Detailed information for compound 36188

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 478.583 | Formula: C18H30N4O7S2
  • H donors: 5 H acceptors: 6 LogP: -3.18 Rotable bonds: 19
    Rule of 5 violations (Lipinski): 1
  • SMILES: CSCCC(C(=O)NC(C(=O)NC(C(=O)O)CCSC)CNC(=O)/C=C\C(=O)OC)N
  • InChi: 1S/C18H30N4O7S2/c1-29-15(24)5-4-14(23)20-10-13(22-16(25)11(19)6-8-30-2)17(26)21-12(18(27)28)7-9-31-3/h4-5,11-13H,6-10,19H2,1-3H3,(H,20,23)(H,21,26)(H,22,25)(H,27,28)/b5-4+
  • InChiKey: AYQKATWABFCAFH-SNAWJCMRSA-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
Trypanosoma brucei ingi protein (ORF1) 0.057 0.1412 0.2059
Trypanosoma cruzi ribonuclease H1, putative 0.0514 0.1252 0.5782
Schistosoma mansoni phosphoglucomutase 0.0514 0.1252 0.1252
Trichomonas vaginalis Clan CD, family C13, legumain-like cysteine peptidase 0.3608 1 1
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0164 0.0264 0.0264
Brugia malayi RNase H family protein 0.0514 0.1252 0.1252
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0164 0.0264 0.0264
Schistosoma mansoni hemoglobinase (C13 family) 0.3608 1 1
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.1025 0.2696 0.6861
Loa Loa (eye worm) phosphatidylinositol 3 0.0166 0.0269 0.0269
Trichomonas vaginalis Clan CD, family C13, legumain-like cysteine peptidase 0.3608 1 1
Loa Loa (eye worm) hypothetical protein 0.0837 0.2166 0.2166
Echinococcus multilocularis dual 3',5' cyclic AMP and GMP phosphodiesterase 0.0164 0.0264 0.0673
Loa Loa (eye worm) phosphatidylinositol 3 0.0913 0.2382 0.2382
Echinococcus multilocularis cAMP and cAMP inhibited cGMP 3',5' cyclic 0.1461 0.393 1
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0164 0.0264 0.0264
Schistosoma mansoni phosphoglucomutase 0.0514 0.1252 0.1252
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0545 0.134 0.6185
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0164 0.0264 0.0264
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0182 0.0315 0.0315
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0182 0.0315 0.1452
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0164 0.0264 0.1221
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0164 0.0264 0.1221
Entamoeba histolytica hypothetical protein 0.0434 0.1025 0.4732
Trichomonas vaginalis Clan CD, family C13, legumain-like cysteine peptidase 0.3608 1 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0164 0.0264 0.0264
Trichomonas vaginalis conserved hypothetical protein 0.0164 0.0264 0.0264
Trichomonas vaginalis cAMP/cGMP cyclic nucleotide phosphodiesterase, putative 0.0164 0.0264 0.0264
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0164 0.0264 0.0264
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0182 0.0315 0.0459
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.1025 0.2696 0.2696
Brugia malayi RNase H family protein 0.0514 0.1252 0.1252
Trichomonas vaginalis Clan CD, family C13, legumain-like cysteine peptidase 0.3608 1 1
Plasmodium vivax hypothetical protein, conserved 0.0119 0.0135 0.0623
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0182 0.0315 0.0315
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0164 0.0264 0.0264
Trypanosoma brucei retrotransposon hot spot protein 4 (RHS4), interrupted 0.057 0.1412 0.2059
Schistosoma mansoni family C13 non-peptidase homologue (C13 family) 0.3608 1 1
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0164 0.0264 0.0264
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0545 0.134 0.6185
Trichomonas vaginalis Clan CD, family C13, legumain-like cysteine peptidase 0.3608 1 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0164 0.0264 0.0264
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0164 0.0264 0.0264
Echinococcus granulosus dual 3'5' cyclic AMP and GMP phosphodiesterase 0.0164 0.0264 0.0673
Trichomonas vaginalis ribonuclease H1, putative 0.0514 0.1252 0.1252
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0164 0.0264 0.0264
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.0164 0.0264 0.0264
Toxoplasma gondii hypothetical protein 0.0119 0.0135 0.0623
