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

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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