Detailed information for compound 995541

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 947.17 | Formula: C48H62N6O10S2
  • H donors: 7 H acceptors: 9 LogP: 5.82 Rotable bonds: 25
    Rule of 5 violations (Lipinski): 3
  • SMILES: Oc1ccc(cc1)C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)Cc1ccccc1)CCCCNC(=N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CCC(O2)(C)C)[C@H](O)C)NS(=O)(=O)Cc1ccccc1
  • InChi: 1S/C48H62N6O10S2/c1-30-31(2)44(32(3)38-24-25-48(5,6)64-43(30)38)66(62,63)54-47(49)50-26-14-13-19-39(41(57)28-34-15-9-7-10-16-34)51-46(59)42(33(4)55)52-45(58)40(27-35-20-22-37(56)23-21-35)53-65(60,61)29-36-17-11-8-12-18-36/h7-12,15-18,20-23,33,39-40,42,53,55-56H,13-14,19,24-29H2,1-6H3,(H,51,59)(H,52,58)(H3,49,50,54)/t33-,39+,40+,42+/m1/s1
  • InChiKey: IPVKRQYILFTHMU-CRMVDRCQSA-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
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.005 0.0499 0.1357
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0044 0.0428 0.5174
Echinococcus multilocularis importin subunit beta 1 0.0029 0.0263 0.0231
Schistosoma mansoni terminal deoxycytidyl transferase 0.002 0.0153 0.0441
Loa Loa (eye worm) Smad1 0.0009 0.0032 0.0046
Trypanosoma brucei importin beta-1 subunit, putative 0.0029 0.0263 0.3177
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 0.0037 0.0355 0.0939
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.005 0.0499 0.0468
Trichomonas vaginalis esterase, putative 0.0079 0.0827 1
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.002 0.0153 0.0352
Echinococcus granulosus GTP binding nuclear protein Ran 0.0021 0.0175 0.0416
Loa Loa (eye worm) hypothetical protein 0.0044 0.0428 0.061
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0153 0.1851
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.0153 0.1851
Brugia malayi beta-lactamase family protein 0.0079 0.0827 0.1179
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.002 0.0153 0.0441
Mycobacterium ulcerans protoporphyrinogen oxidase 0.0044 0.0428 0.0613
Schistosoma mansoni amine oxidase 0.0044 0.0428 0.1233
Loa Loa (eye worm) hypothetical protein 0.0079 0.0827 0.1179
Loa Loa (eye worm) hypothetical protein 0.0215 0.238 0.3392
Schistosoma mansoni importin beta-1 0.0029 0.0263 0.0757
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.0499 0.1437
Trypanosoma cruzi DNA polymerase kappa, putative 0.002 0.0153 0.1851
Entamoeba histolytica hypothetical protein 0.0024 0.02 0.2323
Loa Loa (eye worm) hypothetical protein 0.0079 0.0827 0.1179
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.002 0.0153 0.0218
Loa Loa (eye worm) hypothetical protein 0.0079 0.0827 0.1179
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.005 0.0499 0.0468
Mycobacterium ulcerans lipase LipD 0.0079 0.0827 0.1184
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0153 0.1851
Loa Loa (eye worm) hypothetical protein 0.0029 0.0263 0.0375
Plasmodium vivax hypothetical protein, conserved 0.0044 0.0428 0.5174
Plasmodium vivax hypothetical protein, conserved 0.0079 0.0827 1
Trypanosoma cruzi importin beta-1 subunit, putative 0.0024 0.02 0.2419
Schistosoma mansoni smad 0.0009 0.0032 0.0092
Schistosoma mansoni smad1 5 8 and 0.0009 0.0032 0.0092
Loa Loa (eye worm) hypothetical protein 0.0044 0.0428 0.061
Brugia malayi ImpB/MucB/SamB family protein 0.002 0.0153 0.0218
Loa Loa (eye worm) hypothetical protein 0.0079 0.0827 0.1179
Schistosoma mansoni smad1 5 8 and 0.0009 0.0032 0.0092
Leishmania major importin beta-1 subunit, putative 0.0024 0.02 0.2419
Trypanosoma brucei DNA polymerase kappa, putative 0.0013 0.0084 0.1018
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0044 0.0428 0.5174
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.0577 0.649 1
Brugia malayi hypothetical protein 0.0215 0.238 0.3392
Loa Loa (eye worm) hypothetical protein 0.002 0.0153 0.0218
Plasmodium falciparum protoporphyrinogen oxidase 0.0044 0.0428 1
Loa Loa (eye worm) hypothetical protein 0.0044 0.0428 0.061
