Detailed information for compound 1600715

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 478.293 | Formula: C20H20BrN3O6
  • H donors: 4 H acceptors: 5 LogP: 4.23 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCNC(=O)c1noc(c1NC(=O)c1ccc(o1)Br)c1cc(C(C)C)c(cc1O)O
  • InChi: 1S/C20H20BrN3O6/c1-4-22-20(28)17-16(23-19(27)14-5-6-15(21)29-14)18(30-24-17)11-7-10(9(2)3)12(25)8-13(11)26/h5-9,25-26H,4H2,1-3H3,(H,22,28)(H,23,27)
  • InChiKey: QHBGODMNUWGYJV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens heat shock protein 90kDa alpha (cytosolic), class B member 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Neospora caninum HSP90-like protein, related Get druggable targets OG5_126623 All targets in OG5_126623
Babesia bovis hsp90 protein Get druggable targets OG5_126623 All targets in OG5_126623
Entamoeba histolytica heat shock protein 90, putative Get druggable targets OG5_126623 All targets in OG5_126623
Plasmodium vivax endoplasmin, putative Get druggable targets OG5_126623 All targets in OG5_126623
Echinococcus granulosus heat shock protein 90 Get druggable targets OG5_126623 All targets in OG5_126623
Giardia lamblia Grp94/Hsp90 Get druggable targets OG5_126623 All targets in OG5_126623
Mycobacterium tuberculosis Probable chaperone protein HtpG (heat shock protein) (HSP90 family protein) (high temperature protein G) Get druggable targets OG5_126623 All targets in OG5_126623
Echinococcus granulosus endoplasmin Get druggable targets OG5_126623 All targets in OG5_126623
Leishmania major heat shock protein 83-1 Get druggable targets OG5_126623 All targets in OG5_126623
Leishmania mexicana lipophosphoglycan biosynthetic protein, putative,heat shock protein 90, putative,glucose regulated protein 94, putative Get druggable targets OG5_126623 All targets in OG5_126623
Leishmania major lipophosphoglycan biosynthetic protein, putative,heat shock protein 90, putative,glucose regulated protein 94, putative Get druggable targets OG5_126623 All targets in OG5_126623
Leishmania donovani heat shock protein 90, putative Get druggable targets OG5_126623 All targets in OG5_126623
Leishmania major heat shock protein 83-1 Get druggable targets OG5_126623 All targets in OG5_126623
Schistosoma japonicum Heat shock protein HSP 90-beta, putative Get druggable targets OG5_126623 All targets in OG5_126623
Leishmania major heat shock protein 83-1 Get druggable targets OG5_126623 All targets in OG5_126623
Trypanosoma congolense heat shock protein 90, putative Get druggable targets OG5_126623 All targets in OG5_126623
Trypanosoma brucei gambiense Heat shock protein 83, putative Get druggable targets OG5_126623 All targets in OG5_126623
Leishmania braziliensis heat shock protein 83-1 Get druggable targets OG5_126623 All targets in OG5_126623
Candida albicans heat shock protein Get druggable targets OG5_126623 All targets in OG5_126623
Echinococcus granulosus heat shock protein Get druggable targets OG5_126623 All targets in OG5_126623
Leishmania infantum lipophosphoglycan biosynthetic protein, putative,heat shock protein 90, putative,glucose regulated protein 94, putative Get druggable targets OG5_126623 All targets in OG5_126623
Echinococcus granulosus heat shock protein 90 Get druggable targets OG5_126623 All targets in OG5_126623
Trypanosoma congolense Heat shock protein 83, putative Get druggable targets OG5_126623 All targets in OG5_126623
Trypanosoma brucei heat shock protein, putative Get druggable targets OG5_126623 All targets in OG5_126623
Mycobacterium ulcerans heat shock protein 90 Get druggable targets OG5_126623 All targets in OG5_126623
Schistosoma mansoni heat shock protein Get druggable targets OG5_126623 All targets in OG5_126623
Leishmania braziliensis heat shock protein 83-1 Get druggable targets OG5_126623 All targets in OG5_126623
