Detailed information for compound 1617725

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 368.497 | Formula: C14H16N4O2S3
  • H donors: 0 H acceptors: 1 LogP: 3.61 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)/N=c/1\ss/c(=N\C(=S)N(C)C)/n1c1ccccc1
  • InChi: 1S/C14H16N4O2S3/c1-4-20-14(19)16-13-18(10-8-6-5-7-9-10)12(22-23-13)15-11(21)17(2)3/h5-9H,4H2,1-3H3/b15-12-,16-13-
  • InChiKey: OCCPLNGXISLYIY-BNXAACBSSA-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
Plasmodium vivax unspecified product 0.0386 0.2819 0.2819
Loa Loa (eye worm) hypothetical protein 0.05 0.5104 0.5104
Plasmodium vivax vivapain-1 0.0386 0.2819 0.2819
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.05 0.5104 0.5104
Trypanosoma cruzi cysteine peptidase, putative 0.0386 0.2819 0.2819
Echinococcus granulosus cathepsin l1 0.05 0.5104 0.4735
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0386 0.2819 0.2819
Trypanosoma cruzi cysteine protease, putative 0.0386 0.2819 0.2819
Plasmodium vivax vivapain-3 0.0386 0.2819 0.2819
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.028 0.07 0.07
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0386 0.2819 0.2819
Brugia malayi Papain family cysteine protease containing protein 0.0386 0.2819 0.2819
Schistosoma mansoni cathepsin F (C01 family) 0.05 0.5104 0.5104
Brugia malayi Cathepsin L-like cysteine proteinase 0.05 0.5104 0.5104
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.028 0.07 0.07
Trypanosoma cruzi cysteine proteinase, putative 0.0386 0.2819 0.2819
Echinococcus granulosus cathepsin L cysteine protease 0.0386 0.2819 0.2279
Brugia malayi Papain family cysteine protease containing protein 0.0386 0.2819 0.2819
Loa Loa (eye worm) hypothetical protein 0.028 0.07 0.07
Trypanosoma cruzi cysteine proteinase, putative 0.0386 0.2819 0.2819
Brugia malayi Cathepsin L-like precursor 0.05 0.5104 0.5104
Echinococcus granulosus cysteine protease 0.0386 0.2819 0.2279
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.05 0.5104 0.3182
Brugia malayi cathepsin L-like precursor 0.05 0.5104 0.5104
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.05 0.5104 0.3182
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.028 0.07 0.07
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.028 0.07 0.07
Loa Loa (eye worm) hypothetical protein 0.05 0.5104 0.5104
Trypanosoma cruzi cysteine peptidase (N-terminal), putative 0.0386 0.2819 0.2819
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0386 0.2819 0.2819
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.028 0.07 0.07
Brugia malayi Cathepsin L-like precursor 0.05 0.5104 0.5104
Entamoeba histolytica cysteine proteinase, putative 0.05 0.5104 0.3182
Brugia malayi cathepsin B-like cysteine proteinase 0.028 0.07 0.07
Loa Loa (eye worm) hypothetical protein 0.05 0.5104 0.5104
Echinococcus multilocularis cathepsin L 0.0386 0.2819 0.2279
Echinococcus granulosus cathepsin L 0.0386 0.2819 0.2279

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -5.581 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.588 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.39 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.283 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.171 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference

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

No literature references available for this target.

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