Detailed information for compound 1109969

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 321.825 | Formula: C15H16ClN3OS
  • H donors: 2 H acceptors: 2 LogP: 2.98 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1csc(n1)c1ccccc1C(=O)NC1CCNCC1
  • InChi: 1S/C15H16ClN3OS/c16-13-9-21-15(19-13)12-4-2-1-3-11(12)14(20)18-10-5-7-17-8-6-10/h1-4,9-10,17H,5-8H2,(H,18,20)
  • InChiKey: QHHODKKFJBFHSW-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 cholinergic receptor, muscarinic 1 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
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.007 0.7335 1
Loa Loa (eye worm) hypothetical protein 0.0083 0.9255 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0058 0.5619 0.4979
Schistosoma mansoni jumonji/arid domain-containing protein 0.0071 0.7513 0.9415
Echinococcus granulosus lysine specific demethylase 5A 0.0071 0.7513 1
Schistosoma mansoni hypothetical protein 0.0024 0.0529 0.0242
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0042 0.3194 0.4252
Schistosoma mansoni jumonji/arid domain-containing protein 0.0071 0.7513 0.9415
Echinococcus granulosus zinc finger protein 0.0023 0.0345 0.046
Loa Loa (eye worm) hypothetical protein 0.0058 0.5619 0.6066
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.007 0.7335 0.9763
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0069 0.718 0.9557
Loa Loa (eye worm) hypothetical protein 0.0048 0.4032 0.4348
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0058 0.5619 0.4979
Schistosoma mansoni jumonji domain containing protein 0.0069 0.718 0.8978
Echinococcus granulosus fetal alzheimer antigen falz 0.0026 0.0862 0.1148
Loa Loa (eye worm) hypothetical protein 0.005 0.4364 0.4709
Brugia malayi jmjC domain containing protein 0.0071 0.7513 0.715
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0058 0.5619 0.6066
Echinococcus multilocularis zinc finger protein 0.0023 0.0345 0.0471
Loa Loa (eye worm) hypothetical protein 0.004 0.2872 0.3093
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0026 0.0862 0.1175
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0069 0.718 0.9789
Echinococcus multilocularis lysine specific demethylase 5A 0.0069 0.718 0.9789
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0042 0.3194 0.4355
Brugia malayi Bromodomain containing protein 0.0045 0.3607 0.2673
Loa Loa (eye worm) jmjC domain-containing protein 0.0071 0.7513 0.8116
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0026 0.0862 0.0679
Schistosoma mansoni bromodomain containing protein 0.0074 0.7959 1
Schistosoma mansoni hypothetical protein 0.004 0.2872 0.3318
Loa Loa (eye worm) PHD-finger family protein 0.0024 0.0529 0.0559
Brugia malayi latrophilin 2 splice variant baaae 0.004 0.2872 0.183
Brugia malayi jmjC domain containing protein 0.0069 0.718 0.6769
Loa Loa (eye worm) hypothetical protein 0.0045 0.3619 0.3902

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) > 5 Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay ChEMBL. 20483611

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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