Leishmania major heat shock protein 83-1 Get druggable targets OG5_126623 All targets in OG5_126623
Treponema pallidum heat shock protein 90 Get druggable targets OG5_126623 All targets in OG5_126623
Cryptosporidium parvum Hsp90 Get druggable targets OG5_126623 All targets in OG5_126623
Plasmodium yoelii heat shock 90 kDa protein homolog Get druggable targets OG5_126623 All targets in OG5_126623
Leishmania infantum heat shock protein 83-1 Get druggable targets OG5_126623 All targets in OG5_126623
Theileria parva heat shock protein 90 Get druggable targets OG5_126623 All targets in OG5_126623
Leishmania mexicana heat shock protein 83-1 Get druggable targets OG5_126623 All targets in OG5_126623
Leishmania infantum heat shock protein 83-1 Get druggable targets OG5_126623 All targets in OG5_126623
Leishmania infantum heat shock protein 83-1 Get druggable targets OG5_126623 All targets in OG5_126623
Toxoplasma gondii heat shock protein 90, putative Get druggable targets OG5_126623 All targets in OG5_126623
Leishmania braziliensis heat shock protein 83-1 Get druggable targets OG5_126623 All targets in OG5_126623
Trypanosoma brucei heat shock protein, putative Get druggable targets OG5_126623 All targets in OG5_126623
Trypanosoma cruzi heat shock protein 90, putative Get druggable targets OG5_126623 All targets in OG5_126623
Echinococcus multilocularis heat shock protein 90 Get druggable targets OG5_126623 All targets in OG5_126623
Trypanosoma cruzi heat shock protein 90, putative Get druggable targets OG5_126623 All targets in OG5_126623
Mycobacterium leprae PROBABLE CHAPERONE PROTEIN HTPG (HEAT SHOCK PROTEIN) (HSP90 FAMILY PROTEIN) (HIGH TEMPERATURE PROTEIN G) Get druggable targets OG5_126623 All targets in OG5_126623
Leishmania major heat shock protein 83-1 Get druggable targets OG5_126623 All targets in OG5_126623
Trypanosoma brucei gambiense heat shock protein 83,heat shock protein Get druggable targets OG5_126623 All targets in OG5_126623
Candida albicans hypothetical protein Get druggable targets OG5_126623 All targets in OG5_126623
Echinococcus multilocularis heat shock protein 90 Get druggable targets OG5_126623 All targets in OG5_126623
Leishmania major heat shock protein 83-1 Get druggable targets OG5_126623 All targets in OG5_126623
Candida albicans heat shock protein Get druggable targets OG5_126623 All targets in OG5_126623
Trypanosoma cruzi heat shock protein 90, putative Get druggable targets OG5_126623 All targets in OG5_126623
Leishmania mexicana heat shock protein 83-1 Get druggable targets OG5_126623 All targets in OG5_126623
Schistosoma japonicum Heat shock protein HSP 90-alpha, putative Get druggable targets OG5_126623 All targets in OG5_126623
Trypanosoma brucei heat shock protein, putative Get druggable targets OG5_126623 All targets in OG5_126623
Brugia malayi heat shock protein 90 Get druggable targets OG5_126623 All targets in OG5_126623
Leishmania major heat shock protein 83-1 Get druggable targets OG5_126623 All targets in OG5_126623
Plasmodium knowlesi heat shock protein 90, putative Get druggable targets OG5_126623 All targets in OG5_126623
Plasmodium vivax heat shock protein 86, putative Get druggable targets OG5_126623 All targets in OG5_126623
Trypanosoma cruzi Heat shock protein 83, putative Get druggable targets OG5_126623 All targets in OG5_126623
Plasmodium falciparum heat shock protein 90 Get druggable targets OG5_126623 All targets in OG5_126623
Trichomonas vaginalis heat shock protein, putative Get druggable targets OG5_126623 All targets in OG5_126623
Neospora caninum HSP90, related Get druggable targets OG5_126623 All targets in OG5_126623
Leishmania major heat shock protein 83-1 Get druggable targets OG5_126623 All targets in OG5_126623
Echinococcus multilocularis heat shock protein Get druggable targets OG5_126623 All targets in OG5_126623
