Detailed information for compound 307121

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 186.231 | Formula: C7H10N2O2S
  • H donors: 2 H acceptors: 4 LogP: 0.67 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(Cc1cnc(nc1O)S)O
  • InChi: 1S/C7H10N2O2S/c1-4(10)2-5-3-8-7(12)9-6(5)11/h3-4,10H,2H2,1H3,(H2,8,9,11,12)
  • InChiKey: PCTHSVJXJZTNSV-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
Trichomonas vaginalis chromobox protein, putative 0.004 0.4476 0.4776
Echinococcus granulosus histone lysine methyltransferase setb 0.0016 0.0294 0.0058
Plasmodium vivax vivapain-2 0.0016 0.0242 0.5
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0056 0.7437 0.8116
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0016 0.0294 0.0323
Trypanosoma cruzi cysteine peptidase, putative 0.0016 0.0242 0.0298
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.006 0.8123 1
Trypanosoma cruzi cysteine peptidase, putative 0.006 0.8123 1
Schistosoma mansoni chromobox protein 0.0066 0.9108 1
Schistosoma mansoni zinc finger protein 0.0018 0.0717 0.0787
Toxoplasma gondii cathepsin CPL 0.0016 0.0242 0.5
Schistosoma mansoni methyl-cpg binding protein mbd 0.0016 0.0294 0.0323
Schistosoma mansoni cathepsin F (C01 family) 0.0016 0.0242 0.0266
Brugia malayi Heterochromatin protein 1 0.0066 0.9108 0.9085
Schistosoma mansoni chromobox protein 0.0066 0.9108 1
Loa Loa (eye worm) hypothetical protein 0.0029 0.2566 0.257
Schistosoma mansoni cathepsin F (C01 family) 0.0016 0.0242 0.0266
Plasmodium falciparum cysteine proteinase falcipain 2a 0.0016 0.0242 0.5
Schistosoma mansoni bromodomain containing protein 0.006 0.8037 0.8825
Brugia malayi Bromodomain containing protein 0.0036 0.3853 0.37
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0055 0.7196 0.8859
Plasmodium vivax vivapain-2 0.0016 0.0242 0.5
Echinococcus multilocularis chromobox protein 1 0.0066 0.9108 1
Trichomonas vaginalis chromobox protein, putative 0.004 0.4476 0.4776
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0034 0.3456 0.3625
Leishmania major cathepsin L-like protease 0.0016 0.0242 0.0298
Schistosoma mansoni hypothetical protein 0.0019 0.0894 0.0981
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0016 0.0294 0.0058
Trichomonas vaginalis conserved hypothetical protein 0.0026 0.2069 0.2061
Entamoeba histolytica cysteine proteinase, putative 0.0016 0.0242 0.5
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.006 0.8123 1
Leishmania major cathepsin L-like protease 0.006 0.8123 1
Brugia malayi PHD-finger family protein 0.0023 0.161 0.1402
Loa Loa (eye worm) hypothetical protein 0.0036 0.3864 0.4006
Entamoeba histolytica cysteine proteinase, putative 0.0016 0.0242 0.5
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0037 0.3979 0.8827
Leishmania major cathepsin L-like protease 0.0016 0.0242 0.0298
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0034 0.3456 0.3625
Trichomonas vaginalis chromobox protein, putative 0.0066 0.9108 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0016 0.0294 0.0323
Leishmania major cathepsin L-like protease 0.0016 0.0242 0.0298
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.006 0.8123 1
Trypanosoma cruzi cysteine peptidase, putative 0.006 0.8123 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0056 0.7437 0.8116
Onchocerca volvulus 0.0029 0.2566 0.5489
Echinococcus multilocularis zinc finger protein 0.0018 0.0717 0.0535
Onchocerca volvulus Heterochromatin protein 1 homolog 0.004 0.4476 1
Entamoeba histolytica cysteine protease, putative 0.0016 0.0242 0.5
Echinococcus granulosus fetal alzheimer antigen falz 0.0021 0.1214 0.1096
Echinococcus granulosus methyl CpG binding domain protein 2 0.0016 0.0294 0.0058
Trichomonas vaginalis chromobox protein, putative 0.0066 0.9108 1
Echinococcus granulosus chromobox protein 1 0.0066 0.9108 1
Loa Loa (eye worm) hypothetical protein 0.0067 0.9283 1
Loa Loa (eye worm) PHD-finger family protein 0.0019 0.0894 0.0721
Loa Loa (eye worm) hypothetical protein 0.0037 0.3979 0.4133
Loa Loa (eye worm) hypothetical protein 0.0038 0.4261 0.4445
Leishmania major cathepsin L-like protease 0.006 0.8123 1
Trypanosoma cruzi cysteine peptidase, putative 0.006 0.8123 1
Echinococcus multilocularis chromobox protein 1 0.0066 0.9108 1
Brugia malayi chromobox protein homolog 3 0.0037 0.3979 0.383
Loa Loa (eye worm) hypothetical protein 0.004 0.4581 0.4799
Loa Loa (eye worm) hypothetical protein 0.0016 0.0294 0.0057
Leishmania major cathepsin L-like protease 0.0016 0.0242 0.0298
Loa Loa (eye worm) bromodomain containing protein 0.0017 0.0397 0.0171
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.006 0.8123 1
Trichomonas vaginalis conserved hypothetical protein 0.0037 0.3979 0.4215
Trypanosoma cruzi cruzipain precursor, putative 0.006 0.8123 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.006 0.8123 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.006 0.8123 1
Trypanosoma cruzi major cysteine proteinase, putative 0.0047 0.5836 0.7185
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0021 0.1214 0.1096
Leishmania major cathepsin L-like protease 0.006 0.8123 1
Leishmania major cathepsin L-like protease 0.0016 0.0242 0.0298
Schistosoma mansoni methyl-cpg binding protein mbd 0.0016 0.0294 0.0323
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0021 0.1214 0.1332
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.006 0.8123 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.006 0.8123 1
Plasmodium falciparum cysteine proteinase falcipain 2b 0.0016 0.0242 0.5
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.006 0.8123 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.006 0.8123 1
Loa Loa (eye worm) heterochromatin protein 1 0.0066 0.9108 0.9805
Plasmodium falciparum cysteine proteinase falcipain 3 0.0016 0.0242 0.5
Echinococcus granulosus zinc finger protein 0.0018 0.0717 0.0535
Echinococcus granulosus chromobox protein 1 0.0066 0.9108 1
Echinococcus multilocularis methyl CpG binding domain protein 2 0.0016 0.0294 0.0058
Trichomonas vaginalis conserved hypothetical protein 0.0037 0.3979 0.4215
Trichomonas vaginalis conserved hypothetical protein 0.0026 0.2069 0.2061
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.006 0.8123 1
Leishmania major cysteine peptidase A (CPA) 0.0016 0.0242 0.0298

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = 106 % Growth inhibition of Cloudman S91 Melanoma cells at 10 microM drug concentration. ChEMBL. 7120285
Inhibition (functional) = 106 % Growth inhibition of Cloudman S91 Melanoma cells at 10 microM drug concentration. ChEMBL. 7120285
Inhibition (functional) = 134 % Growth inhibition of Cloudman S91 Melanoma cells at 1 microM drug concentration. ChEMBL. 7120285
Inhibition (functional) = 134 % Growth inhibition of Cloudman S91 Melanoma cells at 1 microM drug concentration. ChEMBL. 7120285

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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