Detailed information for compound 1059049

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 589.664 | Formula: C26H35N7O7S
  • H donors: 3 H acceptors: 7 LogP: 0.82 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC[C@H](N1C[C@H](C)[C@@H](CN(C(=O)Nc2c(C)noc2C)C)Oc2c(C1=O)cc(cc2)NS(=O)(=O)c1ncn(c1)C)C
  • InChi: 1S/C26H35N7O7S/c1-15-10-33(16(2)13-34)25(35)20-9-19(30-41(37,38)23-12-31(5)14-27-23)7-8-21(20)39-22(15)11-32(6)26(36)28-24-17(3)29-40-18(24)4/h7-9,12,14-16,22,30,34H,10-11,13H2,1-6H3,(H,28,36)/t15-,16+,22+/m0/s1
  • InChiKey: HHDDOKAJICWFFU-WJONJSRFSA-N  

Network

Hover on a compound node to display the structore

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
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0153 0.165 0.4869
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0363 0.1089
Plasmodium falciparum ornithine aminotransferase 0.0022 0.0059 0.0131
Trichomonas vaginalis glucosylceramidase, putative 0.034 0.3922 0.6439
Loa Loa (eye worm) hypothetical protein 0.0025 0.0101 0.0148
Mycobacterium ulcerans acetylornithine aminotransferase 0.0022 0.0059 0.0131
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0018 0.0015 0.0035
Onchocerca volvulus 0.0048 0.0377 0.0752
Entamoeba histolytica ubiquitin-conjugating enzyme family protein 0.0037 0.0243 1
Loa Loa (eye worm) intermediate filament protein 0.0054 0.0454 0.0728
Loa Loa (eye worm) glutaminase 2 0.0284 0.3236 0.5311
Trypanosoma brucei phosphatidylinositol kinase related protein, putative 0.0024 0.0092 0.3487
Mycobacterium ulcerans glutamate-1-semialdehyde aminotransferase 0.0022 0.0059 0.0131
Schistosoma mansoni survival motor neuron protein 0.0048 0.0377 0.1135
Echinococcus granulosus tar DNA binding protein 0.0061 0.0539 0.0672
Brugia malayi hypothetical protein 0.0026 0.0112 0.0185
Echinococcus multilocularis geminin 0.0177 0.1941 0.1932
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.0037 0.0243 0.0381
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0024 0.0089 0.0255
Entamoeba histolytica hypothetical protein 0.0024 0.0092 0.3487
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.0024 0.0092 0.025
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0026 0.0113 0.0102
Trichomonas vaginalis glucosylceramidase, putative 0.0359 0.4144 0.6805
Loa Loa (eye worm) hypothetical protein 0.0024 0.0089 0.0128
Brugia malayi Ubiquitin conjugating enzyme protein 13 0.0037 0.0243 0.0399
Mycobacterium tuberculosis Probable ornithine aminotransferase (N-terminus part) RocD1 (ornithine--oxo-acid aminotransferase) 0.0022 0.0059 0.0166
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0018 0.0012 0.0018
Brugia malayi cytoplasmic intermediate filament protein 0.0029 0.0148 0.0243
Schistosoma mansoni tar DNA-binding protein 0.0061 0.0539 0.1637
Mycobacterium ulcerans 4-aminobutyrate aminotransferase 0.0022 0.0059 0.0131
Mycobacterium tuberculosis Probable L-lysine-epsilon aminotransferase Lat (L-lysine aminotransferase) (lysine 6-aminotransferase) 0.0022 0.0059 0.0166
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0024 0.0089 0.0091
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0054 0.0454 0.0728
Plasmodium vivax ornithine aminotransferase, putative 0.0022 0.0059 0.0131
Loa Loa (eye worm) hypothetical protein 0.0018 0.0015 0.0006
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0037 0.0243 0.0381
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0089 0.0221
Schistosoma mansoni tar DNA-binding protein 0.0061 0.0539 0.1637
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0363 0.0352
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0363 0.1089
Trichomonas vaginalis glucosylceramidase, putative 0.0359 0.4144 0.6805
