Detailed information for compound 439115

Basic information

Technical information
  • TDR Targets ID: 439115
  • Name: 2-chloro-N-[1-(2-methoxyethyl)-2-oxo-3,4-dihy droquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-c arboxamide
  • MW: 403.883 | Formula: C19H18ClN3O3S
  • H donors: 2 H acceptors: 2 LogP: 3.64 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COCCN1C(=O)C(NC(=O)c2cc3c([nH]2)sc(c3)Cl)Cc2c1cccc2
  • InChi: 1S/C19H18ClN3O3S/c1-26-7-6-23-15-5-3-2-4-11(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: NSXFONUOONAPEK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-chloro-N-[2-keto-1-(2-methoxyethyl)-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide
  • 2-chloro-N-[1-(2-methoxyethyl)-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[3,2-d]pyrrole-5-carboxamide
  • 2-chloro-N-[2-keto-1-(2-methoxyethyl)-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
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
Giardia lamblia Glycogen phosphorylase Get druggable targets OG5_126999 All targets in OG5_126999
Neospora caninum hypothetical protein Get druggable targets OG5_126999 All targets in OG5_126999
Schistosoma mansoni 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
Schistosoma mansoni glycogen phosphorylase 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
Echinococcus multilocularis glycogen phosphorylase Get druggable targets OG5_126999 All targets in OG5_126999
Brugia malayi carbohydrate 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
Trichomonas vaginalis glycogen phosphorylase, putative 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
Schistosoma japonicum ko:K00688 starch phosphorylase [EC2.4.1.1], 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
Chlamydia trachomatis 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
Entamoeba histolytica glycogen phosphorylase, putative 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 granulosus glycogen phosphorylase 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
Entamoeba histolytica glycogen phosphorylase, putative 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
Cryptosporidium parvum glycogen phosphorylase Get druggable targets OG5_126999 All targets in OG5_126999
Echinococcus multilocularis 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
Schistosoma mansoni tar DNA-binding protein 0.0066 0.1237 0.0744
Echinococcus granulosus shaker cognate 0.0058 0.0914 0.1804
Giardia lamblia Glycogen phosphorylase 0.013 0.3813 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0066 0.1237 0.0744
Echinococcus granulosus sodium channel protein 0.0049 0.0547 0.1035
Echinococcus multilocularis voltage gated potassium channel 0.0038 0.0098 0.0095
Loa Loa (eye worm) TAR-binding protein 0.0066 0.1237 0.1237
Chlamydia trachomatis glycogen phosphorylase 0.013 0.3813 0.5
Loa Loa (eye worm) hypothetical protein 0.0036 0.0053 0.0053
Echinococcus multilocularis tar DNA binding protein 0.0066 0.1237 0.2481
Echinococcus multilocularis potassium voltage gated channel protein 0.0058 0.0914 0.1804
Schistosoma mansoni voltage-gated potassium channel 0.0106 0.2823 0.242
Schistosoma mansoni voltage-gated potassium channel 0.0104 0.274 0.2332
Echinococcus granulosus muscleblind protein 0.0156 0.4827 1
Echinococcus multilocularis shaker cognate 0.0058 0.0914 0.1804
Loa Loa (eye worm) hypothetical protein 0.011 0.2989 0.2989
Echinococcus multilocularis glycogen phosphorylase 0.013 0.3813 0.7877
Echinococcus granulosus potassium voltage gated channel subfamily A 0.0106 0.2823 0.5803
Schistosoma mansoni glycogen phosphorylase 0.0056 0.0851 0.0336
Entamoeba histolytica glycogen phosphorylase, putative 0.013 0.3813 1
Schistosoma mansoni glutaminase 0.0285 1 1
Brugia malayi carbohydrate phosphorylase 0.013 0.3813 0.3465
Loa Loa (eye worm) hypothetical protein 0.0156 0.4827 0.4827
Trichomonas vaginalis glutaminase, putative 0.0285 1 1
Echinococcus granulosus potassium voltage gated channel protein 0.0058 0.0914 0.1804
Loa Loa (eye worm) glutaminase 0.0285 1 1
