Detailed information for compound 1997751

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 422.972 | Formula: C20H27ClN4O2S
  • H donors: 1 H acceptors: 4 LogP: 2.58 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1cnc(cc1c1ncccc1C)N1CCC(CC1)CNCCS(=O)(=O)C
  • InChi: 1S/C20H27ClN4O2S/c1-15-4-3-7-23-20(15)17-12-19(24-14-18(17)21)25-9-5-16(6-10-25)13-22-8-11-28(2,26)27/h3-4,7,12,14,16,22H,5-6,8-11,13H2,1-2H3
  • InChiKey: KZQGZAHHEYNMJK-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 smoothened, frizzled class receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis smoothened Get druggable targets OG5_134998 All targets in OG5_134998
Echinococcus granulosus smoothened Get druggable targets OG5_134998 All targets in OG5_134998
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_134998 All targets in OG5_134998
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
Echinococcus multilocularis histone h3 methyltransferase 0.0297 0.7123 0.7123
Trypanosoma cruzi histone-lysine N-methyltransferase, putative 0.0038 0.0492 0.5
Echinococcus multilocularis smoothened 0.041 1 1
Trypanosoma cruzi Histone methylation protein DOT1, putative 0.0038 0.0492 0.5
Leishmania major histone-lysine N-methyltransferase, putative 0.0038 0.0492 0.5
Echinococcus granulosus histone h3 methyltransferase 0.0297 0.7123 0.7123
Trypanosoma brucei Histone methylation protein DOT1, putative 0.0038 0.0492 0.5
Brugia malayi Histone-lysine N-methyltransferase, H3 lysine-79 specific 0.0297 0.7123 1
Trypanosoma brucei Histone-lysine N-methyltransferase, H3 lysine-76 specific 0.0038 0.0492 0.5
Trypanosoma brucei histone-lysine n-methyltransferase 0.0038 0.0492 0.5
Trypanosoma cruzi Histone-lysine N-methyltransferase, H3 lysine-76 specific 0.0038 0.0492 0.5
Leishmania major hypothetical protein, conserved 0.0038 0.0492 0.5
Leishmania major hypothetical protein, conserved 0.0038 0.0492 0.5
Trypanosoma cruzi Histone methylation protein DOT1, putative 0.0038 0.0492 0.5
Loa Loa (eye worm) hypothetical protein 0.0402 0.9784 1
Toxoplasma gondii hypothetical protein 0.0038 0.0492 0.5
Loa Loa (eye worm) hypothetical protein 0.0297 0.7123 0.7281
Schistosoma mansoni histone J3 methyltransferase 0.0297 0.7123 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 102 nM BindingDB_Patents: Radioligand Competition Binding Assay. For the binding competition assay, 100 µL of Assay Buffer was added to all the wells of a 96 well GF/B filter plate (Millipore MultiScreen-HTS-FB cat# MSFBN6B50) for 10 minutes to pre-wet the filter prior to evacuation of the buffer (8 inches Hg for 8 seconds). To the pre-wet wells is added: 20 µL of Assay Buffer, 10 µL diluted test agent, 20 µL of a tritiated Smo antagonist (15 nM stock solution), and 50 µL of membrane preparation (40 µg total protein per well). The plates are sealed and mixed at room temperature for 5 min, incubated at room temperature for 2 hours, then washed 5 times with 100 µL/each of wash buffer and vacuum dried for 8 seconds at 8 inches Hg. The plate is then dried for one hour in a 60° C. oven prior to the addition of 45 µL of Microscint 20 (Packard, #6013621) to each well and incubation at RT for 30 minutes to 1 hour. The plate is counted in a TopCount scintillation counter (Perkin Elmer). 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.

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