcium transporting ATPase 0.0104 0.0573 0.0585
Trypanosoma cruzi calcium-translocating P-type ATPase, putative 0.0052 0.0118 0.1409
Mycobacterium tuberculosis Probable isocitrate lyase AceAa [first part] (isocitrase) (isocitratase) (Icl) 0.1195 1 1
Brugia malayi MH2 domain containing protein 0.0131 0.0804 0.3909
Trypanosoma brucei vacuolar-type Ca2+-ATPase, putative 0.0095 0.049 0.8167
Echinococcus granulosus calcium transporting ATPase type 2C member 0.0104 0.0573 0.0585
Trypanosoma brucei vacuolar-type Ca2+-ATPase 2 0.0095 0.049 0.8167
Mycobacterium tuberculosis Probable isocitrate lyase AceAb [second part] (isocitrase) (isocitratase) (Icl) 0.1195 1 1
Mycobacterium ulcerans metal cation transporter p-type ATPase a 0.0265 0.196 0.1827
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0095 0.049 0.8167
Echinococcus multilocularis thyroid hormone receptor alpha 0.015 0.0968 0.124
Echinococcus granulosus microtubule associated protein 2 0.0761 0.6247 1
Loa Loa (eye worm) calcium-transporting ATPase sarcoplasmic/endoplasmic reticulum type 0.0066 0.0246 0.0569
Trichomonas vaginalis cation-transporting ATPase, putative 0.0095 0.049 0.8167
Brugia malayi haloacid dehalogenase-like hydrolase family protein 0.0053 0.0127 0.0587
Echinococcus multilocularis Ca2+ transporting ATPase plasma membrane 0.0104 0.0573 0.0585
Brugia malayi calcium ATPase 0.0052 0.0118 0.0543
Brugia malayi Sodium/potassium-transporting ATPase alpha-3 chain, putative 0.0052 0.0118 0.0543
Trypanosoma brucei calcium-transporting ATPase, putative 0.0066 0.0246 0.2797
Brugia malayi Calcium-transporting ATPase sarcoplasmic/endoplasmic reticulum type 0.0104 0.0573 0.2778
Toxoplasma gondii calcium-translocating P-type ATPase, PMCA-type protein 0.0095 0.049 0.8167
Brugia malayi Membrane calcium atpase protein 3 0.0104 0.0573 0.2778
Brugia malayi Calcitonin receptor-like protein seb-1 0.0057 0.0163 0.0763
Trypanosoma cruzi P-type H+-ATPase, putative 0.0052 0.0118 0.1409
Leishmania major P-type ATPase, putative 0.0104 0.0573 1
Echinococcus multilocularis nervana 2 0.0538 0.432 0.6803
Schistosoma mansoni sodium / potassium ATPase beta chain 0.0445 0.3517 0.5624
Schistosoma mansoni plasma membrane calcium-transporting atpase 0.0104 0.0573 0.0907
Echinococcus multilocularis Tetracycline resistance leader peptide, TetL 0.0104 0.0573 0.0585
Plasmodium vivax P-type ATPase4, putative 0.0104 0.0573 0.5
Onchocerca volvulus 0.0445 0.3517 0.6596
Mycobacterium ulcerans isocitrate lyase Icl 0.1195 1 1
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0139 0.0872 0.108
Onchocerca volvulus 0.0538 0.432 1
Loa Loa (eye worm) hypothetical protein 0.0538 0.432 1
Trypanosoma brucei vacuolar-type Ca2+-ATPase 1 0.0095 0.049 0.8167
Trichomonas vaginalis cation-transporting ATPase, putative 0.0095 0.049 0.8167
Loa Loa (eye worm) hypothetical protein 0.0184 0.1261 0.2918
Trypanosoma cruzi calcium-transporting ATPase, putative 0.0066 0.0246 0.3812
Schistosoma mansoni Na+/K+ transporting ATPase subunit alpha 0.0274 0.2044 0.3263
Mycobacterium ulcerans isocitrate lyase AceAb 0.1195 1 1
Loa Loa (eye worm) Na,K-ATPase alpha subunit 0.0274 0.2044 0.473
Schistosoma mansoni calcium-transporting atpase sarcoplasmic/endoplasmic reticulum type (calcium pump) 0.0104 0.0573 0.0907
Loa Loa (eye worm) hypothetical protein 0.0052 0.0118 0.0274
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.0445 0.3517 0.5624
Schistosoma mansoni calcium-transporting atpase 2 (atpase 2) 0.0104 0.0573 0.0907
Echinococcus granulosus nervana 2 0.0445 0.3517 0.5469
Loa Loa (eye worm) E1-E2 ATPase 0.0052 0.0118 0.0274
