Detailed information for compound 323851

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 963.161 | Formula: C47H66N2O15S2
  • H donors: 4 H acceptors: 9 LogP: 3.79 Rotable bonds: 21
    Rule of 5 violations (Lipinski): 2
  • SMILES: CSSCCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@@H]3[C@]([C@H]2[C@@H]([C@]2(C(C1=C(C)[C@@H](OC(=O)[C@@H]([C@@H](NC(=O)OC(C)(C)C)C=C(C)C)O)C2)(C)C)O)OC(=O)c1cccc(c1)N(C)C)(CO3)OC(=O)C
  • InChi: 1S/C47H66N2O15S2/c1-24(2)19-29(48-42(57)64-43(5,6)7)35(53)41(56)60-30-22-47(58)39(62-40(55)27-15-14-16-28(20-27)49(11)12)37-45(10,31(51)21-32-46(37,23-59-32)63-26(4)50)38(54)36(34(25(30)3)44(47,8)9)61-33(52)17-18-66-65-13/h14-16,19-20,29-32,35-37,39,51,53,58H,17-18,21-23H2,1-13H3,(H,48,57)/t29-,30-,31-,32+,35+,36+,37-,39-,45+,46-,47+/m0/s1
  • InChiKey: PREYECCVNXZPAZ-CQSHRALKSA-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
Giardia lamblia 70 kDa peptidylprolyl isomerase, putative 0.0793 1 0.5
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0793 1 1
Loa Loa (eye worm) hypothetical protein 0.019 0.0912 0.0912
Trichomonas vaginalis immunophilin, putative 0.0793 1 1
Leishmania major fk506-binding protein 1-like protein 0.0793 1 1
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0793 1 1
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.026 0.1963 0.1497
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0793 1 1
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.026 0.1963 0.1963
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.026 0.1963 0.1963
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0793 1 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.026 0.1963 0.1963
Trichomonas vaginalis conserved hypothetical protein 0.0224 0.1417 0.1417
Schistosoma mansoni immunophilin 0.0793 1 1
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.026 0.1963 0.1963
Echinococcus multilocularis fk506 binding protein 0.0793 1 1
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0793 1 1
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.026 0.1963 0.1963
Trichomonas vaginalis cAMP/cGMP cyclic nucleotide phosphodiesterase, putative 0.026 0.1963 0.1963
Trichomonas vaginalis cAMP and cAMP-inhibited cGMP 3,5-cyclic phosphodiesterase, putative 0.0166 0.0548 0.0548
Loa Loa (eye worm) hypothetical protein 0.0684 0.8354 0.8354
Schistosoma mansoni immunophilin 0.0793 1 1
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 0.0793 1 1
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0793 1 1
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0684 0.8354 0.8354
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.0793 1 0.5
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.026 0.1963 0.1963
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase FKBP35 0.0793 1 0.5
Loa Loa (eye worm) FKBP5 protein 0.0793 1 1
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.026 0.1963 0.1963
Mycobacterium ulcerans FK-506 binding protein, peptidyl-prolyl cis-trans isomerase 0.0793 1 0.5
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.026 0.1963 0.1963
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.026 0.1963 0.1963
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.026 0.1963 0.1963
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.026 0.1963 0.1497
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 0.0793 1 1
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0793 1 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.026 0.1963 0.1963
Leishmania major peptidylprolyl isomerase-like protein 0.0793 1 1
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, putative 0.0793 1 0.5
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 0.0793 1 1
Schistosoma mansoni retinal rod rhodopsin-sensitive cgmp 3'5'-cyclic phosphodiesterase 0.019 0.0912 0.0912
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.026 0.1963 0.1963
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.026 0.1963 0.1963
Schistosoma mansoni camp/cgmp cyclic nucleotide phosphodiesterase 0.026 0.1963 0.1963
Trichomonas vaginalis conserved hypothetical protein 0.0224 0.1417 0.1417
Trichomonas vaginalis conserved hypothetical protein 0.026 0.1963 0.1963
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.026 0.1963 0.1963
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.026 0.1963 0.1963
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0793 1 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.026 0.1963 0.1963
Toxoplasma gondii hypothetical protein 0.0224 0.1417 0.5
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.026 0.1963 0.1963
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.026 0.1963 0.1963
Trichomonas vaginalis retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase, putative 0.019 0.0912 0.0912
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0684 0.8354 0.8354
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A 0.0793 1 1
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.026 0.1963 0.1963
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.0793 1 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.026 0.1963 0.1963
Plasmodium vivax 70 kDa peptidylprolyl isomerase, putative 0.0793 1 0.5
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB) 0.0793 1 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0224 0.1417 0.1417
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.026 0.1963 0.1963
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.026 0.1963 0.1963
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0793 1 1
Brugia malayi hypothetical protein 0.019 0.0912 0.0912
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.026 0.1963 0.1963
Schistosoma mansoni immunophilin 0.0684 0.8354 0.8354
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.026 0.1963 0.1497
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.026 0.1963 0.1963
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0166 0.0548 0.0548
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.026 0.1963 0.1963
Echinococcus multilocularis dual 3',5' cyclic AMP and GMP phosphodiesterase 0.026 0.1963 0.1963
Echinococcus granulosus dual 3'5' cyclic AMP and GMP phosphodiesterase 0.026 0.1963 0.1963
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.026 0.1963 0.1963
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.026 0.1963 0.1963
Trypanosoma brucei FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0793 1 1
Trichomonas vaginalis fk506-binding protein, putative 0.0793 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 3 nM Compound was tested for its cytotoxicity by inhibiting the growth of A-549 cell line after 72 h ChEMBL. 15225730
IC50 (functional) = 3 nM Compound was tested for its cytotoxicity by inhibiting the growth of MCF-7 cell line after 72 h ChEMBL. 15225730
IC50 (functional) > 3 nM Compound was tested for its cytotoxicity by inhibiting the growth of A-549 cell line after 72 h ChEMBL. 15225730
IC50 (functional) = 3 nM Compound was tested for its cytotoxicity by inhibiting the growth of MCF-7 cell line after 72 h ChEMBL. 15225730

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 15225730

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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