Detailed information for compound 458617

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 170.229 | Formula: C8H10O2S
  • H donors: 1 H acceptors: 2 LogP: 1.53 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=C[C@@]1(C)SC(=O)C(=C1O)C
  • InChi: 1S/C8H10O2S/c1-4-8(3)6(9)5(2)7(10)11-8/h4,9H,1H2,2-3H3/t8-/m1/s1
  • InChiKey: MFDQNGORLCIWFD-MRVPVSSYSA-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
Mycobacterium ulcerans short chain dehydrogenase 0.2434 0.7998 0.5
Echinococcus multilocularis Zinc finger, PHD finger 0.042 0.1074 0.1062
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.0915 0.2778 0.2956
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0184 0.0264 0.0268
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.1383 0.4386 1
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.2832 0.9367 1
Mycobacterium tuberculosis Probable oxidoreductase 0.2434 0.7998 0.5
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.1011 0.3107 0.3307
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.1011 0.3107 0.3307
Echinococcus granulosus phosphatidylinositol 3 kinase catalytic subunit 0.042 0.1074 0.1062
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.3016 1 1
Giardia lamblia Phosphoinositide-3-kinase, class 3 0.0687 0.1992 0.4525
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0408 0.1034 0.1091
Entamoeba histolytica phosphatidylinositol 4-kinase, putative 0.0408 0.1034 0.1091
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.042 0.1074 0.1062
Trypanosoma cruzi phosphatidylinositol 4-kinase alpha, putative 0.0408 0.1034 0.1091
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.2832 0.9367 1
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.2736 0.9038 0.9649
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.2832 0.9367 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.1959 0.6365 0.679
Trypanosoma brucei phosphatidylinositol 4-kinase alpha, putative 0.0408 0.1034 0.3299
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.1011 0.3107 1
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.1974 0.6419 0.6848
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.1101 0.3417 0.3408
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.1954 0.6348 0.6343
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.1011 0.3107 0.3307
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.0369 0.09 0.0888
Loa Loa (eye worm) phosphatidylinositol 3 0.0111 0.0013 0.0017
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase 0.042 0.1074 1
Echinococcus granulosus phosphatidylinositol 4 kinase alpha 0.0408 0.1034 0.1022
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.2241 0.7334 0.7827
Echinococcus granulosus DNA dependent protein kinase catalytic subunit 0.0369 0.09 0.0888
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.1954 0.6348 0.6343
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.1011 0.3107 0.3307
Trichomonas vaginalis phosphatidylinositol 4-kinase, putative 0.0408 0.1034 0.1091
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.2832 0.9367 1
Plasmodium vivax phosphatidylinositol 3-kinase, putative 0.042 0.1074 0.5
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.2832 0.9367 1
Leishmania major phosphatidylinositol 4-kinase alpha, putative 0.0408 0.1034 0.9621
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.3016 1 1
Brugia malayi phosphatidylinositol 4-kinase, catalytic, alpha polypeptide 0.0408 0.1034 0.1091
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.2832 0.9367 1
Loa Loa (eye worm) hypothetical protein 0.0975 0.2984 0.3745
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.1265 0.3982 0.4243
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.1011 0.3107 0.3307
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.1096 0.34 0.3621
Plasmodium falciparum phosphatidylinositol 3-kinase 0.042 0.1074 0.5
Schistosoma mansoni phosphatidylinositol 4-kinase 0.0408 0.1034 0.1022
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.1974 0.6419 0.6848
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.2832 0.9367 1
Loa Loa (eye worm) hypothetical protein 0.1954 0.6348 0.7967
Loa Loa (eye worm) phosphatidylinositol 3 0.2425 0.7967 1
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.042 0.1074 0.1134
Loa Loa (eye worm) phosphatidylinositol 4-kinase type 3 alpha isoform 1 0.0408 0.1034 0.1298
Echinococcus multilocularis phosphatidylinositol 4 kinase alpha 0.0408 0.1034 0.1022
Loa Loa (eye worm) phosphatidylinositol 3 0.0915 0.2778 0.3487
Leishmania major phosphatidylinositol 3-kinase, putative 0.042 0.1074 1
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase 0.0408 0.1034 0.9621
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.1011 0.3107 0.3307
Entamoeba histolytica hypothetical protein 0.2241 0.7334 0.7827
Trypanosoma cruzi phosphatidylinositol 4-kinase alpha, putative 0.0408 0.1034 0.1091
Leishmania major hypothetical protein, conserved 0.0193 0.0293 0.2637
Entamoeba histolytica phosphatidylinositol-4,5-bisphosphate 3-kinase, putative 0.0408 0.1034 0.1091
Loa Loa (eye worm) phosphatidylinositol 3 0.0111 0.0013 0.0017

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 80 ug ml-1 Inhibition of type1 FAS in HepG2 cells ChEMBL. 17507223
MIC (functional) > 128 ug ml-1 Antimicrobial activity against Staphylococcus aureus ChEMBL. 17507223
MIC (functional) > 128 ug ml-1 Antimicrobial activity against Moraxella catarrhalis ATCC25238 ChEMBL. 17507223
MIC (functional) > 128 ug ml-1 Antimicrobial activity against Haemophilus influenzae IID983 ChEMBL. 17507223
MIC (functional) > 128 ug ml-1 Antimicrobial activity against Bacteroides fragilis GAI5560 ChEMBL. 17507223

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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