Detailed information for compound 1382899

Basic information

Technical information
  • TDR Targets ID: 1382899
  • Name: ZINC02622760
  • MW: 356.439 | Formula: C19H20N2O3S
  • H donors: 0 H acceptors: 3 LogP: 3.45 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(OCC(=O)c1cc(n(c1C)C)C)CCc1nc2c(s1)cccc2
  • InChi: 1S/C19H20N2O3S/c1-12-10-14(13(2)21(12)3)16(22)11-24-19(23)9-8-18-20-15-6-4-5-7-17(15)25-18/h4-7,10H,8-9,11H2,1-3H3
  • InChiKey: HRHUKLSCXXGYJL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • MLS000058415
  • SMR000064073
  • T5262261

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0027 0 0.5
Echinococcus multilocularis prolyl endopeptidase 0.026 0.289 0.289
Trypanosoma brucei serine peptidase, clan SC, family S9A-like protein 0.0103 0.0945 0.3271
Trypanosoma cruzi oligopeptidase b 0.0103 0.0945 0.3271
Giardia lamblia Alanyl dipeptidyl peptidase 0.0027 0 0.5
Entamoeba histolytica prolyl oligopeptidase family protein 0.0027 0 0.5
Trypanosoma cruzi prolyl endopeptidase 0.026 0.289 1
Entamoeba histolytica prolyl oligopeptidase family protein 0.0027 0 0.5
Trypanosoma brucei prolyl oligopeptidase, putative 0.0103 0.0945 0.3271
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0027 0 0.5
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.026 0.289 0.289
Trypanosoma cruzi oligopeptidase b 0.0103 0.0945 0.3271
Trypanosoma cruzi oligopeptidase B-like protein, putative 0.0103 0.0945 0.3271
Trypanosoma brucei prolyl endopeptidase 0.026 0.289 1
Loa Loa (eye worm) hypothetical protein 0.026 0.289 1
Mycobacterium tuberculosis Probable protease II PtrBa [first part] (oligopeptidase B) 0.0233 0.2551 1
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative 0.026 0.289 1
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.0103 0.0945 0.5
Trichomonas vaginalis Clan SC, family S9, acylaminoacyl-peptidase-like serine peptidase 0.0027 0 0.5
Schistosoma mansoni microtubule-associated protein tau 0.0833 1 1
Echinococcus granulosus prolyl endopeptidase 0.026 0.289 0.289
Onchocerca volvulus Prolyl endopeptidase homolog 0.026 0.289 1
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.026 0.289 0.289
Plasmodium vivax hypothetical protein, conserved 0.0027 0 0.5
Echinococcus multilocularis microtubule associated protein 2 0.0833 1 1
Giardia lamblia Alanyl dipeptidyl peptidase 0.0027 0 0.5
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0103 0.0945 0.5
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0027 0 0.5
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0809 0.9692 0.9692
Plasmodium falciparum peptidase, putative 0.0027 0 0.5
Leishmania major oligopeptidase b 0.0103 0.0945 0.3271
Leishmania major oligopeptidase B-like protein,serine peptidase, clan SC, family S9A-like protein 0.0103 0.0945 0.3271
Trichomonas vaginalis conserved hypothetical protein 0.0027 0 0.5
Toxoplasma gondii prolyl endopeptidase 0.026 0.289 1
Entamoeba histolytica prolyl oligopeptidase family protein 0.0027 0 0.5
Brugia malayi prolyl oligopeptidase family protein 0.026 0.289 1
Trypanosoma cruzi serine peptidase, clan SC, family S9A-like protein, putative 0.0103 0.0945 0.3271
Trypanosoma brucei oligopeptidase b 0.0103 0.0945 0.3271
Entamoeba histolytica hypothetical protein, conserved 0.0027 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (binding) = 2.8184 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) = 7.0795 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 22.3872 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 32.6294 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 37.933 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 95.2834 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (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.

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