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0164 0.0264 0.0264
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0164 0.0264 0.0264
Trypanosoma cruzi ribonuclease H1, putative 0.0514 0.1252 0.5782
Toxoplasma gondii GAF domain-containing protein 0.0119 0.0135 0.0623
Trypanosoma brucei ribonuclease H1 0.0514 0.1252 0.1826
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0164 0.0264 0.0264
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0164 0.0264 0.0264
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0164 0.0264 0.0264
Loa Loa (eye worm) hypothetical protein 0.0164 0.0264 0.0264
Giardia lamblia Ribonuclease H 0.0514 0.1252 0.5446
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.1025 0.2696 0.6861
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0263 0.0543 0.1909
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0182 0.0315 0.0315
Toxoplasma gondii ribonuclease HI protein 0.0514 0.1252 0.5782
Trichomonas vaginalis Clan CD, family C13, legumain-like cysteine peptidase 0.0837 0.2166 0.2166
Schistosoma mansoni cgmp-dependent 35-cyclic phosphodiesterase 0.0164 0.0264 0.0264
Giardia lamblia GPI-anchor transamidase, putative 0.0837 0.2166 1
Toxoplasma gondii peptidase c13 family protein 0.0837 0.2166 1
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0164 0.0264 0.1221
Trypanosoma brucei ingi protein (ORF1) 0.057 0.1412 0.2059
Echinococcus granulosus cAMP and cAMP inhibited cGMP 3'5' cyclic 0.1461 0.393 1
Trichomonas vaginalis conserved hypothetical protein 0.0119 0.0135 0.0135
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0545 0.134 0.134
Mycobacterium tuberculosis Probable oxidoreductase 0.0271 0.0565 1
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0353 0.0797 0.2028
Trichomonas vaginalis conserved hypothetical protein 0.0119 0.0135 0.0135
Trichomonas vaginalis Clan CD, family C13, legumain-like cysteine peptidase 0.3608 1 1
Plasmodium vivax GPI-anchor transamidase, putative 0.0837 0.2166 1
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0164 0.0264 0.0264
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0242 0.0482 0.2227
Schistosoma mansoni glycosylphosphatidylinositol:protein transamidase (C13 family) 0.0837 0.2166 0.2166
Trypanosoma brucei GPI-anchor transamidase subunit 8 (GPI8) 0.0837 0.2166 0.3158
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0182 0.0315 0.1452
Plasmodium falciparum GAF domain-related protein, putative 0.0119 0.0135 0.0623
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0164 0.0264 0.0264
Brugia malayi GPI-anchor transamidase 0.0837 0.2166 0.2166
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0182 0.0315 0.1452
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0164 0.0264 0.0264
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0164 0.0264 0.0264
Loa Loa (eye worm) hypothetical protein 0.1415 0.3801 0.3801
Entamoeba histolytica GPI-anchor transamidase, putative 0.0837 0.2166 1
Wolbachia endosymbiont of Brugia malayi ribonuclease HI 0.0514 0.1252 0.5
Echinococcus multilocularis ribonuclease H1 0.0514 0.1252 0.3187
Mycobacterium ulcerans short chain dehydrogenase 0.0271 0.0565 1
Loa Loa (eye worm) hypothetical protein 0.0192 0.0342 0.0342
Plasmodium falciparum GPI-anchor transamidase, putative 0.0837 0.2166 1
Onchocerca volvulus Legumain homolog 0.3608 1 1
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0545 0.134 0.134
Trichomonas vaginalis conserved hypothetical protein 0.0119 0.0135 0.0135
Brugia malayi Probable 3',5'-cyclic phosphodiesterase C32E12.2, putative 0.1461 0.393 0.393
Trichomonas vaginalis Clan CD, family C13, legumain-like cysteine peptidase 0.3608 1 1
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0164 0.0264 0.0264
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0545 0.134 0.6185
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0164 0.0264 0.0264
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0164 0.0264 0.0264
Trichomonas vaginalis conserved hypothetical protein 0.0119 0.0135 0.0135
