Detailed information for compound 928657

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 407.956 | Formula: C24H22ClNOS
  • H donors: 1 H acceptors: 1 LogP: 7.82 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)C(=O)c1c(N)sc(c1CC(C)(C)C)C#Cc1ccccc1
  • InChi: 1S/C24H22ClNOS/c1-24(2,3)15-19-20(14-9-16-7-5-4-6-8-16)28-23(26)21(19)22(27)17-10-12-18(25)13-11-17/h4-8,10-13H,15,26H2,1-3H3
  • InChiKey: IOXKZTKWCOVDBE-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 adenosine A1 receptor 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
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi hypothetical protein adenosine A1 receptor 326 aa 305 aa 21.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus glycogen phosphorylase 0.0226 0.5 0.5
Entamoeba histolytica glycogen phosphorylase, putative 0.0226 0.5 0.5
Chlamydia trachomatis glycogen phosphorylase 0.0226 0.5 0.5
Echinococcus multilocularis glycogen phosphorylase 0.0226 0.5 0.5
Echinococcus multilocularis Glycosyl transferase, family 35 0.0226 0.5 0.5
Echinococcus granulosus glycogen phosphorylase 0.0226 0.5 0.5
Trichomonas vaginalis glycogen phosphorylase, putative 0.0226 0.5 0.5
Giardia lamblia Glycogen phosphorylase 0.0226 0.5 0.5
Loa Loa (eye worm) glycogen phosphorylase 0.0226 0.5 0.5
Onchocerca volvulus Glycogen phosphorylase homolog 0.0226 0.5 0.5
Echinococcus granulosus Glycosyl transferase family 35 0.0226 0.5 0.5
Schistosoma mansoni glycogen phosphorylase 0.0226 0.5 0.5
Trichomonas vaginalis glycogen phosphorylase, putative 0.0226 0.5 0.5
Echinococcus multilocularis glycogen phosphorylase 0.0226 0.5 0.5
Entamoeba histolytica glycogen phosphorylase, putative 0.0226 0.5 0.5
Schistosoma mansoni glycogen phosphorylase 0.0226 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) <= 15 % Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes at 10 uM ChEMBL. 25181013
Inhibition (binding) <= 15 % Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes at 10 uM ChEMBL. 25181013
Inhibition (binding) <= 15 % Displacement of [3H]MRE-3008-F20 from human adenosine 3 receptor expressed in CHO cell membranes at 10 uM ChEMBL. 25181013
Inhibition (functional) = 75 % Allosteric enhancer activity at human adenosine A1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production at 10 uM ChEMBL. 25181013
Inhibition (functional) = 77 % Allosteric enhancer activity at human adenosine A1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production at 100 nM in presence of 1 pM CCPA ChEMBL. 25181013
K (binding) = 0.0076 /min Allosteric enhancer activity at human adenosine A1 receptor expressed in CHO cell membranes assessed as [3H]NECA dissociation rate at 1 uM (Rvb = 0.0159 +/- 0.0004 /min) ChEMBL. 25181013
K (binding) = 0.0164 /nM.min Allosteric enhancer activity at human adenosine A1 receptor expressed in CHO cell membranes assessed as [3H]NECA association rate at 1 uM (Rvb = 0.0183 +/- 0.0008 /nM/min) ChEMBL. 25181013
Kd (binding) = 0.46 nM Allosteric enhancer activity at human adenosine A1 receptor expressed in CHO cell membranes assessed as [3H]NECA affinity constant at 1 uM (Kd = 0.87 +/- 0.04 nM) ChEMBL. 25181013

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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