Leishmania major GTP-binding protein, putative 0.0021 0.0175 0.2118
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0024 0.02 0.0697
Brugia malayi SWIRM domain containing protein 0.0044 0.0428 0.061
Echinococcus granulosus lysine specific histone demethylase 1A 0.0044 0.0428 0.1151
Plasmodium vivax importin-beta 2, putative 0.0029 0.0263 0.3177
Echinococcus multilocularis beta LACTamase domain containing family member 0.0079 0.0827 0.0798
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.0499 0.1437
Echinococcus granulosus dna polymerase kappa 0.002 0.0153 0.0352
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.005 0.0499 0.0711
Leishmania major hypothetical protein, conserved 0.0079 0.0827 1
Trichomonas vaginalis importin beta-1, putative 0.0024 0.02 0.0697
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0021 0.0175 0.2118
Brugia malayi MH2 domain containing protein 0.0009 0.0032 0.0046
Plasmodium vivax hypothetical protein, conserved 0.0044 0.0428 0.5174
Loa Loa (eye worm) hypothetical protein 0.0079 0.0827 0.1179
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0037 0.0355 0.4295
Echinococcus multilocularis protoporphyrinogen oxidase 0.0044 0.0428 0.0397
Toxoplasma gondii HEAT repeat-containing protein 0.0029 0.0263 0.3177
Mycobacterium ulcerans beta-lactamase 0.0079 0.0827 0.1184
Schistosoma mansoni ran 0.0021 0.0175 0.0505
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0037 0.0355 0.2999
Toxoplasma gondii GTP-binding nuclear protein ran/tc4 0.0021 0.0175 0.2118
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) 0.0037 0.0355 0.1023
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0312 0.3472 0.4949
Mycobacterium tuberculosis Conserved hypothetical protein 0.0044 0.0428 0.0434
Trypanosoma cruzi DNA polymerase eta, putative 0.002 0.0153 0.1851
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0153 0.1851
Loa Loa (eye worm) hypothetical protein 0.0044 0.0428 0.061
Mycobacterium tuberculosis Probable lipase LipD 0.0079 0.0827 0.1064
Leishmania major UDP-galactopyranose mutase 0.0044 0.0428 0.5174
Echinococcus multilocularis dna polymerase kappa 0.002 0.0153 0.0121
Echinococcus multilocularis nischarin 0.0221 0.2439 0.2414
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0037 0.0355 0.0506
Trypanosoma cruzi DNA polymerase kappa, putative 0.002 0.0153 0.1851
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0153 0.1851
Mycobacterium ulcerans monoamine oxidase 0.0044 0.0428 0.0613
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0044 0.0428 0.0397
Trypanosoma brucei hypothetical protein, conserved 0.0079 0.0827 1
Loa Loa (eye worm) hypothetical protein 0.0044 0.0428 0.061
Echinococcus multilocularis snurportin 1 0.0312 0.3472 0.3451
Toxoplasma gondii histone lysine-specific demethylase 0.0044 0.0428 0.5174
Echinococcus multilocularis dna polymerase eta 0.002 0.0153 0.0121
Mycobacterium ulcerans oxidoreductase 0.0044 0.0428 0.0613
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0153 0.1851
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 0.0037 0.0355 1
Brugia malayi hypothetical protein 0.0044 0.0428 0.061
Echinococcus granulosus nischarin 0.0221 0.2439 0.6996
Mycobacterium ulcerans dehydrogenase 0.0044 0.0428 0.0613
Echinococcus granulosus beta LACTamase domain containing family member 0.0079 0.0827 0.2311
Trypanosoma brucei unspecified product 0.0013 0.0084 0.1018
Toxoplasma gondii ABC1 family protein 0.0079 0.0827 1
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0044 0.0428 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0079 0.0827 0.1179
Trypanosoma cruzi DNA polymerase kappa, putative 0.002 0.0153 0.1851
Schistosoma mansoni DNA polymerase eta 0.002 0.0153 0.0441
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0153 0.1851
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0024 0.02 0.0697
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.0499 0.1437
Brugia malayi ImpB/MucB/SamB family protein 0.002 0.0153 0.0218