Trypanosoma cruzi cysteine peptidase, Clan CD, family C13, putative 0.0837 0.2166 1
Trypanosoma brucei cAMP-specific phosphodiesterase 0.0164 0.0264 0.0385
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0374 0.0857 0.0857
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.0166 0.0269 0.1242
Loa Loa (eye worm) peptidase C13 family protein 0.3608 1 1
Leishmania major GPI-anchor transamidase subunit 8 (GPI8), putative 0.0837 0.2166 1
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0529 0.1294 0.5974
Schistosoma mansoni camp/cgmp cyclic nucleotide phosphodiesterase 0.0164 0.0264 0.0264
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.0164 0.0264 0.0264
Loa Loa (eye worm) hypothetical protein 0.1296 0.3465 0.3465
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0353 0.0797 0.0797
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0164 0.0264 0.0264
Toxoplasma gondii hypothetical protein 0.0119 0.0135 0.0623
Trichomonas vaginalis Clan CD, family C13, legumain-like cysteine peptidase 0.0837 0.2166 0.2166
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.048 0.1156 0.1156
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0182 0.0315 0.0315
Treponema pallidum ribonuclease H (rnhA) 0.0514 0.1252 0.5
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0164 0.0264 0.0264
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0545 0.134 0.134
Trypanosoma brucei unspecified product 0.057 0.1412 0.2059
Trypanosoma brucei RNA helicase, putative 0.2497 0.686 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0164 0.0264 0.0264
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0434 0.1025 0.4732
Schistosoma mansoni hypothetical protein 0.2497 0.686 0.686
Echinococcus granulosus ribonuclease H1 0.0514 0.1252 0.3187
Loa Loa (eye worm) hypothetical protein 0.0353 0.0797 0.0797
Brugia malayi RNase H family protein 0.0514 0.1252 0.1252
Echinococcus multilocularis GPI anchor transamidase 0.0837 0.2166 0.5512
Trichomonas vaginalis Clan CD, family C13, legumain-like cysteine peptidase 0.0837 0.2166 0.2166
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0353 0.0797 0.2028
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0182 0.0315 0.0315
Echinococcus granulosus GPI anchor transamidase 0.0837 0.2166 0.5512
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0374 0.0857 0.0857
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0164 0.0264 0.0264
Trypanosoma brucei cAMP-specific phosphodiesterase 0.0164 0.0264 0.0385
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0164 0.0264 0.0264
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0545 0.134 0.134
Schistosoma mansoni hypothetical protein 0.2771 0.7633 0.7633
Mycobacterium leprae conserved hypothetical protein 0.0119 0.0135 0.5
Trypanosoma brucei hypothetical protein, conserved 0.057 0.1412 0.2059
Schistosoma mansoni phosphoglucomutase 0.0514 0.1252 0.1252
Leishmania major ribonuclease H1, putative 0.0514 0.1252 0.5782
Schistosoma mansoni hemoglobinase (C13 family) 0.3608 1 1
Toxoplasma gondii hypothetical protein 0.0119 0.0135 0.0623
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0164 0.0264 0.0264

Activities

Activity type Activity value Assay description Source Reference
Cleavage rate (functional) = 4.8 nM min-1 mg-1 Tested for its intracellular cleavage rate in Candida albicans ATCC 26278. ChEMBL. 2104933
MIC (functional) = 0.15 ug ml-1 In vitro antifungal activity against 16 clinical strains of Candida albicans . ChEMBL. 2104933
MIC (functional) = 0.3 ug ml-1 In vitro antifungal activity against Candida albicans ATCC 26278. ChEMBL. 2104933
MIC (functional) = 50 ug ml-1 In vitro antifungal activity against Saccharomyces cerevisiae ATCC 9763. ChEMBL. 2104933
MIC (functional) = 110 ug ml-1 In vitro antifungal activity against Candida epidermidis OBS 6023. ChEMBL. 2104933
Transport rate (functional) = 2 nM min-1 mg-1 Tested for its rate of transport in Candida albicans ATCC 26278. ChEMBL. 2104933

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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