Detailed information for compound 273995

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 480.041 | Formula: C27H28ClN2O2S-
  • H donors: 1 H acceptors: 2 LogP: 5.04 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O[C@@H]1CCN(C1)C[C@H](N(C(=O)C1c2ccccc2Sc2c1cccc2)C)c1ccccc1.[Cl-]
  • InChi: 1S/C27H28N2O2S.ClH/c1-28(23(19-9-3-2-4-10-19)18-29-16-15-20(30)17-29)27(31)26-21-11-5-7-13-24(21)32-25-14-8-6-12-22(25)26;/h2-14,20,23,26,30H,15-18H2,1H3;1H/p-1/t20-,23+;/m0./s1
  • InChiKey: ZTGRVYZSAIWXHO-UULHHVIKSA-M  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.0133 0 0.5
Onchocerca volvulus 0.0133 0 0.5
Echinococcus granulosus tm gpcr rhodopsin 0.0634 0.0712 0.0712
Echinococcus multilocularis voltage dependent calcium channel subunit 0.7167 1 1
Plasmodium vivax von Willebrand factor A domain-related protein, putative 0.0133 0 0.5
Schistosoma mansoni hypothetical protein 0.1684 0.2204 0.5179
Onchocerca volvulus 0.0133 0 0.5
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.3127 0.4256 1
Plasmodium falciparum thrombospondin-related anonymous protein 0.0133 0 0.5
Echinococcus granulosus voltage dependent calcium channel subunit 0.326 0.4445 0.4445
Schistosoma mansoni serine-rich repeat protein 0.1684 0.2204 0.5179
Toxoplasma gondii microneme protein MIC2 0.0133 0 0.5
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.1576 0.2052 0.4821
Plasmodium falciparum circumsporozoite- and TRAP-related protein 0.0133 0 0.5
Entamoeba histolytica hypothetical protein, conserved 0.0133 0 0.5
Plasmodium vivax hypothetical protein, conserved 0.0133 0 0.5
Entamoeba histolytica hypothetical protein, conserved 0.0133 0 0.5
Echinococcus multilocularis voltage dependent calcium channel subunit 0.326 0.4445 0.4445
Treponema pallidum hypothetical protein 0.0133 0 0.5
Entamoeba histolytica elongation factor-2 kinase, putative 0.0133 0 0.5
Plasmodium falciparum von Willebrand factor A domain-related protein 0.0133 0 0.5
Onchocerca volvulus 0.0133 0 0.5
Onchocerca volvulus 0.0133 0 0.5
Onchocerca volvulus 0.0133 0 0.5
Brugia malayi Cache domain containing protein 0.1443 0.1862 1
Plasmodium vivax circumsporozoite- and TRAP-related protein, putative 0.0133 0 0.5
Onchocerca volvulus 0.0133 0 0.5
Toxoplasma gondii von Willebrand factor type A domain-containing protein 0.0133 0 0.5
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0634 0.0712 0.0712
Treponema pallidum 76K protein 0.0133 0 0.5
Entamoeba histolytica hypothetical protein 0.0133 0 0.5
Loa Loa (eye worm) hypothetical protein 0.1443 0.1862 1
Plasmodium vivax dynein-related AAA-type ATPase, putative 0.0133 0 0.5
Onchocerca volvulus 0.0133 0 0.5
Plasmodium vivax thrombospondin-related anonymous protein 0.0133 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 10 nM l-1 Affinity at K opioid receptor on membranes prepared from guinea pig cerebellum by [3H]- 69593 displacement. ChEMBL. No reference
Ki (binding) > 100 nM l-1 Affinity to mu opioid receptor determined in the presence of [3H]- PL 017 using membranes prepared from rat cerebrum ChEMBL. No reference
Ki (binding) > 100 nM l-1 Affinity to delta opioid receptor determined in the presence of [3H]- [D-Pen2,5]enkephalin using membranes prepared from rat cerebrum 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.