Detailed information for compound 178322

Basic information

Technical information
  • TDR Targets ID: 178322
  • Name: 7-(3-bromo-4-fluorophenyl)-5-methyl-1,1-dioxo -2,3,4,7-tetrahydrothieno[3,2-b]pyridine-6-ca rboxylic acid
  • MW: 402.235 | Formula: C15H13BrFNO4S
  • H donors: 2 H acceptors: 4 LogP: 2.07 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC1=C(C(=O)O)C(C2=C(N1)CCS2(=O)=O)c1ccc(c(c1)Br)F
  • InChi: 1S/C15H13BrFNO4S/c1-7-12(15(19)20)13(8-2-3-10(17)9(16)6-8)14-11(18-7)4-5-23(14,21)22/h2-3,6,13,18H,4-5H2,1H3,(H,19,20)
  • InChiKey: PKFRJISEUHGODA-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • 7-(3-bromo-4-fluoro-phenyl)-5-methyl-1,1-dioxo-2,3,4,7-tetrahydrothieno[3,2-b]pyridine-6-carboxylic acid
  • 7-(3-bromo-4-fluoro-phenyl)-1,1-diketo-5-methyl-2,3,4,7-tetrahydrothieno[3,2-b]pyridine-6-carboxylic acid
  • 7-(3-bromo-4-fluorophenyl)-5-methyl-1,1-dioxo-2,3,4,7-tetrahydrothieno[2,3-e]pyridine-6-carboxylic acid
  • 7-(3-bromo-4-fluoro-phenyl)-5-methyl-1,1-dioxo-2,3,4,7-tetrahydrothieno[2,3-e]pyridine-6-carboxylic acid
  • 7-(3-bromo-4-fluoro-phenyl)-1,1-diketo-5-methyl-2,3,4,7-tetrahydrothieno[2,3-e]pyridine-6-carboxylic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens potassium inwardly-rectifying channel, subfamily J, member 11 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
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0237 0.1203 1
Brugia malayi nuclear receptor RXR 0.039 0.2104 0.5075
Brugia malayi conserved hypotetical protein 0.0349 0.1859 0.4485
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0213 0.1064 0.8837
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0739 0.4145 1
Brugia malayi Nuclear hormone receptor-like 1 0.039 0.2104 0.5075
Loa Loa (eye worm) hypothetical protein 0.0067 0.0212 0.051
Entamoeba histolytica hypothetical protein 0.0035 0.0025 0.5
Loa Loa (eye worm) inward rectifying k channel family protein 1 0.0102 0.0415 0.1002
Echinococcus multilocularis jumonji domain containing protein 0.004 0.0051 0.0123
Plasmodium falciparum thioredoxin reductase 0.0093 0.0364 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0032 0.0007 0.5
Loa Loa (eye worm) hypothetical protein 0.0049 0.0105 0.0254
Entamoeba histolytica hypothetical protein 0.0035 0.0025 0.5
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.039 0.2104 0.5075
Loa Loa (eye worm) hypothetical protein 0.0349 0.1859 0.4485
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0739 0.4145 0.4145
Echinococcus granulosus FTZ F1 alpha 0.0739 0.4145 1
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0349 0.1859 0.4485
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0739 0.4145 1
Brugia malayi ecdysone receptor 0.0349 0.1859 0.4485
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0349 0.1859 0.4485
Toxoplasma gondii hypothetical protein 0.0102 0.0415 1
Loa Loa (eye worm) hypothetical protein 0.0349 0.1859 0.4485
Schistosoma mansoni zinc finger protein 0.0349 0.1859 0.1859
Loa Loa (eye worm) hypothetical protein 0.0349 0.1859 0.4485
Loa Loa (eye worm) nuclear hormone receptor 0.0349 0.1859 0.4485
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0739 0.4145 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0739 0.4145 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0739 0.4145 1
Loa Loa (eye worm) hypothetical protein 0.039 0.2104 0.5075
Loa Loa (eye worm) hypothetical protein 0.0739 0.4145 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0098 0.0394 0.095
Brugia malayi Thioredoxin reductase 0.0093 0.0364 0.0878
Schistosoma mansoni nuclear receptor nhr-48 0.0349 0.1859 0.1859
Loa Loa (eye worm) hypothetical protein 0.0349 0.1859 0.4485
Brugia malayi tailless protein 0.0349 0.1859 0.4485
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.0025 0.006
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0739 0.4145 1
Onchocerca volvulus Bile acid receptor homolog 0.0739 0.4145 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0739 0.4145 1
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0032 0.0007 0.0017
Schistosoma mansoni jumonji/arid domain-containing protein 0.0035 0.0021 0.0021
Brugia malayi hypothetical protein 0.039 0.2104 0.5075
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0349 0.1859 0.4485
Loa Loa (eye worm) hypothetical protein 0.0349 0.1859 0.4485
Echinococcus multilocularis ecdysone induced protein 78C 0.0739 0.4145 1
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.039 0.2104 0.2104
Brugia malayi nuclear hormone receptor family member nhr-6 0.0349 0.1859 0.4485
Brugia malayi nuclear hormone receptor family member odr-7 0.0349 0.1859 0.4485
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0739 0.4145 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.039 0.2104 0.2104
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.039 0.2104 0.5075
Loa Loa (eye worm) hypothetical protein 0.0349 0.1859 0.4485
Brugia malayi nuclear hormone receptor 0.0739 0.4145 1
Brugia malayi nuclear hormone receptor 0.0349 0.1859 0.4485
Loa Loa (eye worm) hypothetical protein 0.0102 0.0415 0.1002
Brugia malayi nuclear receptor NHR-67 0.0349 0.1859 0.4485
Loa Loa (eye worm) hypothetical protein 0.0739 0.4145 1
Brugia malayi jmjC domain containing protein 0.0035 0.0021 0.005
Loa Loa (eye worm) glutathione reductase 0.0093 0.0364 0.0878
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0739 0.4145 1
