Detailed information for compound 1770211

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 367.85 | Formula: C16H18ClN3O3S
  • H donors: 2 H acceptors: 3 LogP: 2.63 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccccc1Cl)Nc1ccc(c(c1)S(=O)(=O)N(C)C)C
  • InChi: 1S/C16H18ClN3O3S/c1-11-8-9-12(10-15(11)24(22,23)20(2)3)18-16(21)19-14-7-5-4-6-13(14)17/h4-10H,1-3H3,(H2,18,19,21)
  • InChiKey: SVSSCJZXCABQGT-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 potassium inwardly-rectifying channel, subfamily J, member 5 Starlite/ChEMBL References
Homo sapiens potassium inwardly-rectifying channel, subfamily J, member 3 Starlite/ChEMBL References
Homo sapiens potassium inwardly-rectifying channel, subfamily J, member 6 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 granulosus endonuclease exonuclease phosphatase 0.019 0.5909 1
Loa Loa (eye worm) hypothetical protein 0.0306 1 1
Toxoplasma gondii hypothetical protein 0.0306 1 0.5
Mycobacterium tuberculosis Probable oxidoreductase 0.0271 0.8768 0.5
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0073 0.1815 0.3071
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0073 0.1815 1
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.019 0.5909 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0068 0.1647 0.5
Onchocerca volvulus 0.0048 0.0947 0.5
Loa Loa (eye worm) hypothetical protein 0.0048 0.0947 0.0947
Schistosoma mansoni hypothetical protein 0.0292 0.9518 1
Schistosoma mansoni voltage-gated potassium channel 0.008 0.205 0.2154
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0055 0.1181 0.6505
Schistosoma mansoni sex comb on midleg homolog 0.0048 0.0947 0.0995
Schistosoma mansoni myelin transcription factor 1 myt1 0.0055 0.1181 0.1241
Echinococcus multilocularis polycomb protein SCMH1 0.0048 0.0947 0.1603
Loa Loa (eye worm) inward rectifying k channel family protein 1 0.0306 1 1
Echinococcus granulosus polycomb protein SCMH1 0.0048 0.0947 0.1603
Loa Loa (eye worm) hypothetical protein 0.0306 1 1
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0048 0.0947 0.5
Loa Loa (eye worm) mbt repeat family protein 0.0048 0.0947 0.0947
Loa Loa (eye worm) hypothetical protein 0.0055 0.1181 0.1181
Brugia malayi mbt repeat family protein 0.0048 0.0947 0.5219
Loa Loa (eye worm) MBCTL1 0.0055 0.1181 0.1181
Echinococcus multilocularis histone acetyltransferase MYST2 0.0055 0.1181 0.1998
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0055 0.1181 0.1998
Echinococcus multilocularis SAM and MBT domain containing protein 0.0048 0.0947 0.1603
Brugia malayi mbt repeat family protein 0.0048 0.0947 0.5219
Schistosoma mansoni voltage-gated potassium channel 0.008 0.205 0.2154
Loa Loa (eye worm) hypothetical protein 0.0063 0.1477 0.1477
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0068 0.1647 0.5
Schistosoma mansoni sex comb on midleg homolog 0.0048 0.0947 0.0995
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0055 0.1181 0.1998
Mycobacterium ulcerans short chain dehydrogenase 0.0271 0.8768 0.5
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0073 0.1815 0.3071
Echinococcus granulosus histone acetyltransferase MYST2 0.0055 0.1181 0.1998
Echinococcus granulosus SAM and MBT domain containing protein 0.0048 0.0947 0.1603
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0073 0.1815 0.1815
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0048 0.0947 0.0995

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 2.7 uM Activation of GIRK1/2 (unknown origin) transfected in HEK293 cells after 4 mins by thallium flux-based fluorescence assay ChEMBL. 23916258
EC50 (binding) = 6.8 uM Activation of GIRK1/4 (unknown origin) transfected in HEK293 cells after 4 mins by thallium flux-based fluorescence assay ChEMBL. 23916258
Efficacy (binding) = 94 % Activation of GIRK1/2 (unknown origin) transfected in HEK293 cells at 20 uM after 4 mins by thallium flux-based fluorescence assay relative to ML297 ChEMBL. 23916258
Efficacy (binding) = 106 % Activation of GIRK1/4 (unknown origin) transfected in HEK293 cells at 20 uM after 4 mins by thallium flux-based fluorescence assay relative to ML297 ChEMBL. 23916258

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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