Detailed information for compound 439117

Basic information

Technical information
  • TDR Targets ID: 439117
  • Name: 2-chloro-N-[1-(2-methylsulfinylethyl)-2-oxo-3 ,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrr ole-5-carboxamide
  • MW: 435.948 | Formula: C19H18ClN3O3S2
  • H donors: 2 H acceptors: 3 LogP: 3.88 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: [O-][S+](CCN1C(=O)C(NC(=O)c2cc3c([nH]2)sc(c3)Cl)Cc2c1cccc2)C
  • InChi: 1S/C19H18ClN3O3S2/c1-28(26)7-6-23-15-5-3-2-4-11(15)8-14(19(23)25)21-17(24)13-9-12-10-16(20)27-18(12)22-13/h2-5,9-10,14,22H,6-8H2,1H3,(H,21,24)
  • InChiKey: ITZHANABIRXRJA-UHFFFAOYSA-N  

Network

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Synonyms

  • 2-chloro-N-[2-keto-1-(2-methylsulfinylethyl)-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide
  • 2-chloro-N-[1-(2-methylsulfinylethyl)-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[3,2-d]pyrrole-5-carboxamide
  • 2-chloro-N-[2-keto-1-(2-methylsulfinylethyl)-3,4-dihydroquinolin-3-yl]-6H-thieno[3,2-d]pyrrole-5-carboxamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens phosphorylase, glycogen, liver Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Giardia lamblia Glycogen phosphorylase Get druggable targets OG5_126999 All targets in OG5_126999
Candida albicans glycogen phosphorylase Get druggable targets OG5_126999 All targets in OG5_126999
Trichomonas vaginalis glycogen phosphorylase, putative Get druggable targets OG5_126999 All targets in OG5_126999
Neospora caninum hypothetical protein Get druggable targets OG5_126999 All targets in OG5_126999
Brugia malayi carbohydrate phosphorylase Get druggable targets OG5_126999 All targets in OG5_126999
Schistosoma mansoni glycogen phosphorylase Get druggable targets OG5_126999 All targets in OG5_126999
Echinococcus granulosus glycogen phosphorylase Get druggable targets OG5_126999 All targets in OG5_126999
Schistosoma japonicum ko:K00688 starch phosphorylase [EC2.4.1.1], putative Get druggable targets OG5_126999 All targets in OG5_126999
Echinococcus multilocularis glycogen phosphorylase Get druggable targets OG5_126999 All targets in OG5_126999
Schistosoma japonicum Glycogen phosphorylase, brain form, putative Get druggable targets OG5_126999 All targets in OG5_126999
Cryptosporidium parvum glycogen phosphorylase Get druggable targets OG5_126999 All targets in OG5_126999
Chlamydia trachomatis glycogen phosphorylase Get druggable targets OG5_126999 All targets in OG5_126999
Schistosoma japonicum ko:K00688 starch phosphorylase [EC2.4.1.1], putative Get druggable targets OG5_126999 All targets in OG5_126999
Entamoeba histolytica glycogen phosphorylase, putative Get druggable targets OG5_126999 All targets in OG5_126999
Candida albicans hypothetical protein Get druggable targets OG5_126999 All targets in OG5_126999
Echinococcus multilocularis glycogen phosphorylase Get druggable targets OG5_126999 All targets in OG5_126999
Schistosoma mansoni glycogen phosphorylase Get druggable targets OG5_126999 All targets in OG5_126999
Echinococcus granulosus glycogen phosphorylase Get druggable targets OG5_126999 All targets in OG5_126999
Onchocerca volvulus Glycogen phosphorylase homolog Get druggable targets OG5_126999 All targets in OG5_126999
Echinococcus granulosus Glycosyl transferase family 35 Get druggable targets OG5_126999 All targets in OG5_126999
Echinococcus multilocularis Glycosyl transferase, family 35 Get druggable targets OG5_126999 All targets in OG5_126999
Trichomonas vaginalis glycogen phosphorylase, putative Get druggable targets OG5_126999 All targets in OG5_126999
Entamoeba histolytica glycogen phosphorylase, putative Get druggable targets OG5_126999 All targets in OG5_126999
Cryptosporidium hominis glycogen phosphorylase 1 Get druggable targets OG5_126999 All targets in OG5_126999
Loa Loa (eye worm) glycogen phosphorylase Get druggable targets OG5_126999 All targets in OG5_126999