Leishmania major vacuolar-type Ca2 -ATPase, putative 0.0095 0.049 0.8167
Giardia lamblia Potassium-transporting ATPase alpha chain 1 0.0274 0.2044 1
Echinococcus granulosus nervana 2 0.0538 0.432 0.6803
Leishmania major calcium-translocating P-type ATPase 0.0095 0.049 0.8167
Plasmodium falciparum calcium-transporting ATPase 0.0104 0.0573 0.5
Toxoplasma gondii P-type ATPase4, putative 0.0104 0.0573 1
Entamoeba histolytica calcium-transporting P-type ATPase, putative 0.0104 0.0573 1
Echinococcus granulosus plasma membrane calcium transporting ATPase 0.0104 0.0573 0.0585
Brugia malayi Na,K-ATPase alpha subunit 0.0274 0.2044 1
Toxoplasma gondii plasma membrane-type Ca(2+)-ATPase A1 PMCAA1 0.0104 0.0573 1
Echinococcus multilocularis Na+:K+ ATPase alpha subunit 0.0274 0.2044 0.3024
Schistosoma mansoni lipoxygenase 0.0063 0.0221 0.0341
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0445 0.3517 0.5469
Leishmania major calcium-transporting ATPase, putative 0.0104 0.0573 1
Echinococcus granulosus calcium transporting atpase 0.0104 0.0573 0.0585
Schistosoma mansoni thyroid hormone receptor 0.015 0.0968 0.1539
Entamoeba histolytica Plasma membrane calcium-transporting ATPase, putative 0.0095 0.049 0.8425
Echinococcus multilocularis sarco:endoplasmic reticulum calcium ATPase 0.0095 0.049 0.0447
Schistosoma mansoni transmemberane protein 0.0538 0.432 0.6912
Loa Loa (eye worm) hypothetical protein 0.0039 0.0008 0.0018
Brugia malayi Sodium/potassium-transporting ATPase alpha chain, putative 0.0236 0.1716 0.839
Echinococcus multilocularis calcium transporting ATPase type 2C member 0.0104 0.0573 0.0585
Trypanosoma cruzi plasma-membrane proton-efflux P-type ATPase, putative 0.0052 0.0118 0.1409
Mycobacterium tuberculosis Isocitrate lyase Icl (isocitrase) (isocitratase) 0.1195 1 1
Trypanosoma cruzi calcium motive p-type ATPase, putative 0.0104 0.0573 1
Loa Loa (eye worm) hypothetical protein 0.0066 0.0246 0.0569
Leishmania major calcium motive p-type ATPase, putative 0.0104 0.0573 1
Trypanosoma cruzi Calcium ATPase SERCA-like 0.0095 0.049 0.8425
Entamoeba histolytica Plasma membrane calcium-transporting ATPase, putative 0.0095 0.049 0.8425
Echinococcus multilocularis nervana 2 0.0445 0.3517 0.5469
Echinococcus multilocularis microtubule associated protein 2 0.0761 0.6247 1
Schistosoma mansoni hypothetical protein 0.0139 0.0872 0.1385
Brugia malayi calcium ATPase 0.0053 0.0127 0.0587
Schistosoma mansoni ATPase 0.0095 0.049 0.0773
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0538 0.432 0.6803
Schistosoma mansoni calcium-transporting atpase sarcoplasmic/endoplasmic reticulum type (calcium pump) 0.0104 0.0573 0.0907
Leishmania major vacuolar-type Ca2 -ATPase, putative 0.0095 0.049 0.8167
Trypanosoma cruzi calcium motive p-type ATPase, putative 0.0104 0.0573 1
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0445 0.3517 0.5469
Mycobacterium ulcerans metal cation-transporting p-type ATPase F, CtpF 0.0104 0.0573 0.0418
Echinococcus granulosus plasma membrane calcium transporting ATPase 2 0.0104 0.0573 0.0585
Echinococcus granulosus nervana 2 0.0538 0.432 0.6803
Echinococcus granulosus Na:K ATPase alpha subunit 0.0274 0.2044 0.3024
Loa Loa (eye worm) hypothetical protein 0.0057 0.0163 0.0378
Schistosoma mansoni thyroid hormone receptor 0.015 0.0968 0.1539

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 253 uM Inhibition of BACE1 after 2 hrs by FRET assay ChEMBL. 20378363

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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