Detailed information for compound 1832251

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 544.042 | Formula: C25H22ClN3O5S2
  • H donors: 1 H acceptors: 5 LogP: 5.63 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: COC(=O)c1ccc(c(c1)Cl)NC(=O)CSc1nc2c(n1S(=O)(=O)c1cc(C)cc(c1)C)cccc2
  • InChi: 1S/C25H22ClN3O5S2/c1-15-10-16(2)12-18(11-15)36(32,33)29-22-7-5-4-6-21(22)28-25(29)35-14-23(30)27-20-9-8-17(13-19(20)26)24(31)34-3/h4-13H,14H2,1-3H3,(H,27,30)
  • InChiKey: UEYUCLRKJGKXCY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

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
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0024 0.035 0.0446
Brugia malayi RNA, U transporter 1 0.0084 0.2339 0.3419
Schistosoma mansoni importin beta-1 0.003 0.0535 0.0347
Trichomonas vaginalis CAMK family protein kinase 0.011 0.3207 0.4087
Trypanosoma cruzi polo-like protein kinase, putative 0.011 0.3207 1
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0022 0.0277 0.0863
Trypanosoma cruzi importin beta-1 subunit, putative 0.0024 0.035 0.1091
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0022 0.0277 0.0404
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0032 0.0601 0.0415
Echinococcus multilocularis neutral alpha glucosidase AB 0.0036 0.0747 0.0563
Plasmodium falciparum GTP-binding nuclear protein RAN/TC4 0.0022 0.0277 0.2408
Plasmodium falciparum importin beta, putative 0.003 0.0535 1
Plasmodium vivax ataxin-2 like protein, putative 0.0028 0.0498 0.7458
Entamoeba histolytica hypothetical protein 0.0024 0.035 0.1091
Echinococcus multilocularis lysosomal alpha glucosidase 0.0162 0.4921 0.482
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0036 0.0747 0.0952
Trichomonas vaginalis alpha-glucosidase, putative 0.0036 0.0747 0.0952
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0036 0.0747 0.0747
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0032 0.0601 0.0415
Trichomonas vaginalis set domain proteins, putative 0.025 0.7847 1
Trichomonas vaginalis CAMK family protein kinase 0.011 0.3207 0.4087
Toxoplasma gondii HEAT repeat-containing protein 0.003 0.0535 0.616
Echinococcus granulosus lysosomal alpha glucosidase 0.0162 0.4921 0.482
Trichomonas vaginalis CAMK family protein kinase 0.011 0.3207 0.4087
Trichomonas vaginalis ran, putative 0.0022 0.0277 0.0353
Schistosoma mansoni alpha-glucosidase 0.0139 0.4174 0.4058
Onchocerca volvulus Serine\/threonine kinase homolog 0.011 0.3207 0.4087
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.011 0.3207 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0036 0.0747 0.0952
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.011 0.3207 0.3072
Onchocerca volvulus 0.0032 0.0601 0.0766
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0162 0.4921 0.4921
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.022 0.6841 0.6841
Loa Loa (eye worm) hypothetical protein 0.003 0.0535 0.0535
Trypanosoma brucei importin beta-1 subunit, putative 0.003 0.0535 0.1668
Plasmodium vivax SET domain protein, putative 0.0032 0.0601 1
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0036 0.0747 0.2329
Trichomonas vaginalis maltase-glucoamylase, putative 0.0036 0.0747 0.0952
Echinococcus granulosus GTP binding nuclear protein Ran 0.0022 0.0277 0.0084
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0024 0.035 0.0446
Trypanosoma brucei importin beta-1 subunit, putative 0.003 0.0535 0.1668
Trypanosoma cruzi polo-like protein kinase, putative 0.011 0.3207 1
Trichomonas vaginalis CAMK family protein kinase 0.011 0.3207 0.4087
Loa Loa (eye worm) hypothetical protein 0.0028 0.0498 0.0498
Trichomonas vaginalis ap endonuclease, putative 0.0019 0.0195 0.0248
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.011 0.3207 0.3207
Plasmodium vivax GTP-binding nuclear protein RAN/TC4, putative 0.0022 0.0277 0.2015
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0036 0.0747 0.2329
Trichomonas vaginalis CAMK family protein kinase 0.011 0.3207 0.4087
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0019 0.0195 0.0607
Trypanosoma brucei glucosidase, putative 0.0036 0.0747 0.2329
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0.0195 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0747 0.2329
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0032 0.0601 0.7364
Trypanosoma cruzi PAB1-binding protein , putative 0.0028 0.0498 0.1553
Leishmania major hypothetical protein, conserved 0.0028 0.0498 0.1553
Brugia malayi Pre-SET motif family protein 0.0032 0.0601 0.0879
Brugia malayi hypothetical protein 0.0028 0.0498 0.0728
Giardia lamblia Kinase, PLK 0.011 0.3207 1
Trypanosoma brucei polo-like protein kinase 0.011 0.3207 1
Schistosoma mansoni kinase 0.0056 0.1412 0.1241
