Detailed information for compound 1273908

Basic information

Technical information
  • TDR Targets ID: 1273908
  • Name: SMR000455862
  • MW: 342.48 | Formula: C14H22N4O2S2
  • H donors: 1 H acceptors: 2 LogP: 2.41 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(N=C(Nc1ccc(cc1)S(=O)(=O)N1CCCCC1)S)C
  • InChi: 1S/C14H22N4O2S2/c1-17(2)16-14(21)15-12-6-8-13(9-7-12)22(19,20)18-10-4-3-5-11-18/h6-9H,3-5,10-11H2,1-2H3,(H2,15,16,21)
  • InChiKey: PBKMOQKLVMSLBX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • ZINC00136844
  • Oprea1_298008
  • MLS000849844
  • N1-[4-(piperidinosulfonyl)phenyl]-2,2-dimethylhydrazine-1-carbothioamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references

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
Loa Loa (eye worm) angiotensin-converting enzyme family protein 0.143 1 1
Loa Loa (eye worm) hypothetical protein 0.0214 0.077 0.0429
Loa Loa (eye worm) hypothetical protein 0.032 0.157 0.1259
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.016 0.0357 0.5
Trypanosoma cruzi Aminopeptidase M1, putative 0.016 0.0357 0.5
Loa Loa (eye worm) hypothetical protein 0.0327 0.1628 0.1318
Loa Loa (eye worm) hypothetical protein 0.032 0.157 0.1259
Loa Loa (eye worm) hypothetical protein 0.0327 0.1628 0.1318
Schistosoma mansoni family M13 non-peptidase homologue (M13 family) 0.0218 0.08 0.3296
Loa Loa (eye worm) hypothetical protein 0.0327 0.1628 0.1318
Echinococcus multilocularis aminopeptidase N 0.0543 0.3266 1
Onchocerca volvulus 0.0214 0.077 0.1422
Brugia malayi Peptidase family M1 containing protein 0.0543 0.3266 0.3018
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0218 0.08 0.3296
Entamoeba histolytica aminopeptidase, putative 0.016 0.0357 0.5
Schistosoma mansoni neprilysin-2 (M13 family) 0.0218 0.08 0.3296
Mycobacterium tuberculosis Probable zinc metalloprotease Zmp1 0.0433 0.2428 0.5
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.016 0.0357 0.5
Trypanosoma brucei Aminopeptidase M1, putative 0.016 0.0357 0.5
Loa Loa (eye worm) hypothetical protein 0.0433 0.2428 0.2148
Loa Loa (eye worm) hypothetical protein 0.0327 0.1628 0.1318
Loa Loa (eye worm) hypothetical protein 0.0433 0.2428 0.2148
Brugia malayi Peptidase family M13 containing protein 0.0433 0.2428 0.2148
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.016 0.0357 0.1468
Loa Loa (eye worm) hypothetical protein 0.0433 0.2428 0.2148
Loa Loa (eye worm) peptidase family M13 containing protein 0.032 0.157 0.1259
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.016 0.0357 0.5
Mycobacterium ulcerans zinc metalloprotease 0.0433 0.2428 1
Echinococcus granulosus aminopeptidase N 0.0543 0.3266 1
Loa Loa (eye worm) hypothetical protein 0.0487 0.284 0.2575
Onchocerca volvulus 0.0543 0.3266 1
Toxoplasma gondii peptidase family M13 protein 0.0433 0.2428 0.5
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0433 0.2428 1
Schistosoma mansoni Nep2 peptidase (M13 family) 0.0218 0.08 0.3296
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.016 0.0357 0.5
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0218 0.08 0.3296
Loa Loa (eye worm) peptidase family M1 containing protein 0.044 0.2479 0.2201
Loa Loa (eye worm) hypothetical protein 0.0327 0.1628 0.1318
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.016 0.0357 0.5
Loa Loa (eye worm) hypothetical protein 0.032 0.157 0.1259
Brugia malayi Hypothetical zinc metalloproteinase T16A9.4 0.0433 0.2428 0.2148
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.016 0.0357 0.5
Loa Loa (eye worm) hypothetical protein 0.0327 0.1628 0.1318
Echinococcus multilocularis endothelin converting enzyme 1 0.0433 0.2428 0.7118
Trypanosoma cruzi aminopeptidase, putative 0.016 0.0357 0.5
Echinococcus granulosus endothelin converting enzyme 1 0.0433 0.2428 0.7118
Loa Loa (eye worm) hypothetical protein 0.032 0.157 0.1259
Mycobacterium leprae probable zinc metalloprotease 0.0433 0.2428 0.5
Trypanosoma brucei Aminopeptidase M1, putative 0.016 0.0357 0.5
Loa Loa (eye worm) hypothetical protein 0.0383 0.2053 0.1759
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.016 0.0357 0.1468
Loa Loa (eye worm) peptidase family M13 containing protein 0.032 0.157 0.1259

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 2.8184 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 5.6234 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 23.1093 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ] 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.