Detailed information for compound 451756

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 640.958 | Formula: C27H19BrClN5O3S2
  • H donors: 2 H acceptors: 4 LogP: 5.8 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: Oc1ccc(cc1)C1SCC(=O)N1NCc1nc2ccc(cc2c(=O)n1c1scc(n1)c1ccc(cc1)Cl)Br
  • InChi: 1S/C27H19BrClN5O3S2/c28-17-5-10-21-20(11-17)25(37)33(27-32-22(13-39-27)15-1-6-18(29)7-2-15)23(31-21)12-30-34-24(36)14-38-26(34)16-3-8-19(35)9-4-16/h1-11,13,26,30,35H,12,14H2
  • InChiKey: XZKPUIIPVIQEES-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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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
Echinococcus granulosus roundabout 2 0.0188 0.3041 0.014
Schistosoma mansoni nephrin 0.0185 0.2985 0.996
Echinococcus granulosus twitchin 0.0185 0.2985 0.0062
Echinococcus granulosus neuroglian 0.0185 0.2985 0.0062
Brugia malayi Immunoglobulin I-set domain containing protein 0.0202 0.3301 1
Loa Loa (eye worm) hypothetical protein 0.0188 0.3041 0.2753
Schistosoma mansoni Neurotrimin precursor (hNT) 0.0182 0.2942 0.9815
Loa Loa (eye worm) hypothetical protein 0.0188 0.3041 0.2753
Schistosoma mansoni vesicular amine transporter 0.0182 0.2942 0.9815
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0202 0.3301 1
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0185 0.2997 0.0079
Schistosoma mansoni cell adhesion molecule 0.0185 0.2997 1
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.0182 0.2942 0.9815
Echinococcus multilocularis neuroglian 0.0185 0.2985 0.4393
Echinococcus multilocularis roundabout 2 0.0188 0.3041 1
Loa Loa (eye worm) hypothetical protein 0.0185 0.2997 0.1544

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 35.13 % Antiinflammatory activity against carrageenan-induced hind paw oedema in Charles foster rat assessed as inhibition of paw oedema at 50 mg/kg, po after 1 hr ChEMBL. 17317192
Activity (functional) = 333.02 % Analgesic activity in Albino mouse assessed as number of acetic acid-induced writhing at 50 mg/kg, po after 30 min ChEMBL. 17317192
Activity (functional) = 333.02 % Analgesic activity in Albino mouse assessed as number of acetic acid-induced writhing at 50 mg/kg, po after 30 min ChEMBL. 17317192
ALD50 (ADMET) > 1000 mg kg-1 Acute toxicity in albino mouse assessed as percent mortatality after 24 hrs ChEMBL. 17317192
ALD50 (ADMET) > 1000 mg kg-1 Acute toxicity in albino mouse assessed as percent mortatality after 24 hrs ChEMBL. 17317192

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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