Leishmania major DNA polymerase eta, putative 0.002 0.0153 0.1851
Trypanosoma brucei DNA polymerase kappa, putative 0.0013 0.0084 0.1018
Echinococcus multilocularis 0.0044 0.0428 0.0397
Brugia malayi Importin beta-1 subunit 0.0029 0.0263 0.0375
Mycobacterium tuberculosis Probable esterase LipL 0.0079 0.0827 0.1064
Brugia malayi NNMT/PNMT/TEMT family protein 0.0623 0.7016 1
Loa Loa (eye worm) hypothetical protein 0.0044 0.0428 0.061
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0079 0.0827 0.2382
Trichomonas vaginalis D-aminoacylase, putative 0.0079 0.0827 1
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.0153 0.1851
Mycobacterium leprae Probable lipase LipE 0.0079 0.0827 1
Schistosoma mansoni amine oxidase 0.0044 0.0428 0.1233
Mycobacterium tuberculosis Conserved protein 0.0079 0.0827 0.1064
Trypanosoma brucei GTP-binding nuclear protein rtb2, putative 0.0021 0.0175 0.2118
Mycobacterium tuberculosis Possible oxidoreductase 0.0044 0.0428 0.0434
Mycobacterium tuberculosis Conserved protein 0.0079 0.0827 0.1064
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0153 0.1851
Trypanosoma cruzi UDP-galactopyranose mutase 0.0044 0.0428 0.5174
Onchocerca volvulus 0.0079 0.0827 0.2045
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0621 0.6987 1
Trichomonas vaginalis D-aminoacylase, putative 0.0079 0.0827 1
Schistosoma mansoni Smad4 0.0009 0.0032 0.0092
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0021 0.0175 0.2118
Onchocerca volvulus Nischarin homolog 0.0215 0.238 1
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0044 0.0428 1
Schistosoma mansoni hypothetical protein 0.0312 0.3472 1
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative 0.0037 0.0355 0.4295
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0037 0.0355 0.4295
Plasmodium falciparum GTP-binding nuclear protein RAN/TC4 0.0021 0.0175 0.4094
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0037 0.0355 0.2999
Trypanosoma brucei DNA polymerase kappa, putative 0.0013 0.0084 0.1018
Trypanosoma cruzi hypothetical protein, conserved 0.0079 0.0827 1
Trypanosoma brucei unspecified product 0.0013 0.0084 0.1018
Mycobacterium ulcerans DNA polymerase IV 0.002 0.0153 0.0219
Loa Loa (eye worm) NNMT/PNMT/TEMT family protein 0.0623 0.7016 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0504 0.5656 0.8684
Loa Loa (eye worm) hypothetical protein 0.0623 0.7016 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.002 0.0153 0.1851
Loa Loa (eye worm) MH2 domain-containing protein 0.0009 0.0032 0.0046
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0153 0.1851
Trichomonas vaginalis conserved hypothetical protein 0.0037 0.0355 0.2999
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 0.0037 0.0355 0.0324
Trypanosoma brucei unspecified product 0.002 0.0153 0.1851
Brugia malayi MH2 domain containing protein 0.0009 0.0032 0.0046
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.002 0.0153 0.1851
Trypanosoma brucei DNA polymerase eta, putative 0.002 0.0153 0.1851
Chlamydia trachomatis protoporphyrinogen oxidase 0.0044 0.0428 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0153 0.1851
Trichomonas vaginalis penicillin-binding protein, putative 0.0079 0.0827 1
Brugia malayi Smad1 0.0009 0.0032 0.0046
Loa Loa (eye worm) hypothetical protein 0.0079 0.0827 0.1179
Trichomonas vaginalis ran, putative 0.0021 0.0175 0.0328
Entamoeba histolytica Ran family GTPase 0.0021 0.0175 0.1094
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0021 0.0175 0.4932
Loa Loa (eye worm) MH2 domain-containing protein 0.013 0.1413 0.2015
Echinococcus granulosus snurportin 1 0.0312 0.3472 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0079 0.0827 0.1179
Trypanosoma brucei importin beta-1 subunit, putative 0.0029 0.0263 0.3177
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0153 0.1851
Trypanosoma cruzi UDP-galactopyranose mutase 0.0044 0.0428 0.5174
Loa Loa (eye worm) beta-lactamase 0.0079 0.0827 0.1179
