Detailed information for compound 941076

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 379.861 | Formula: C17H18ClN3O3S
  • H donors: 1 H acceptors: 3 LogP: 4.71 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(CCNc1ccc(c2c1c(=O)c1ccccc1s2)[N+](=O)[O-])C.Cl
  • InChi: 1S/C17H17N3O3S.ClH/c1-19(2)10-9-18-12-7-8-13(20(22)23)17-15(12)16(21)11-5-3-4-6-14(11)24-17;/h3-8,18H,9-10H2,1-2H3;1H
  • InChiKey: AYTRJONFOQGXKE-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
Trypanosoma cruzi oligopeptidase B-like protein, putative 0.0501 0.0078 0.0222
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.3215 0.5754 1
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0464 0 0.5
Trypanosoma brucei prolyl oligopeptidase, putative 0.0501 0.0078 0.0222
Trypanosoma cruzi prolyl endopeptidase 0.0578 0.0239 0.068
Echinococcus multilocularis prolyl endopeptidase 0.0578 0.0239 0.0239
Trypanosoma cruzi oligopeptidase b 0.0501 0.0078 0.0222
Echinococcus multilocularis Dipeptidyl peptidase 9 0.2144 0.3514 0.3514
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.2144 0.3514 1
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.5246 1 1
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0501 0.0078 0.5
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0464 0 0.5
Entamoeba histolytica prolyl oligopeptidase family protein 0.0464 0 0.5
Entamoeba histolytica prolyl oligopeptidase family protein 0.0464 0 0.5
Trichomonas vaginalis Clan SC, family S9, acylaminoacyl-peptidase-like serine peptidase 0.0464 0 0.5
Trypanosoma brucei oligopeptidase b 0.0501 0.0078 0.0222
Brugia malayi prolyl oligopeptidase family protein 0.0578 0.0239 0.0239
Brugia malayi prolyl oligopeptidase family protein 0.2144 0.3514 0.3514
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0578 0.0239 0.0239
Loa Loa (eye worm) hypothetical protein 0.0578 0.0239 0.0239
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.3215 0.5754 1
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.2144 0.3514 1
Trypanosoma brucei prolyl endopeptidase 0.0578 0.0239 0.068
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.1925 0.3055 1
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.3215 0.5754 1
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.3215 0.5754 0.5
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0578 0.0239 0.0239
Entamoeba histolytica hypothetical protein, conserved 0.0464 0 0.5
Toxoplasma gondii prolyl endopeptidase 0.0578 0.0239 0.0782
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.2144 0.3514 0.3514
Trichomonas vaginalis conserved hypothetical protein 0.0464 0 0.5
Loa Loa (eye worm) prolyl oligopeptidase 0.5246 1 1
Echinococcus granulosus Dipeptidyl peptidase 9 0.2144 0.3514 0.3514
Loa Loa (eye worm) hypothetical protein 0.0683 0.0458 0.0458
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.2144 0.3514 1
Brugia malayi hypothetical protein 0.1461 0.2085 0.2085
Trypanosoma brucei serine peptidase, clan SC, family S9A-like protein 0.0501 0.0078 0.0222
Giardia lamblia Alanyl dipeptidyl peptidase 0.0464 0 0.5
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.3215 0.5754 1
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.5246 1 1
Trypanosoma cruzi serine peptidase, clan SC, family S9A-like protein, putative 0.0501 0.0078 0.0222
Trypanosoma cruzi oligopeptidase b 0.0501 0.0078 0.0222
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.3215 0.5754 1
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.5246 1 1
Chlamydia trachomatis oxoacyl-ACP synthase III 0.3215 0.5754 0.5
Echinococcus granulosus prolyl endopeptidase 0.0578 0.0239 0.0239
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.2144 0.3514 1
Giardia lamblia Alanyl dipeptidyl peptidase 0.0464 0 0.5
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.5246 1 1
Loa Loa (eye worm) hypothetical protein 0.1461 0.2085 0.2085
Entamoeba histolytica prolyl oligopeptidase family protein 0.0464 0 0.5
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.2144 0.3514 1
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative 0.0578 0.0239 0.0468
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.3215 0.5754 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0464 0 0.5

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -5.6 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) -5.575 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) -5.438 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) -5.416 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) -5.381 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
GI50 (functional) -5.37 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) -5.363 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) -5.351 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) -5.308 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5.295 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5.064 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

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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