Wolbachia endosymbiont of Brugia malayi acetylornithine transaminase protein 0.0022 0.0059 0.5
Loa Loa (eye worm) hypothetical protein 0.0018 0.0015 0.0006
Schistosoma mansoni lamin 0.0054 0.0454 0.1371
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0112 0.437
Leishmania major ubiquitin-conjugating enzyme e2, putative 0.0037 0.0243 1
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0037 0.0243 1
Trichomonas vaginalis glucosylceramidase, putative 0.034 0.3922 0.6439
Mycobacterium tuberculosis Probable nicotinate-nucleotide adenylyltransferase NadD (deamido-NAD(+) pyrophosphorylase) (deamido-NAD(+) diphosphorylase) (nic 0.0296 0.3386 1
Loa Loa (eye worm) glutaminase 0.0284 0.3236 0.5311
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0037 0.0243 0.0381
Mycobacterium ulcerans glutaminase 0.0284 0.3236 0.9555
Schistosoma mansoni ornithine--oxo-acid transaminase 0.0022 0.0059 0.0148
Loa Loa (eye worm) hypothetical protein 0.0018 0.0015 0.0006
Trypanosoma brucei ubiquitin-protein ligase, putative 0.0037 0.0243 1
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0029 0.0148 0.0225
Onchocerca volvulus 0.0097 0.0977 0.2317
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0089 0.0221
Trichomonas vaginalis glucosylceramidase, putative 0.034 0.3922 0.6439
Echinococcus multilocularis lamin 0.0054 0.0454 0.0443
Mycobacterium ulcerans ornithine aminotransferase RocD1 and RocD2 0.0022 0.0059 0.0131
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0024 0.0092 0.3487
Brugia malayi RNA binding protein 0.0061 0.0539 0.0886
Echinococcus granulosus lamin 0.0054 0.0454 0.0563
Echinococcus multilocularis serine protein kinase ATM 0.0024 0.0092 0.0081
Echinococcus granulosus ubiquitin conjugating enzyme E2 N 0.0037 0.0243 0.0294
Loa Loa (eye worm) hypothetical protein 0.0021 0.005 0.0064
Mycobacterium ulcerans hypothetical protein 0.0024 0.0089 0.0221
Loa Loa (eye worm) hypothetical protein 0.0025 0.0101 0.0148
Echinococcus multilocularis lamin dm0 0.0054 0.0454 0.0443
Schistosoma mansoni hypothetical protein 0.0177 0.1941 0.5985
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.0022 0.0059 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.0089 0.0128
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0363 0.1089
Echinococcus granulosus ornithine aminotransferase 0.0022 0.0059 0.0061
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.0363 0.0596
Entamoeba histolytica acyl-coA synthetase, putative 0.0024 0.0089 0.3371
Plasmodium falciparum ubiquitin-conjugating enzyme E2 N, putative 0.0037 0.0243 0.0676
Onchocerca volvulus 0.0054 0.0454 0.0951
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0089 0.0221
Schistosoma mansoni hypothetical protein 0.0177 0.1941 0.5985
Brugia malayi intermediate filament protein 0.0054 0.0454 0.0745
Giardia lamblia GTOR 0.0018 0.0011 0.5
Onchocerca volvulus 0.0054 0.0454 0.0951
Loa Loa (eye worm) RNA binding protein 0.0061 0.0539 0.0869
Loa Loa (eye worm) hypothetical protein 0.0018 0.0015 0.0006
Loa Loa (eye worm) transcription factor SMAD2 0.0119 0.1236 0.2017
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0024 0.0089 0.0221
Brugia malayi ubiquitin conjugating enzyme protein 13 0.0037 0.0243 0.0399
Brugia malayi hypothetical protein 0.0235 0.2649 0.4355
Entamoeba histolytica acyl-CoA synthetase, putative 0.0024 0.0089 0.3371
Loa Loa (eye worm) hypothetical protein 0.0053 0.0442 0.0708
Schistosoma mansoni cellular tumor antigen P53 0.0097 0.0977 0.2996
Brugia malayi 4-aminobutyrate aminotransferase, mitochondrial precursor 0.0022 0.0059 0.0097
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0089 0.0147
Echinococcus multilocularis ubiquitin conjugating enzyme E2 N 0.0037 0.0243 0.0232