Plasmodium yoelii heat shock protein 90 Get druggable targets OG5_126623 All targets in OG5_126623
Plasmodium berghei heat shock protein 90, putative Get druggable targets OG5_126623 All targets in OG5_126623
Leishmania major heat shock protein 83-1 Get druggable targets OG5_126623 All targets in OG5_126623
Leishmania donovani heat shock protein 83-1 Get druggable targets OG5_126623 All targets in OG5_126623
Trypanosoma brucei heat shock protein, putative Get druggable targets OG5_126623 All targets in OG5_126623
Echinococcus multilocularis endoplasmin Get druggable targets OG5_126623 All targets in OG5_126623
Brugia malayi Endoplasmin precursor Get druggable targets OG5_126623 All targets in OG5_126623
Leishmania major heat shock protein 83-1 Get druggable targets OG5_126623 All targets in OG5_126623
Trypanosoma cruzi heat shock protein 85, putative Get druggable targets OG5_126623 All targets in OG5_126623
Echinococcus granulosus heat shock protein heat shock protein 90 alpha Get druggable targets OG5_126623 All targets in OG5_126623
Giardia lamblia Heat shock protein HSP 90-alpha Get druggable targets OG5_126623 All targets in OG5_126623
Trypanosoma cruzi heat shock protein 85, putative Get druggable targets OG5_126623 All targets in OG5_126623
Schistosoma japonicum ko:K09487 heat shock protein 90kDa beta, putative Get druggable targets OG5_126623 All targets in OG5_126623
Trichomonas vaginalis heat shock protein, putative Get druggable targets OG5_126623 All targets in OG5_126623
Trichomonas vaginalis heat shock protein, putative Get druggable targets OG5_126623 All targets in OG5_126623
Schistosoma mansoni endoplasmin Get druggable targets OG5_126623 All targets in OG5_126623
Leishmania major heat shock protein 83-1 Get druggable targets OG5_126623 All targets in OG5_126623
Trypanosoma cruzi heat shock protein 85, putative Get druggable targets OG5_126623 All targets in OG5_126623
Loa Loa (eye worm) heat shock protein 90 Get druggable targets OG5_126623 All targets in OG5_126623
Trypanosoma brucei Heat shock protein 83, putative Get druggable targets OG5_126623 All targets in OG5_126623
Leishmania major heat shock protein 83-1 Get druggable targets OG5_126623 All targets in OG5_126623
Leishmania major heat shock protein 83-1 Get druggable targets OG5_126623 All targets in OG5_126623
Leishmania major heat shock protein 83-1 Get druggable targets OG5_126623 All targets in OG5_126623
Trypanosoma congolense heat shock protein 90, putative Get druggable targets OG5_126623 All targets in OG5_126623
Giardia lamblia Heat shock protein HSP 90-alpha Get druggable targets OG5_126623 All targets in OG5_126623
Wolbachia endosymbiont of Brugia malayi heat shock protein 90 Get druggable targets OG5_126623 All targets in OG5_126623
Loa Loa (eye worm) endoplasmin Get druggable targets OG5_126623 All targets in OG5_126623
Trypanosoma brucei heat shock protein 90, putative Get druggable targets OG5_126623 All targets in OG5_126623
Trypanosoma brucei gambiense lipophosphoglycan biosynthetic protein, putative,heat shock protein 90, putative,glucose regulated protein 94, putative Get druggable targets OG5_126623 All targets in OG5_126623
Toxoplasma gondii heat shock protein HSP90 Get druggable targets OG5_126623 All targets in OG5_126623
Schistosoma japonicum Heat shock protein 83, putative Get druggable targets OG5_126623 All targets in OG5_126623
Plasmodium knowlesi endoplasmin, putative Get druggable targets OG5_126623 All targets in OG5_126623
Trichomonas vaginalis heat shock protein, putative Get druggable targets OG5_126623 All targets in OG5_126623
Schistosoma japonicum ko:K04079 molecular chaperone HtpG, putative Get druggable targets OG5_126623 All targets in OG5_126623
Trypanosoma cruzi heat shock protein 85, putative Get druggable targets OG5_126623 All targets in OG5_126623