Brugia malayi hypothetical protein 0.0018 0.0164 0.024
Trichomonas vaginalis CAMK family protein kinase 0.011 0.3207 0.4087
Trichomonas vaginalis alpha-glucosidase, putative 0.0036 0.0747 0.0952
Trichomonas vaginalis CAMK family protein kinase 0.011 0.3207 0.4087
Echinococcus multilocularis lysosomal alpha glucosidase 0.0162 0.4921 0.482
Schistosoma mansoni alpha glucosidase 0.0036 0.0747 0.0563
Schistosoma mansoni ran 0.0022 0.0277 0.0084
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0032 0.0601 0.0415
Plasmodium vivax importin-beta 2, putative 0.003 0.0535 0.8365
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0032 0.0601 0.0415
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0747 0.2329
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0019 0.0195 0.0607
Brugia malayi Glycosyl hydrolases family 31 protein 0.0162 0.4921 0.7194
Toxoplasma gondii GTP-binding nuclear protein ran/tc4 0.0022 0.0277 0.1484
Trichomonas vaginalis importin beta-1, putative 0.0024 0.035 0.0446
Echinococcus granulosus serine:threonine protein kinase PLK1 0.011 0.3207 0.3072
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0019 0.0195 0.5
Brugia malayi Pre-SET motif family protein 0.022 0.6841 1
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0036 0.0747 1
Schistosoma mansoni alpha-glucosidase 0.0139 0.4174 0.4058
Plasmodium falciparum ataxin-2 like protein, putative 0.0028 0.0498 0.8915
Trichomonas vaginalis CAMK family protein kinase 0.0055 0.1364 0.1738
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0019 0.0195 0.0607
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0022 0.0277 0.0084
Trypanosoma brucei GTP-binding nuclear protein rtb2, putative 0.0022 0.0277 0.0863
Entamoeba histolytica serine/threonine protein kinase, putative 0.011 0.3207 1
Echinococcus granulosus histone lysine methyltransferase setb 0.0032 0.0601 0.0415
Echinococcus granulosus neutral alpha glucosidase AB 0.0036 0.0747 0.0563
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.003 0.0563 0.0376
Toxoplasma gondii LsmAD domain-containing protein 0.0028 0.0498 0.5492
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0022 0.0277 0.0277
Trypanosoma brucei PAB1-binding protein , putative 0.0028 0.0498 0.1553
Echinococcus multilocularis importin subunit beta 1 0.003 0.0535 0.0347
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0036 0.0747 0.0952
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0032 0.0601 0.0415
Schistosoma mansoni serine/threonine protein kinase 0.011 0.3207 0.3072
Brugia malayi Glycosyl hydrolases family 31 protein 0.0036 0.0747 0.1092
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0032 0.0601 0.0415
Trichomonas vaginalis sucrase-isomaltase, putative 0.0036 0.0747 0.0952
Onchocerca volvulus 0.025 0.7847 1
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0019 0.0195 0.0195
Trichomonas vaginalis ap endonuclease, putative 0.0019 0.0195 0.0248
Leishmania major GTP-binding protein, putative 0.0022 0.0277 0.0863
Trypanosoma cruzi PAB1-binding protein , putative 0.0028 0.0498 0.1553
Leishmania major importin beta-1 subunit, putative 0.0024 0.035 0.1091
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0019 0.0195 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0055 0.1364 0.1738
Leishmania major alpha glucosidase II subunit, putative 0.0036 0.0747 0.2329
Entamoeba histolytica Ran family GTPase 0.0022 0.0277 0.0863
Trichomonas vaginalis alpha-glucosidase, putative 0.0036 0.0747 0.0952
Brugia malayi Importin beta-1 subunit 0.003 0.0535 0.0782
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0019 0.0195 0.0607
Loa Loa (eye worm) hypothetical protein 0.0032 0.0601 0.0601
Plasmodium falciparum ataxin-2 like protein, putative 0.0028 0.0498 0.8915
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0.0195 0.5
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0022 0.0277 0.0863
Brugia malayi serine/threonine-protein kinase plk-2 0.011 0.3207 0.4688
Echinococcus granulosus importin subunit beta 1 0.003 0.0535 0.0347
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0022 0.0277 0.0272
Brugia malayi exodeoxyribonuclease III family protein 0.0019 0.0195 0.0285
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0019 0.0195 0.0607
Schistosoma mansoni ran 0.0022 0.0277 0.0084
Trichomonas vaginalis alpha-glucosidase, putative 0.0036 0.0747 0.0952
Onchocerca volvulus 0.0094 0.2659 0.3389

Activities

Activity type Activity value Assay description Source Reference
CC50 (ADMET) = 144.99 uM Cytotoxicity against human MT4 cells assessed as cell viability ChEMBL. 24457088

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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