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.0519 0.6084 1
Trichomonas vaginalis glucosylceramidase, putative 0.034 0.3922 0.6439
Schistosoma mansoni ubiquitin conjugating enzyme 13 0.0037 0.0243 0.0718
Brugia malayi TAR-binding protein 0.0061 0.0539 0.0886
Brugia malayi RNA recognition motif domain containing protein 0.0061 0.0539 0.0886
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0061 0.0539 0.0869
Loa Loa (eye worm) hypothetical protein 0.0054 0.0454 0.0728
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.0112 0.0289
Loa Loa (eye worm) hypothetical protein 0.0024 0.0089 0.0128
Toxoplasma gondii ornithine aminotransferase, mitochondrial precursor, putative 0.0022 0.0059 0.206
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0024 0.0092 0.0151
Trichomonas vaginalis glucosylceramidase, putative 0.0519 0.6084 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.0089 0.3371
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0112 0.437
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0024 0.0089 0.0221
Mycobacterium leprae PROBABLE NICOTINATE-NUCLEOTIDE ADENYLYLTRANSFERASE NADD (DEAMIDO-NAD(+) PYROPHOSPHORYLASE) (DEAMIDO-NAD(+) DIPHOSPHORYLASE) (NIC 0.0296 0.3386 1
Treponema pallidum hypothetical protein 0.0296 0.3386 0.5
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0153 0.165 0.2699
Echinococcus granulosus geminin 0.0177 0.1941 0.2456
Echinococcus granulosus intermediate filament protein 0.0054 0.0454 0.0563
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0089 0.0147
Echinococcus granulosus tumor protein p63 0.0666 0.7872 1
Schistosoma mansoni tar DNA-binding protein 0.0061 0.0539 0.1637
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0153 0.165 0.4851
Echinococcus granulosus Aminotransferase class III 0.0022 0.0059 0.0061
Entamoeba histolytica acyl-CoA synthetase, putative 0.0024 0.0089 0.3371
Trichomonas vaginalis glucosylceramidase, putative 0.034 0.3922 0.6439
Plasmodium vivax nicotinate-nucleotide adenylyltransferase, putative 0.0296 0.3386 1
Echinococcus multilocularis musashi 0.0054 0.0454 0.0443
Loa Loa (eye worm) MH2 domain-containing protein 0.0119 0.1236 0.2017
Loa Loa (eye worm) TAR-binding protein 0.0061 0.0539 0.0869
Brugia malayi Intermediate filament tail domain containing protein 0.0054 0.0454 0.0745
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0021 0.005 0.1691
Leishmania major phosphatidylinositol kinase related protein, putative 0.0018 0.0012 0.0018
Plasmodium vivax ubiquitin-conjugating enzyme E2 N, putative 0.0037 0.0243 0.0676
Mycobacterium ulcerans hypothetical protein 0.0153 0.165 0.4851
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0048 0.0377 0.062
Mycobacterium ulcerans 4-aminobutyrate aminotransferase 0.0022 0.0059 0.0131
Brugia malayi glutaminase DH11.1 0.0284 0.3236 0.5319
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.0112 0.0289
Plasmodium vivax ataxin-2 like protein, putative 0.0026 0.0112 0.0289
Loa Loa (eye worm) hypothetical protein 0.0235 0.2649 0.4344
Toxoplasma gondii LsmAD domain-containing protein 0.0026 0.0112 0.437
Toxoplasma gondii ubiquitin-conjugating enzyme subfamily protein 0.0037 0.0243 1
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0024 0.0089 0.0255
Trypanosoma brucei PAB1-binding protein , putative 0.0026 0.0112 0.437
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0024 0.0089 0.0091
Echinococcus granulosus lamin dm0 0.0054 0.0454 0.0563
Schistosoma mansoni intermediate filament proteins 0.0054 0.0454 0.1371
Trichomonas vaginalis glucosylceramidase, putative 0.034 0.3922 0.6439
Echinococcus multilocularis Aminotransferase class III 0.0022 0.0059 0.0048