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) 0.0037 0.0355 0.1023
Schistosoma mansoni ran 0.0021 0.0175 0.0505
Echinococcus granulosus lysine specific histone demethylase 1A 0.0044 0.0428 0.1151
Brugia malayi MH2 domain containing protein 0.013 0.1413 0.2015
Trichomonas vaginalis penicillin-binding protein, putative 0.0079 0.0827 1
Loa Loa (eye worm) MH1 domain-containing protein 0.0009 0.0032 0.0046
Mycobacterium tuberculosis Probable hydrolase 0.0079 0.0827 0.1064
Plasmodium falciparum importin beta, putative 0.0029 0.0263 0.6141
Brugia malayi RNA, U transporter 1 0.0083 0.0874 0.1246
Mycobacterium ulcerans hypothetical protein 0.0079 0.0827 0.1184
Schistosoma mansoni smad1 5 8 and 0.0009 0.0032 0.0092
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0079 0.0827 0.1064
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0021 0.0175 0.025
Loa Loa (eye worm) hypothetical protein 0.0623 0.7016 1
Onchocerca volvulus 0.0079 0.0827 0.2045
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.002 0.0153 0.0121
Onchocerca volvulus 0.0079 0.0827 0.2045
Loa Loa (eye worm) transcription factor SMAD2 0.013 0.1413 0.2015
Brugia malayi MH1 domain containing protein 0.0009 0.0032 0.0046
Plasmodium vivax GTP-binding nuclear protein RAN/TC4, putative 0.0021 0.0175 0.2118
Mycobacterium tuberculosis Probable lipase LipE 0.0079 0.0827 0.1064
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0079 0.0827 0.1184
Trichomonas vaginalis D-aminoacylase, putative 0.0079 0.0827 1
Brugia malayi beta-lactamase 0.0079 0.0827 0.1179
Mycobacterium ulcerans esterase/lipase LipP 0.0079 0.0827 0.1184
Trypanosoma cruzi hypothetical protein, conserved 0.0079 0.0827 1
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0079 0.0827 0.1064
Brugia malayi MH1 domain containing protein 0.0009 0.0032 0.0046
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0079 0.0827 0.1064
Echinococcus multilocularis ubiquitin specific protease 41 0.0037 0.0355 0.0324
Echinococcus granulosus importin subunit beta 1 0.0029 0.0263 0.0671
Giardia lamblia DINP protein human, muc B family 0.002 0.0153 0.4309
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0021 0.0175 0.0144
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0621 0.6987 1
Echinococcus granulosus ubiquitin specific protease 41 0.0037 0.0355 0.0939
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein 0.0037 0.0355 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0079 0.0827 0.2382
Loa Loa (eye worm) hypothetical protein 0.0037 0.0355 0.0506
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0044 0.0428 0.5174
Echinococcus granulosus dna polymerase eta 0.002 0.0153 0.0352
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 0.0037 0.0355 0.0939
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 0.0037 0.0355 0.0324
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0021 0.0175 0.025
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0009 0.0032 0.0092
Brugia malayi beta-lactamase family protein 0.0079 0.0827 0.1179
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.005 0.0499 0.1357
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.005 0.0499 0.0711
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.0153 0.1851
Leishmania major DNA polymerase kappa, putative 0.002 0.0153 0.1851
Brugia malayi amine oxidase, flavin-containing family protein 0.0044 0.0428 0.061
Mycobacterium tuberculosis Conserved protein 0.0079 0.0827 0.1064
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0044 0.0428 0.1233
Mycobacterium ulcerans DNA polymerase IV 0.002 0.0153 0.0219
Mycobacterium leprae conserved hypothetical protein 0.0079 0.0827 1
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0044 0.0428 0.1233
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative 0.0037 0.0355 0.4295

Activities

No activities found for this compound.

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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