Loa Loa (eye worm) glutaminase 2 0.0285 1 1
Loa Loa (eye worm) hypothetical protein 0.0156 0.4827 0.4827
Mycobacterium ulcerans glutaminase 0.0285 1 1
Echinococcus multilocularis glycogen phosphorylase 0.013 0.3813 0.7877
Echinococcus multilocularis muscleblind protein 0.0156 0.4827 1
Schistosoma mansoni voltage-gated potassium channel 0.0058 0.0914 0.0403
Schistosoma mansoni glycogen phosphorylase 0.013 0.3813 0.3465
Loa Loa (eye worm) RNA binding protein 0.0066 0.1237 0.1237
Echinococcus granulosus potassium voltage gated channel protein 0.0104 0.274 0.563
Schistosoma mansoni tar DNA-binding protein 0.0066 0.1237 0.0744
Echinococcus multilocularis Glycosyl transferase, family 35 0.013 0.3813 0.7877
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0066 0.1237 0.1237
Brugia malayi TAR-binding protein 0.0066 0.1237 0.0744
Onchocerca volvulus Glycogen phosphorylase homolog 0.013 0.3813 0.5
Brugia malayi Muscleblind-like protein 0.0156 0.4827 0.4536
Mycobacterium tuberculosis Probable glycogen phosphorylase GlgP 0.0056 0.0851 0.5
Schistosoma mansoni glycogen phosphorylase 0.013 0.3813 0.3465
Entamoeba histolytica glycogen phosphorylase, putative 0.013 0.3813 1
Echinococcus multilocularis potassium voltage gated channel subfamily D 0.0046 0.0434 0.0799
Loa Loa (eye worm) hypothetical protein 0.0106 0.2823 0.2823
Leishmania major calcium channel protein, putative,ion transporter, putative 0.0049 0.0547 0.5
Echinococcus multilocularis muscleblind protein 1 0.0156 0.4827 1
Echinococcus granulosus potassium voltage gated channel protein 0.0106 0.2823 0.5803
Echinococcus multilocularis potassium voltage gated channel protein 0.0104 0.274 0.563
Echinococcus granulosus Glycosyl transferase family 35 0.013 0.3813 0.7877
Schistosoma mansoni tar DNA-binding protein 0.0066 0.1237 0.0744
Schistosoma mansoni voltage-gated potassium channel 0.0106 0.2823 0.242
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit 0.0049 0.0547 0.1035
Brugia malayi Voltage-gated potassium channel, Shab-family (KCNB, Kv2-like) alpha-subunit. C. elegans exp-2 ortholog 0.0058 0.0914 0.0403
Schistosoma mansoni tar DNA-binding protein 0.0066 0.1237 0.0744
Loa Loa (eye worm) voltage-gated potassium channel 0.0058 0.0914 0.0914
Schistosoma mansoni voltage-gated potassium channel 0.0093 0.2306 0.1874
Loa Loa (eye worm) hypothetical protein 0.0048 0.0532 0.0532
Brugia malayi hypothetical protein 0.011 0.2989 0.2595
Brugia malayi RNA binding protein 0.0066 0.1237 0.0744
Echinococcus multilocularis potassium voltage gated channel protein 0.0106 0.2823 0.5803
Loa Loa (eye worm) glycogen phosphorylase 0.013 0.3813 0.3813
Echinococcus granulosus glycogen phosphorylase 0.013 0.3813 0.7877
Brugia malayi Voltage-gated potassium channel, Shaker-family (KCNA, Kv1-like) alpha-subunit 0.0106 0.2823 0.242
Echinococcus granulosus tar DNA binding protein 0.0066 0.1237 0.2481
Loa Loa (eye worm) hypothetical protein 0.0036 0.0053 0.0053
Echinococcus multilocularis sodium channel protein 0.0049 0.0547 0.1035
Echinococcus granulosus potassium voltage gated channel subfamily D 0.0046 0.0434 0.0799
Schistosoma mansoni tar DNA-binding protein 0.0066 0.1237 0.0744
Echinococcus multilocularis potassium voltage gated channel subfamily A 0.0096 0.2442 0.5004
Echinococcus granulosus glycogen phosphorylase 0.013 0.3813 0.7877
Brugia malayi Voltage-gated potassium channel, Shal-family (KCND, Kv4-like) alpha-subunit. C. elegans shl-1 ortholog 0.0093 0.2306 0.1874

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.05 uM Inhibition of human hepatic recombinant glycogen phosphorylase by multienzyme coupled assay ChEMBL. 17095214
IC50 (binding) = 0.05 uM Inhibition of human hepatic recombinant glycogen phosphorylase by multienzyme coupled assay ChEMBL. 17095214
IC50 (functional) = 1.7 uM Inhibition of glucose output in glucagon challenged primary rat hepatocytes ChEMBL. 17095214
PPB (ADMET) = 0.18 % Plasma protein binding ChEMBL. 17095214
Solubility = 1.9 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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