Trypanosoma brucei heat shock protein, putative Get druggable targets OG5_126623 All targets in OG5_126623
Leishmania major heat shock protein 83-1 Get druggable targets OG5_126623 All targets in OG5_126623
Schistosoma japonicum IPR003367,Thrombospondin type 3 repeat;IPR002048,Calcium-binding EF-hand,domain-containing Get druggable targets OG5_126623 All targets in OG5_126623
Leishmania braziliensis lipophosphoglycan biosynthetic protein, putative,heat shock protein 90, putative,glucose regulated protein 94, putative Get druggable targets OG5_126623 All targets in OG5_126623
Trypanosoma brucei heat shock protein, putative Get druggable targets OG5_126623 All targets in OG5_126623
Trypanosoma brucei heat shock protein, putative Get druggable targets OG5_126623 All targets in OG5_126623
Cryptosporidium hominis heat shock protein 83 Get druggable targets OG5_126623 All targets in OG5_126623
Entamoeba histolytica heat shock protein 90, putative Get druggable targets OG5_126623 All targets in OG5_126623
Plasmodium yoelii putative heat shock protein 81-2 Get druggable targets OG5_126623 All targets in OG5_126623
Trypanosoma brucei heat shock protein, putative Get druggable targets OG5_126623 All targets in OG5_126623
Leishmania major heat shock protein 83-1 Get druggable targets OG5_126623 All targets in OG5_126623
Trypanosoma brucei gambiense Heat shock protein 83, putative Get druggable targets OG5_126623 All targets in OG5_126623
Trypanosoma brucei heat shock protein 90, putative Get druggable targets OG5_126623 All targets in OG5_126623
Schistosoma mansoni endoplasmin Get druggable targets OG5_126623 All targets in OG5_126623
Schistosoma mansoni heat shock protein Get druggable targets OG5_126623 All targets in OG5_126623
Leishmania major heat shock protein 83-1 Get druggable targets OG5_126623 All targets in OG5_126623
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum heat shock protein 90, putative heat shock protein 90kDa alpha (cytosolic), class B member 1 724 aa 725 aa 35.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.1126 0.3473 0.4587
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.1377 0.4577 0.581
Chlamydia trachomatis 3-oxoacyl-ACP synthase 0.0346 0.004 0.5
Mycobacterium tuberculosis Polyketide synthase Pks13 0.2058 0.7572 1
Mycobacterium ulcerans polyketide synthase Pks9 0.0911 0.2525 0.3299
Trypanosoma brucei beta-ketoacyl-ACP synthase 0.0346 0.004 0.5
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.0346 0.004 0.5
Giardia lamblia Methyltransferase like 2 0.0415 0.0345 0.5
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.1287 0.4179 0.5519
Mycobacterium ulcerans Type I modular polyketide synthase 0.1377 0.4577 0.6023
Plasmodium falciparum 3-oxoacyl-acyl-carrier protein synthase I/II 0.0346 0.004 0.5
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0433 0.0423 0.0558
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0473 0.0602 0.0795
Toxoplasma gondii type I fatty acid synthase, putative 0.098 0.2831 0.5682
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.1377 0.4577 0.581
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.1108 0.3393 0.4452
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0893 0.2449 0.4903
Mycobacterium ulcerans thioesterase TesA 0.1148 0.3567 0.4682
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0989 0.2871 0.3791
Echinococcus multilocularis 3 oxoacyl (acyl carrier protein) synthase 0.0346 0.004 0.5
Mycobacterium ulcerans polyketide synthase 0.1377 0.4577 0.6023
Mycobacterium ulcerans polyketide synthase 0.1463 0.4953 0.6522
Loa Loa (eye worm) hypothetical protein 0.2314 0.8695 1
Mycobacterium tuberculosis Polyketide synthase Pks12 0.1463 0.4953 0.6541
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.1463 0.4953 0.6522
Mycobacterium ulcerans Type I modular polyketide synthase 0.1377 0.4577 0.6023
