Detailed information for compound 1864280

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 905.067 | Formula: C46H60N6O11S
  • H donors: 7 H acceptors: 10 LogP: 0.18 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 3
  • SMILES: OS(=O)(=O)O.N#CCCNC(=O)[C@@]1(O)[C@H](O)[C@]2(CC)C=CCN3[C@@H]2[C@@]2([C@H]1N(C)c1c2cc(c(c1)OC)[C@]1(C[C@@H]2CN(CCc4c1[nH]c1c4cccc1)C[C@](C2)(O)CC)C(=O)OC)CC3
  • InChi: 1S/C46H58N6O7.H2O4S/c1-6-42(56)24-28-25-45(41(55)59-5,36-30(14-20-51(26-28)27-42)29-12-8-9-13-33(29)49-36)32-22-31-34(23-35(32)58-4)50(3)38-44(31)16-21-52-19-10-15-43(7-2,37(44)52)39(53)46(38,57)40(54)48-18-11-17-47;1-5(2,3)4/h8-10,12-13,15,22-23,28,37-39,49,53,56-57H,6-7,11,14,16,18-21,24-27H2,1-5H3,(H,48,54);(H2,1,2,3,4)/t28-,37+,38-,39-,42+,43-,44-,45+,46+;/m1./s1
  • InChiKey: CSAJKLDPWSEFEP-JKDPCDLQSA-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

