Detailed information for compound 948050

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 406.585 | Formula: C21H34N4O2S
  • H donors: 0 H acceptors: 3 LogP: 2.91 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN1CC(C1)S(=O)(=O)c1ccc2c(c1)nc(n2CCN(C)C)CC(C)(C)C
  • InChi: 1S/C21H34N4O2S/c1-7-24-14-17(15-24)28(26,27)16-8-9-19-18(12-16)22-20(13-21(2,3)4)25(19)11-10-23(5)6/h8-9,12,17H,7,10-11,13-15H2,1-6H3
  • InChiKey: GPTAFFHSWDOBMS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cannabinoid receptor 2 (macrophage) Starlite/ChEMBL 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
Onchocerca volvulus 0.003 0.0019 0.5
Trypanosoma brucei trans-sialidase, putative 0.0318 0.2492 1
Onchocerca volvulus 0.003 0.0019 0.5
Echinococcus granulosus geminin 0.0176 0.1272 0.1255
Onchocerca volvulus 0.003 0.0019 0.5
Onchocerca volvulus 0.003 0.0019 0.5
Entamoeba histolytica protein tyrosine phosphatase, putative 0.003 0.0019 0.5
Schistosoma mansoni hypothetical protein 0.0176 0.1272 0.1255
Trypanosoma cruzi trans-sialidase, Group I, putative 0.0318 0.2492 1
Trypanosoma cruzi trans-sialidase, putative 0.0318 0.2492 0.9998
Onchocerca volvulus 0.003 0.0019 0.5
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0081 0.0457 0.0439
Onchocerca volvulus 4.1 G protein, putative homolog 0.003 0.0019 0.5
Echinococcus granulosus peptidase Clp S14 family 0.0053 0.0217 0.0198
Trypanosoma cruzi trans-sialidase, putative 0.0318 0.2492 1
Onchocerca volvulus 0.003 0.0019 0.5
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0053 0.0217 0.5
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.1191 1 1
Brugia malayi MH2 domain containing protein 0.0139 0.0953 0.0936
Onchocerca volvulus 0.003 0.0019 0.5
Onchocerca volvulus 0.003 0.0019 0.5
Schistosoma mansoni peptidase Clp (S14 family) 0.0081 0.0457 0.0439
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0081 0.0457 0.5
Entamoeba histolytica Pten 3-phosphoinositide phosphatase, putative 0.003 0.0019 0.5
Trypanosoma cruzi trans-sialidase, Group I, putative 0.0318 0.2492 1
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0081 0.0457 0.5
Trypanosoma brucei trans-sialidase, putative 0.0318 0.2492 1
Trypanosoma brucei trans-sialidase 0.0318 0.2492 1
Onchocerca volvulus 0.003 0.0019 0.5
Onchocerca volvulus 0.003 0.0019 0.5
Trypanosoma cruzi trans-sialidase, Group I, putative 0.0318 0.2492 1
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0081 0.0457 1
Trypanosoma brucei trans-sialidase, putative 0.0318 0.2492 1
Trypanosoma brucei trans-sialidase, putative 0.0318 0.2492 1
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0081 0.0457 0.0439
Trypanosoma cruzi trans-sialidase, Group I, putative 0.0318 0.2492 1
Onchocerca volvulus 0.003 0.0019 0.5
Onchocerca volvulus 0.003 0.0019 0.5
Onchocerca volvulus 0.003 0.0019 0.5
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0081 0.0457 0.5
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0053 0.0217 0.5
Trichomonas vaginalis Sialidase-1 precursor, putative 0.0607 0.4973 1
Onchocerca volvulus 0.003 0.0019 0.5
Onchocerca volvulus 0.003 0.0019 0.5
Echinococcus multilocularis geminin 0.0176 0.1272 0.1255
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0081 0.0457 0.5
Onchocerca volvulus 0.003 0.0019 0.5
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0081 0.0457 1
Trypanosoma cruzi trans-sialidase, Group I, putative 0.0318 0.2492 1
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0081 0.0457 1
Trichomonas vaginalis conserved hypothetical protein 0.0377 0.3002 0.6021
Trypanosoma cruzi trans-sialidase, Group I, putative 0.0318 0.2492 1
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0081 0.0457 1
Trypanosoma cruzi trans-sialidase, putative 0.0318 0.2492 1
Trypanosoma cruzi trans-sialidase, Group I, putative 0.0318 0.2492 1
Leishmania major protein-tyrosine phosphatase 1-like protein 0.003 0.0019 0.5
Trypanosoma cruzi trans-sialidase, putative 0.0318 0.2492 0.9998
Trypanosoma brucei trans-sialidase, putative 0.0318 0.2492 1
Onchocerca volvulus 0.003 0.0019 0.5
Loa Loa (eye worm) hypothetical protein 0.0081 0.0457 0.0439
Brugia malayi Probable ClpP-like protease 0.0081 0.0457 0.0439
Leishmania major tyrosine specific protein phosphatase, putative 0.003 0.0019 0.5
Echinococcus multilocularis peptidase Clp (S14 family) 0.0053 0.0217 0.0198
Onchocerca volvulus 0.003 0.0019 0.5
Onchocerca volvulus 0.003 0.0019 0.5
Trypanosoma cruzi trans-sialidase, putative 0.0318 0.2492 1
Schistosoma mansoni hypothetical protein 0.0176 0.1272 0.1255
Trypanosoma cruzi trans-sialidase, Group I, putative 0.0318 0.2492 1
Giardia lamblia Protein tyrosine phosphatase 0.003 0.0019 0.5
Loa Loa (eye worm) protein-tyrosine phosphatase 0.1191 1 1
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0081 0.0457 0.5
Entamoeba histolytica protein tyrosine phosphatase, putative 0.003 0.0019 0.5
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0081 0.0457 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0139 0.0953 0.0936
Trichomonas vaginalis conserved hypothetical protein 0.0607 0.4973 1
Onchocerca volvulus 0.003 0.0019 0.5
Onchocerca volvulus 0.003 0.0019 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0139 0.0953 0.0936
Trypanosoma cruzi trans-sialidase, Group I, putative 0.0318 0.2492 1
Trypanosoma cruzi trans-sialidase, Group I, putative 0.0318 0.2492 1
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0081 0.0457 1
Trypanosoma cruzi trans-sialidase, putative 0.0318 0.2492 0.9998
Trypanosoma cruzi trans-sialidase, putative 0.0318 0.2492 0.9998
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 0.1191 1 1
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0053 0.0217 0.4744
Trypanosoma cruzi trans-sialidase, Group I, putative 0.0318 0.2492 1
Onchocerca volvulus 0.003 0.0019 0.5
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.1191 1 1
Onchocerca volvulus 0.003 0.0019 0.5

Activities

Activity type Activity value Assay description Source Reference
CL (ADMET) = 16 ml/min.kg Intrinsic clearance in human liver microsomes ChEMBL. 25499880
EC50 (functional) = 16 nM Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production ChEMBL. 25499880
EC50 (functional) > 25000 nM Agonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production ChEMBL. 25499880

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

1 literature reference was collected for this gene.

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