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0911 0.2525 0.2941
Plasmodium vivax 3-oxoacyl-[acyl-carrier-protein] synthase i/ii, putative 0.0346 0.004 0.5
Brugia malayi Methyltransferase-like protein 4 0.0415 0.0345 0.0306
Trichomonas vaginalis conserved hypothetical protein 0.0415 0.0345 0.5
Mycobacterium tuberculosis Hypothetical protein 0.0415 0.0345 0.0455
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0783 0.1963 0.2593
Onchocerca volvulus 0.2397 0.9062 0.9285
Loa Loa (eye worm) hypothetical protein 0.0772 0.1914 0.2164
Brugia malayi AMP-binding enzyme family protein 0.0423 0.0382 0.0343
Schistosoma mansoni methyltransferase-related 0.0415 0.0345 1
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.0346 0.004 0.5
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0557 0.0969 0.128
Mycobacterium leprae Polyketide synthase Pks13 0.2058 0.7572 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0911 0.2525 0.3299
Mycobacterium ulcerans thioesterase 0.1148 0.3567 0.4682
Mycobacterium ulcerans fatty acid synthase Fas 0.0433 0.0423 0.0508
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.1463 0.4953 0.6541
Mycobacterium ulcerans polyketide synthase Pks13 0.2058 0.7572 1
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.1377 0.4577 0.6044
Loa Loa (eye worm) AMP-binding enzyme family protein 0.1287 0.4179 0.4782
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.1463 0.4953 0.6541
Mycobacterium leprae Probable polyketide synthase Pks1 0.1463 0.4953 0.6337
Brugia malayi AMP-binding enzyme family protein 0.1287 0.4179 0.4155
Mycobacterium ulcerans Type I modular polyketide synthase 0.1377 0.4577 0.6023
Loa Loa (eye worm) acyl carrier protein 0.0633 0.1305 0.1462
Mycobacterium tuberculosis Polyketide synthase Pks2 0.1335 0.4391 0.5799
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.1335 0.4391 0.5799
Echinococcus granulosus 3 oxoacyl acyl carrier protein synthase 0.0346 0.004 0.5
Mycobacterium tuberculosis Polyketide synthetase MbtD (polyketide synthase) 0.0423 0.0382 0.0505
Loa Loa (eye worm) fatty acid synthase 0.1359 0.4496 0.5149
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.1463 0.4953 0.6337
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.1463 0.4953 0.6337
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.2058 0.7572 1
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.1377 0.4577 0.4555
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.0346 0.004 0.5
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.1108 0.3393 0.4155
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.1377 0.4577 0.6044
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.1108 0.3393 0.4452
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.1148 0.3567 0.4398
Toxoplasma gondii type I fatty acid synthase, putative 0.1463 0.4953 1
Mycobacterium tuberculosis Conserved protein 0.0415 0.0345 0.0455
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.1377 0.4577 0.6044
Leishmania major hypothetical protein, conserved 0.0415 0.0345 1
Onchocerca volvulus Fatty acid synthase homolog 0.2483 0.9438 1
Mycobacterium tuberculosis Probable thioesterase TesA 0.1148 0.3567 0.4711
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.0696 0.1581 0.3136
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.1463 0.4953 0.6522
Mycobacterium ulcerans polyketide synthase MbtD 0.0423 0.0382 0.0454
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.1377 0.4577 0.6023

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.019 uM Cytotoxicity against human NCI-H460 after 72 hrs by sulforhodamine B assay ChEMBL. 22066525
IC50 (binding) = 0.022 uM Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay ChEMBL. 22066525

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 22066525

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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