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 potassium voltage gated channel protein 0.0107 0.7213 0.7213
Onchocerca volvulus Glycogen phosphorylase homolog 0.013 1 0.5
Echinococcus granulosus sodium channel protein 0.0049 0.034 0.034
Echinococcus multilocularis potassium voltage gated channel protein 0.0105 0.6963 0.6963
Echinococcus granulosus Glycosyl transferase family 35 0.013 1 1
Schistosoma mansoni voltage-gated potassium channel 0.0094 0.5652 0.5519
Echinococcus multilocularis potassium voltage gated channel protein 0.0059 0.1448 0.1448
Entamoeba histolytica glycogen phosphorylase, putative 0.013 1 1
Trichomonas vaginalis glycogen phosphorylase, putative 0.013 1 0.5
Leishmania major calcium channel protein, putative,ion transporter, putative 0.0049 0.034 0.5
Echinococcus multilocularis shaker cognate 0.0059 0.1448 0.1448
Giardia lamblia Glycogen phosphorylase 0.013 1 0.5
Echinococcus granulosus potassium voltage gated channel subfamily A 0.0107 0.7213 0.7213
Echinococcus multilocularis Glycosyl transferase, family 35 0.013 1 1
Loa Loa (eye worm) voltage-gated potassium channel 0.0059 0.1448 0.1187
Echinococcus multilocularis glycogen phosphorylase 0.013 1 1
Mycobacterium ulcerans glycogen phosphorylase GlgP 0.0056 0.117 0.5
Echinococcus granulosus potassium voltage gated channel protein 0.0059 0.1448 0.1448
Echinococcus multilocularis glycogen phosphorylase 0.013 1 1
Mycobacterium tuberculosis Probable glycogen phosphorylase GlgP 0.0056 0.117 0.5
Echinococcus granulosus potassium voltage gated channel protein 0.0107 0.7213 0.7213
Trichomonas vaginalis glycogen phosphorylase, putative 0.013 1 0.5
Brugia malayi Voltage-gated potassium channel, Shal-family (KCND, Kv4-like) alpha-subunit. C. elegans shl-1 ortholog 0.0094 0.5652 0.5519
Brugia malayi Voltage-gated potassium channel, Shab-family (KCNB, Kv2-like) alpha-subunit. C. elegans exp-2 ortholog 0.0059 0.1448 0.1187
Schistosoma mansoni voltage-gated potassium channel 0.0059 0.1448 0.1187
Echinococcus multilocularis potassium voltage gated channel subfamily A 0.0097 0.6061 0.6061
Brugia malayi Voltage-gated potassium channel, Shaker-family (KCNA, Kv1-like) alpha-subunit 0.0107 0.7213 0.7128
Loa Loa (eye worm) hypothetical protein 0.0111 0.7713 0.7644
Schistosoma mansoni glycogen phosphorylase 0.013 1 1
Schistosoma mansoni voltage-gated potassium channel 0.0107 0.7213 0.7128
Schistosoma mansoni voltage-gated potassium channel 0.0105 0.6963 0.687
Loa Loa (eye worm) hypothetical protein 0.0107 0.7213 0.7128
Echinococcus granulosus potassium voltage gated channel protein 0.0105 0.6963 0.6963
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit 0.0049 0.034 0.034
Entamoeba histolytica glycogen phosphorylase, putative 0.013 1 1
Schistosoma mansoni glycogen phosphorylase 0.013 1 1
Schistosoma mansoni glycogen phosphorylase 0.0056 0.117 0.09
Echinococcus granulosus glycogen phosphorylase 0.013 1 1
Schistosoma mansoni voltage-gated potassium channel 0.0107 0.7213 0.7128
Echinococcus granulosus glycogen phosphorylase 0.013 1 1
Chlamydia trachomatis glycogen phosphorylase 0.013 1 0.5
Echinococcus multilocularis sodium channel protein 0.0049 0.034 0.034
Brugia malayi hypothetical protein 0.0111 0.7713 0.7644
Echinococcus granulosus shaker cognate 0.0059 0.1448 0.1448
Loa Loa (eye worm) glycogen phosphorylase 0.013 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.048 uM Inhibition of human hepatic recombinant glycogen phosphorylase by multienzyme coupled assay ChEMBL. 17095214
IC50 (binding) = 0.048 uM Inhibition of human hepatic recombinant glycogen phosphorylase by multienzyme coupled assay ChEMBL. 17095214
IC50 (functional) = 6 uM Inhibition of glucose output in glucagon challenged primary rat hepatocytes ChEMBL. 17095214
PPB (ADMET) = 1.11 % Plasma protein binding ChEMBL. 17095214
Solubility = 1.2 uM Solubility in water ChEMBL. 17095214

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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