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
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0069 0.0833 0.5
Plasmodium vivax hypothetical protein, conserved 0.0032 0.0147 0.1768
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0044 0.0372 0.1032
Loa Loa (eye worm) hypothetical protein 0.003 0.0116 0.0274
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0129 0.1925 0.1907
Brugia malayi latrophilin 2 splice variant baaae 0.003 0.0116 0.0274
Loa Loa (eye worm) hypothetical protein 0.0032 0.0147 0.0367
Leishmania major hypothetical protein, conserved 0.0032 0.0147 0.2295
Schistosoma mansoni ubiquitin-like protein sumo/smt3-related 0.0029 0.0095 0.0313
Schistosoma mansoni eyes absent homolog 0.0084 0.1093 0.4665
Echinococcus multilocularis peptidase Clp (S14 family) 0.0045 0.0395 0.11
Brugia malayi Calcitonin receptor-like protein seb-1 0.0044 0.0372 0.1032
Brugia malayi Ubiquitin-like protein SMT3 0.0029 0.0095 0.0212
Echinococcus granulosus Small ubiquitin modifier 2 0.0029 0.0095 0.0072
Leishmania major small ubiquitin protein, putative 0.0029 0.0095 0.1329
Trypanosoma brucei low molecular weight protein tyrosine phosphatase, putative 0.0055 0.0564 1
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0056 0.0584 0.1658
Leishmania major hypothetical protein, conserved 0.0055 0.0564 1
Echinococcus multilocularis lysine specific demethylase 5A 0.0056 0.0584 0.1658
Trichomonas vaginalis conserved hypothetical protein 0.0029 0.0095 0.0075
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0025 0.0023 0.0279
Loa Loa (eye worm) hypothetical protein 0.021 0.3407 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0056 0.0584 0.1658
Entamoeba histolytica dual specificity protein phosphatase, putative 0.055 0.9637 1
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0055 0.0564 0.0563
Schistosoma mansoni peptidase Clp (S14 family) 0.0069 0.0833 0.3532
Loa Loa (eye worm) hypothetical protein 0.0069 0.0833 0.2395
Echinococcus granulosus geminin 0.015 0.2317 0.2299
Schistosoma mansoni hypothetical protein 0.015 0.2317 1
Trypanosoma cruzi hypothetical protein, conserved 0.0055 0.0564 1
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0069 0.0833 0.5
Echinococcus multilocularis geminin 0.015 0.2317 0.6779
Trypanosoma cruzi hypothetical protein, conserved 0.0055 0.0564 1
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0177 0.2813 0.2902
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0069 0.0833 0.2395
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0025 0.0023 0.0279
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0129 0.1925 0.5622
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0177 0.2813 0.2848
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.0177 0.2813 0.8244
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.0177 0.2813 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.0147 0.0367
Plasmodium vivax hypothetical protein, conserved 0.0025 0.0023 0.0279
Schistosoma mansoni hypothetical protein 0.0043 0.0346 0.1408
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0069 0.0833 1
Toxoplasma gondii small ubiquitin family modifier, putative 0.0029 0.0095 0.1141
Loa Loa (eye worm) SMO-1 protein 0.0029 0.0095 0.0212
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0069 0.0833 1
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0129 0.1925 0.5622
Trichomonas vaginalis esterase, putative 0.0032 0.0147 0.0129
Trypanosoma cruzi small ubiquitin protein, putative 0.0029 0.0095 0.1329
Plasmodium vivax metacaspase 1, putative 0.0025 0.0023 0.0279
Brugia malayi Low molecular weight phosphotyrosine protein phosphatase containing protein 0.0177 0.2813 0.8244
Brugia malayi beta-lactamase family protein 0.0032 0.0147 0.0367
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0177 0.2813 0.2902
Trichomonas vaginalis pps1 dual specificty phosphatase, putative 0.055 0.9637 1
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0177 0.2813 0.2902
Schistosoma mansoni jumonji/arid domain-containing protein 0.0056 0.0584 0.2445
Echinococcus granulosus survival motor neuron protein 1 0.021 0.3407 0.3392
Schistosoma mansoni hypothetical protein 0.003 0.0116 0.0405
Schistosoma mansoni jumonji/arid domain-containing protein 0.0056 0.0584 0.2445
Loa Loa (eye worm) hypothetical protein 0.0032 0.0147 0.0367
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0129 0.1925 0.1907
Loa Loa (eye worm) hypothetical protein 0.0084 0.1093 0.3163
Schistosoma mansoni hypothetical protein 0.015 0.2317 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.0147 0.0367
Brugia malayi hypothetical protein 0.021 0.3407 1
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0069 0.0833 1
Echinococcus multilocularis survival motor neuron protein 1 0.021 0.3407 1
Loa Loa (eye worm) hypothetical protein 0.0084 0.1093 0.3163
Brugia malayi Probable ClpP-like protease 0.0069 0.0833 0.2395
Onchocerca volvulus 0.0032 0.0147 0.0445
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0055 0.0564 0.0563
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0032 0.0147 0.0367
Loa Loa (eye worm) hypothetical protein 0.0044 0.0372 0.1032
Echinococcus granulosus lysine specific demethylase 5A 0.0056 0.0584 0.0562
Trichomonas vaginalis D-aminoacylase, putative 0.0032 0.0147 0.0129
Schistosoma mansoni survival motor neuron protein 0.0043 0.0346 0.1408
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0177 0.2813 0.2902
Loa Loa (eye worm) beta-lactamase 0.0032 0.0147 0.0367
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0032 0.0147 0.0367
Brugia malayi jmjC domain containing protein 0.0056 0.0584 0.1658
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) 0.0123 0.1811 0.5273
Trichomonas vaginalis penicillin-binding protein, putative 0.0032 0.0147 0.0129
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0129 0.1925 0.5622
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.0177 0.2813 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0032 0.0147 0.0541
Brugia malayi beta-lactamase 0.0032 0.0147 0.0367
Trypanosoma brucei small ubiquitin-related modifier 0.0029 0.0095 0.1329
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0177 0.2813 0.2848
Echinococcus multilocularis Small ubiquitin modifier 2 0.0029 0.0095 0.0212
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0032 0.0147 0.0541
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0069 0.0833 1
Mycobacterium leprae Probable lipase LipE 0.0032 0.0147 0.1768
Loa Loa (eye worm) hypothetical protein 0.0032 0.0147 0.0367
Trichomonas vaginalis D-aminoacylase, putative 0.0032 0.0147 0.0129
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0069 0.0833 0.5
Plasmodium vivax small ubiquitin-related modifier, putative 0.0029 0.0095 0.1141
Schistosoma mansoni jumonji domain containing protein 0.0056 0.0584 0.2445
Onchocerca volvulus 0.0032 0.0147 0.0445
Schistosoma mansoni protein tyrosine phosphatase n11 (shp2) 0.0129 0.1925 0.8292
Onchocerca volvulus 0.0043 0.0346 0.1158
Toxoplasma gondii ABC1 family protein 0.0032 0.0147 0.1768
Echinococcus granulosus beta LACTamase domain containing family member 0.0032 0.0147 0.0124
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0177 0.2813 0.2902
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0025 0.0023 0.0279
Trypanosoma cruzi small ubiquitin protein, putative 0.0029 0.0095 0.1329
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0043 0.0346 0.0954
Trypanosoma cruzi hypothetical protein, conserved 0.0032 0.0147 0.2295
Echinococcus multilocularis beta LACTamase domain containing family member 0.0032 0.0147 0.0367
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0045 0.0395 0.4744
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0069 0.0833 0.0812
Onchocerca volvulus 0.0032 0.0147 0.0445
Brugia malayi hypothetical protein 0.0084 0.1093 0.3163
Trypanosoma brucei hypothetical protein, conserved 0.0032 0.0147 0.2295
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0069 0.0833 1
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0045 0.0395 0.0786
Brugia malayi jmjC domain containing protein 0.0056 0.0584 0.1658
Mycobacterium leprae conserved hypothetical protein 0.0032 0.0147 0.1768
Onchocerca volvulus 0.0177 0.2813 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0204 0.3302 1
Brugia malayi beta-lactamase family protein 0.0032 0.0147 0.0367
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0069 0.0833 0.2574
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0177 0.2813 0.2902
Plasmodium falciparum metacaspase 1 0.0025 0.0023 0.0279
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0069 0.0833 0.2574
Trypanosoma cruzi hypothetical protein, conserved 0.0032 0.0147 0.2295
Trichomonas vaginalis penicillin-binding protein, putative 0.0032 0.0147 0.0129
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0129 0.1925 0.5622
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0056 0.0584 0.0562
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0045 0.0395 0.0786
Echinococcus granulosus peptidase Clp S14 family 0.0045 0.0395 0.0373
Plasmodium falciparum small ubiquitin-related modifier 0.0029 0.0095 0.1141
Plasmodium falciparum metacaspase-like protein 0.0025 0.0023 0.0279
Trichomonas vaginalis D-aminoacylase, putative 0.0032 0.0147 0.0129
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0044 0.0372 0.1032
Loa Loa (eye worm) hypothetical protein 0.0032 0.0147 0.0367
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0069 0.0833 1

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.

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