Detailed information for compound 1490409

Basic information

Technical information
  • TDR Targets ID: 1490409
  • Name: 4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo [3,2-e]pyrimidin-4-yl)-N-(phenylmethyl)pipera zine-1-carboxamide
  • MW: 421.558 | Formula: C23H27N5OS
  • H donors: 1 H acceptors: 3 LogP: 4.23 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1CCN(CC1)c1nc(C)nc2c1c1CCCCc1s2)NCc1ccccc1
  • InChi: 1S/C23H27N5OS/c1-16-25-21(20-18-9-5-6-10-19(18)30-22(20)26-16)27-11-13-28(14-12-27)23(29)24-15-17-7-3-2-4-8-17/h2-4,7-8H,5-6,9-15H2,1H3,(H,24,29)
  • InChiKey: YYCKOMWYJTYGLL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-(2-methyl-5,6,7,8-tetrahydrobenzothiopheno[3,2-e]pyrimidin-4-yl)-N-(phenylmethyl)piperazine-1-carboxamide
  • 4-(2-methyl-5,6,7,8-tetrahydrobenzothiopheno[3,2-e]pyrimidin-4-yl)-N-(phenylmethyl)-1-piperazinecarboxamide
  • N-(benzyl)-4-(2-methyl-5,6,7,8-tetrahydrobenzothiopheno[3,2-e]pyrimidin-4-yl)piperazine-1-carboxamide
  • ASN 05020914
  • ZINC01378879

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cannabinoid receptor 2 (macrophage) Starlite/ChEMBL No references
Homo sapiens G protein-coupled receptor 55 Starlite/ChEMBL No references
Homo sapiens cannabinoid receptor 1 (brain) 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
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.5172 1 0.5
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.3386 0.582 1
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.1232 0.0779 0.5
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.5172 1 0.5
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.1232 0.0779 0.5
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.1232 0.0779 0.5
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.1177 0.0649 0.5
Loa Loa (eye worm) prolyl oligopeptidase 0.3386 0.582 1
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.3386 0.582 0.5
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.5172 1 0.5
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.5172 1 0.5
Brugia malayi prolyl oligopeptidase family protein 0.3386 0.582 1
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.5172 1 0.5
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.5172 1 0.5
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.3386 0.582 1
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.3386 0.582 1
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.1232 0.0779 0.5
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.5172 1 0.5
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.1232 0.0779 0.5
Brugia malayi prolyl oligopeptidase family protein 0.1232 0.0779 0.1338

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) > 32 uM PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026] ChEMBL. No reference
EC50 (functional) > 32 uM PUBCHEM_BIOASSAY: SAR analysis of Agonists of the GPR35 Receptor using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026] ChEMBL. No reference
EC50 (functional) > 32 uM PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 2 using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026] ChEMBL. No reference
IC50 (functional) = 6.66 uM PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026] ChEMBL. No reference
IC50 (functional) = 13 uM PUBCHEM_BIOASSAY: SAR Analysis of Selective Antagonists of GPR55 using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026] ChEMBL. No reference
IC50 (functional) > 15.2 uM PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 2 using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026] ChEMBL. No reference
IC50 (functional) > 32 uM PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the GPR35 Receptor using an Image-Based Assay - Set 6. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026] 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.