Detailed information for compound 506250

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 403.541 | Formula: C18H17N3O2S3
  • H donors: 1 H acceptors: 3 LogP: 3.53 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CSc1sc(cc1S(=O)(=O)c1cccc(c1)c1cccc(n1)C)C(=N)N
  • InChi: 1S/C18H17N3O2S3/c1-11-5-3-8-14(21-11)12-6-4-7-13(9-12)26(22,23)16-10-15(17(19)20)25-18(16)24-2/h3-10H,1-2H3,(H3,19,20)
  • InChiKey: YQJRHMKRLFALRU-UHFFFAOYSA-N  

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 complement component 1, s subcomponent 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
Plasmodium vivax kinesin-5 0.0058 0.0973 0.5
Echinococcus granulosus Tolloid protein 1 0.0021 0.011 0.011
Brugia malayi Kinesin motor domain containing protein 0.0058 0.0973 1
Loa Loa (eye worm) hypothetical protein 0.0021 0.011 0.1127
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) 0.0021 0.011 0.0127
Loa Loa (eye worm) kinesin-like protein KLP2 0.0058 0.0973 1
Entamoeba histolytica kinesin, putative 0.0058 0.0973 0.5
Toxoplasma gondii kinesin motor domain-containing protein 0.0058 0.0973 1
Schistosoma mansoni hypothetical protein 0.0388 0.8652 1
Echinococcus multilocularis Tolloid protein 1 0.0021 0.011 0.011
Echinococcus multilocularis kinesin family 1 0.0446 1 1
Plasmodium falciparum kinesin-5 0.0058 0.0973 0.5
Schistosoma mansoni kinesin eg-5 0.0058 0.0973 0.1124
Onchocerca volvulus Arrow homolog 0.0016 0 0.5
Giardia lamblia Kinesin-5 0.0058 0.0973 0.5
Loa Loa (eye worm) hypothetical protein 0.0032 0.0374 0.3844
Loa Loa (eye worm) bone morphogenetic protein 1b 0.0021 0.011 0.1127

Activities

Activity type Activity value Assay description Source Reference
CL (ADMET) = 283 ml/min.kg Clearance in rat at 2 mg/kg, iv ChEMBL. 18242991
Inhibition (binding) = 66 % Inhibition of human ERG at 10 uM by patch clamp assay ChEMBL. 18242991
Inhibition (binding) = 66 % Inhibition of human ERG at 10 uM by patch clamp assay ChEMBL. 18242991
Inhibition (binding) = 69 % Inhibition of adrenergic alpha1 receptor (unknown origin) at 10 uM ChEMBL. 18242991
Inhibition (binding) = 74 % Inhibition of dopamine transporter (unknown origin) at 10 uM ChEMBL. 18242991
Inhibition (binding) = 74 % Inhibition of dopamine transporter (unknown origin) at 10 uM ChEMBL. 18242991
Inhibition (binding) = 76 % Inhibition of opiate receptor at (unknown origin) 10 uM ChEMBL. 18242991
Inhibition (binding) = 83 % Inhibition of sodium channel site 2 (unknown origin) at 10 uM ChEMBL. 18242991
Inhibition (binding) = 95 % Inhibition of muscarinic receptor (unknown origin) at 10 uM ChEMBL. 18242991
Ki (binding) = 40 nM Inhibition of Complement C1s subcomponent (unknown origin) ChEMBL. 18242991
Ki (binding) = 40 nM Inhibition of Complement C1s subcomponent (unknown origin) ChEMBL. 18242991
Solubility = 22 uM Aqueous solubility of the compound at physiological pH ChEMBL. 18242991
t1/2 (ADMET) = 2 hr Half life in rat at 2 mg/kg, iv ChEMBL. 18242991
Vd (ADMET) = 15 L/Kg Volume of distribution in rat at 2 mg/kg, iv ChEMBL. 18242991

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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