Detailed information for compound 344974

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 512.426 | Formula: C22H19Cl2NO5S2
  • H donors: 1 H acceptors: 5 LogP: 4.62 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: Clc1ccc(c(c1)S(=O)(=O)c1ccc(cc1)Cl)C(=O)c1ccc(cc1)C(NS(=O)(=O)C)C
  • InChi: 1S/C22H19Cl2NO5S2/c1-14(25-31(2,27)28)15-3-5-16(6-4-15)22(26)20-12-9-18(24)13-21(20)32(29,30)19-10-7-17(23)8-11-19/h3-14,25H,1-2H3
  • InChiKey: SBTZNBAAKOUXPV-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
Schistosoma mansoni poly [ADP-ribose] polymerase 0.0084 0.4455 0.4662
Echinococcus granulosus poly (ADP ribose) polymerase 0.0047 0.1752 0.1833
Loa Loa (eye worm) hypothetical protein 0.0084 0.4455 0.423
Schistosoma mansoni poly [ADP-ribose] polymerase 0.0072 0.3615 0.3783
Echinococcus multilocularis nmda type glutamate receptor 0.0056 0.2393 0.2504
Chlamydia trachomatis arginine ABC transporter substrate-binding protein ArtJ 0.004 0.1226 0.5
Schistosoma mansoni poly [ADP-ribose] polymerase 0.0152 0.9557 1
Echinococcus granulosus WGR domain containing protein 0.0047 0.1752 0.1833
Trypanosoma cruzi poly(ADP-ribose) polymerase, putative 0.0084 0.4455 0.5
Loa Loa (eye worm) hypothetical protein 0.0116 0.6853 1
Trypanosoma cruzi poly(ADP-ribose) polymerase, putative 0.0084 0.4455 0.5
Brugia malayi WGR domain containing protein 0.0152 0.9557 1
Echinococcus granulosus poly ADP ribose polymerase 1 0.0152 0.9557 1
Chlamydia trachomatis glutamine binding protein 0.004 0.1226 0.5
Treponema pallidum amino acid ABC transporter, periplasmic binding protein 0.004 0.1226 0.5
Entamoeba histolytica poly(ADP-ribose) polymerase, putative 0.0152 0.9557 0.5
Echinococcus multilocularis poly (ADP ribose) polymerase 1 0.0152 0.9557 1
Echinococcus granulosus nmda type glutamate receptor 0.0056 0.2393 0.2504
Echinococcus granulosus poly adp ribose polymerase 2 0.0084 0.4455 0.4662
Echinococcus multilocularis poly (ADP ribose) polymerase 0.0035 0.0833 0.0871
Echinococcus multilocularis poly (adp ribose) polymerase 2 0.0084 0.4455 0.4662
Mycobacterium ulcerans glutamine-binding lipoprotein GlnH 0.004 0.1226 0.5
Mycobacterium tuberculosis Probable glutamine-binding lipoprotein GlnH (GLNBP) 0.004 0.1226 0.5
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0056 0.2393 0.2504
Treponema pallidum amino acid ABC transporter, periplasmic binding protein (hisJ) 0.004 0.1226 0.5
Trypanosoma brucei poly(adp-ribose) polymerase 0.0084 0.4455 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 410 nM Inhibition constant against Cannabinoid receptor 2 ChEMBL. 16115769
Ki (binding) = 410 nM Inhibition constant against Cannabinoid receptor 2 ChEMBL. 16115769
Selectivity (binding) = 16 Ratio of inhibition against Cannabinoid receptor 1 and Cannabinoid receptor 2 ChEMBL. 16115769
Selectivity (binding) = 16 Ratio of inhibition against Cannabinoid receptor 1 and Cannabinoid receptor 2 ChEMBL. 16115769

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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