Detailed information for compound 135721

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 535.553 | Formula: C23H30N5O6PS
  • H donors: 2 H acceptors: 6 LogP: 2.37 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCN(c1ncnc2c1nc(n2C1OC2C(C1O)OP(=O)(OC2)O)SCc1ccccc1)CCC
  • InChi: 1S/C23H30N5O6PS/c1-3-10-27(11-4-2)20-17-21(25-14-24-20)28(23(26-17)36-13-15-8-6-5-7-9-15)22-18(29)19-16(33-22)12-32-35(30,31)34-19/h5-9,14,16,18-19,22,29H,3-4,10-13H2,1-2H3,(H,30,31)
  • InChiKey: SRECOCBZSLAAFG-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
Schistosoma mansoni beta-12-n-acetylglucosaminyltransferase II 0.1571 1 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0015 0.0015
Mycobacterium ulcerans beta-lactamase 0.0043 0.0015 0.5
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0015 0.0015
Loa Loa (eye worm) hypothetical protein 0.0043 0.0015 0.0015
Brugia malayi beta-lactamase family protein 0.0043 0.0015 0.0015
Loa Loa (eye worm) mbt repeat family protein 0.0051 0.0066 0.0066
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0201 0.1044 0.1031
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0276 0.1533 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0015 0.0015
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0123 0.0123
Echinococcus granulosus geminin 0.0384 0.2241 0.223
Loa Loa (eye worm) hypothetical protein 0.1571 1 1
Mycobacterium ulcerans hypothetical protein 0.0043 0.0015 0.5
Mycobacterium ulcerans lipase LipD 0.0043 0.0015 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.0015 0.0015
Echinococcus granulosus alpha 16 mannosyl glycoprotein 0.1571 1 1
Echinococcus multilocularis polycomb protein SCMH1 0.0051 0.0066 0.0051
Loa Loa (eye worm) hypothetical protein 0.0043 0.0015 0.0015
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0051 0.0066 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0123 0.0123
Brugia malayi mbt repeat family protein 0.0051 0.0066 0.0066
Schistosoma mansoni hypothetical protein 0.0384 0.2241 0.2241
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0096 0.0362 0.0362
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0015 0.5
Mycobacterium leprae conserved hypothetical protein 0.0043 0.0015 0.5
Brugia malayi beta-lactamase 0.0043 0.0015 0.0015
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0015 0.0015
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0015 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0096 0.0362 0.0362
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0096 0.0362 0.0348
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0051 0.0066 0.0066
Loa Loa (eye worm) hypothetical protein 0.006 0.0123 0.0123
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0015 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0123 0.0123
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0096 0.0362 0.0362
Brugia malayi mbt repeat family protein 0.0051 0.0066 0.0066
Echinococcus multilocularis geminin 0.0384 0.2241 0.223
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0058 0.0112 0.0097
Echinococcus multilocularis SAM and MBT domain containing protein 0.0051 0.0066 0.0051
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.0015 0.5
Loa Loa (eye worm) MBCTL1 0.0058 0.0112 0.0112
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0015 0.0015
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0096 0.0362 0.0348
Schistosoma mansoni hypothetical protein 0.0384 0.2241 0.2241
Loa Loa (eye worm) beta-lactamase 0.0043 0.0015 0.0015
Schistosoma mansoni sex comb on midleg homolog 0.0051 0.0066 0.0066
Echinococcus granulosus histone acetyltransferase MYST2 0.0058 0.0112 0.0097
Loa Loa (eye worm) hypothetical protein 0.0043 0.0015 0.0015
Loa Loa (eye worm) hypothetical protein 0.0051 0.0066 0.0066
Loa Loa (eye worm) hypothetical protein 0.0043 0.0015 0.0015
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.0015 0.5
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0058 0.0112 0.0112
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0096 0.0362 0.0362
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0015 0.5
Leishmania major hypothetical protein, conserved 0.0043 0.0015 0.5
Echinococcus multilocularis alpha 1,6 mannosyl glycoprotein 0.1571 1 1
Loa Loa (eye worm) hypothetical protein 0.0058 0.0112 0.0112
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0096 0.0362 0.0348
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0015 0.5
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0058 0.0112 0.0097
Echinococcus granulosus SAM and MBT domain containing protein 0.0051 0.0066 0.0051
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0015 0.5
Schistosoma mansoni hypothetical protein 0.031 0.1756 0.1756
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0096 0.0362 0.0362
Mycobacterium leprae Probable lipase LipE 0.0043 0.0015 0.5
Echinococcus granulosus polycomb protein SCMH1 0.0051 0.0066 0.0051
Brugia malayi beta-lactamase family protein 0.0043 0.0015 0.0015
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0201 0.1044 0.1031
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0015 0.5
Echinococcus multilocularis histone acetyltransferase MYST2 0.0058 0.0112 0.0097
Toxoplasma gondii ABC1 family protein 0.0043 0.0015 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0015 0.5
Trichomonas vaginalis esterase, putative 0.0043 0.0015 0.5
Schistosoma mansoni sex comb on midleg homolog 0.0051 0.0066 0.0066
Onchocerca volvulus 0.0051 0.0066 1
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0015 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0096 0.0362 0.0348
Schistosoma mansoni myelin transcription factor 1 myt1 0.0058 0.0112 0.0112

Activities

Activity type Activity value Assay description Source Reference
Hydrolysis (functional) < 0.05 Susceptibility to be hydrolysed by a partially purified cAMP phosphodiesterase from rabbit kidney ChEMBL. 6245211
Ka' (binding) = 15 Activate a partially purified type II cAMP-dependent protein kinase from bovine brain ChEMBL. 6245211

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

1 literature reference was collected for this gene.

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