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0037 0.0243 1
Trichomonas vaginalis glucosylceramidase, putative 0.0519 0.6084 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0112 0.0167
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.0089 0.3371
Echinococcus granulosus serine protein kinase ATM 0.0024 0.0092 0.0103
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0026 0.0113 0.0129
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0519 0.6084 1
Echinococcus multilocularis tar DNA binding protein 0.0061 0.0539 0.0529
Mycobacterium tuberculosis Probable glutamate-1-semialdehyde 2,1-aminomutase HemL (GSA) (glutamate-1-semialdehyde aminotransferase) (GSA-at) 0.0022 0.0059 0.0166
Trichomonas vaginalis glucosylceramidase, putative 0.0519 0.6084 1
Echinococcus multilocularis tumor protein p63 0.0666 0.7872 0.787
Mycobacterium tuberculosis Probable aminotransferase 0.0153 0.165 0.4869
Trichomonas vaginalis glucosylceramidase, putative 0.0519 0.6084 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0363 0.0352
Echinococcus multilocularis survival motor neuron protein 1 0.0235 0.2649 0.2641
Plasmodium falciparum nicotinamide/nicotinic acid mononucleotide adenylyltransferase 0.0296 0.3386 1
Trichomonas vaginalis glutaminase, putative 0.0284 0.3236 0.5311
Echinococcus multilocularis ornithine aminotransferase 0.0022 0.0059 0.0048
Schistosoma mansoni hypothetical protein 0.0048 0.0377 0.1135
Schistosoma mansoni tar DNA-binding protein 0.0061 0.0539 0.1637
Trichomonas vaginalis PIKK family atypical protein kinase 0.0024 0.0092 0.0133
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.0037 0.0243 0.0381
Schistosoma mansoni tar DNA-binding protein 0.0061 0.0539 0.1637
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0018 0.0011 0.0019
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.0363 0.0579
Trichomonas vaginalis glucosylceramidase, putative 0.0519 0.6084 1
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA 0.0153 0.165 0.4783
Echinococcus granulosus survival motor neuron protein 1 0.0235 0.2649 0.3356
Echinococcus multilocularis ornithine aminotransferase 0.0022 0.0059 0.0048
Trichomonas vaginalis glucosylceramidase, putative 0.034 0.3922 0.6439
Trichomonas vaginalis glucosylceramidase, putative 0.0519 0.6084 1
Schistosoma mansoni glutaminase 0.0284 0.3236 1
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0024 0.0089 0.0221
Schistosoma mansoni lamin 0.0054 0.0454 0.1371
Brugia malayi MH2 domain containing protein 0.0119 0.1236 0.2032
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0024 0.0089 0.0221
Toxoplasma gondii FATC domain-containing protein 0.0024 0.0092 0.3487
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0363 0.0447
Onchocerca volvulus Glucosylceramidase homolog 0.034 0.3922 1
Mycobacterium ulcerans L-lysine aminotransferase 0.0022 0.0059 0.0131
Mycobacterium tuberculosis Probable acetylornithine aminotransferase ArgD 0.0022 0.0059 0.0166
Loa Loa (eye worm) hypothetical protein 0.0026 0.0113 0.0167
Leishmania major hypothetical protein, conserved 0.0026 0.0112 0.437
Loa Loa (eye worm) hypothetical protein 0.0018 0.0015 0.0006
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0363 0.0447
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0018 0.0011 0.0019
Mycobacterium ulcerans bifunctional nicotinate-nucleotide adenylyltransferase NadD/hypothetical protein 0.0296 0.3386 1
Loa Loa (eye worm) hypothetical protein 0.0097 0.0977 0.1591
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0089 0.0147
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.0089 0.3371

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) 125.8925 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.