Loa Loa (eye worm) hypothetical protein 0.0739 0.4145 1
Echinococcus granulosus Nuclear hormone receptor HR96 0.0349 0.1859 0.4485
Leishmania major trypanothione reductase 0.0093 0.0364 1
Trichomonas vaginalis glutathione reductase, putative 0.0032 0.0007 0.5
Onchocerca volvulus Protein ultraspiracle homolog 0.0739 0.4145 1
Loa Loa (eye worm) steroid hormone receptor 0.0739 0.4145 1
Loa Loa (eye worm) hypothetical protein 0.0102 0.0415 0.1002
Echinococcus granulosus nuclear receptor nhr 48 0.0349 0.1859 0.4485
Echinococcus multilocularis lysine specific demethylase 5A 0.0035 0.0021 0.005
Mycobacterium tuberculosis Probable reductase 0.0213 0.1064 0.8837
Entamoeba histolytica hypothetical protein 0.0035 0.0025 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0118 0.051 0.1231
Brugia malayi hypothetical protein 0.039 0.2104 0.5075
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0739 0.4145 1
Trichomonas vaginalis mercuric reductase, putative 0.0032 0.0007 0.5
Echinococcus granulosus thyroid hormone receptor alpha 0.0349 0.1859 0.4485
Schistosoma mansoni retinoic acid receptor RXR 0.0739 0.4145 0.4145
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0739 0.4145 1
Schistosoma mansoni nuclear receptor 0.0349 0.1859 0.1859
Echinococcus granulosus Nuclear hormone receptor HR96 0.0349 0.1859 0.4485
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0032 0.0007 0.5
Loa Loa (eye worm) thioredoxin reductase 0.0093 0.0364 0.0878
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0739 0.4145 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0213 0.1064 0.8837
Loa Loa (eye worm) nuclear receptor NHR-67 0.0349 0.1859 0.4485
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0213 0.1064 0.8837
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0739 0.4145 0.4145
Schistosoma mansoni RAR-like nuclear receptor 0.0739 0.4145 0.4145
Loa Loa (eye worm) hypothetical protein 0.0349 0.1859 0.4485
Mycobacterium tuberculosis Probable oxidoreductase 0.0237 0.1203 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0739 0.4145 1
Schistosoma mansoni hypothetical protein 0.0067 0.0212 0.0212
Entamoeba histolytica hypothetical protein 0.0035 0.0025 0.5
Plasmodium falciparum glutathione reductase 0.0093 0.0364 1
Trypanosoma cruzi trypanothione reductase, putative 0.0093 0.0364 1
Brugia malayi Steroid receptor seven-up type 2 0.0739 0.4145 1
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0349 0.1859 0.4485
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0739 0.4145 1
Loa Loa (eye worm) hypothetical protein 0.0349 0.1859 0.4485
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0032 0.0007 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.039 0.2104 0.5075
Toxoplasma gondii thioredoxin reductase 0.0093 0.0364 0.8747
Brugia malayi nuclear receptor NHR-88 0.0349 0.1859 0.4485
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0098 0.0394 0.095
Echinococcus granulosus ecdysone induced protein 78C 0.0739 0.4145 1
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0032 0.0007 0.5
Loa Loa (eye worm) hypothetical protein 0.0098 0.0394 0.095
Brugia malayi hypothetical protein 0.0349 0.1859 0.4485
Onchocerca volvulus 0.0739 0.4145 1
Schistosoma mansoni hypothetical protein 0.0035 0.0025 0.0025
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0032 0.0007 0.0007
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0349 0.1859 0.4485
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0032 0.0007 0.0017
Echinococcus multilocularis FTZ F1 alpha 0.0739 0.4145 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0739 0.4145 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0739 0.4145 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.0025 0.006
Schistosoma mansoni nuclear receptor 0.0349 0.1859 0.1859
Loa Loa (eye worm) hypothetical protein 0.0349 0.1859 0.4485
Echinococcus granulosus lysine specific demethylase 5A 0.0035 0.0021 0.005
Loa Loa (eye worm) hypothetical protein 0.0739 0.4145 1
Echinococcus multilocularis nuclear receptor nhr 48 0.0349 0.1859 0.4485
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0032 0.0007 0.5
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0094 0.0367 0.0885
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0032 0.0007 0.5
Brugia malayi MH2 domain containing protein 0.0118 0.051 0.1231
Loa Loa (eye worm) transcription factor SMAD2 0.0118 0.051 0.1231
Schistosoma mansoni coup transcription factor 0.0739 0.4145 0.4145
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0739 0.4145 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0739 0.4145 0.4145
Echinococcus granulosus thioredoxin glutathione reductase 0.0093 0.0364 0.0878
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0739 0.4145 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0739 0.4145 1
Schistosoma mansoni nuclear hormone receptor 0.0739 0.4145 0.4145
Loa Loa (eye worm) hypothetical protein 0.0739 0.4145 1
Loa Loa (eye worm) hypothetical protein 0.0739 0.4145 1
Brugia malayi Nuclear hormone receptor-like 1 0.0739 0.4145 1
Plasmodium vivax glutathione reductase, putative 0.0093 0.0364 1
Loa Loa (eye worm) hypothetical protein 0.0349 0.1859 0.4485
Loa Loa (eye worm) jmjC domain-containing protein 0.0059 0.0164 0.0396
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0739 0.4145 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0213 0.1064 0.8837
Brugia malayi latrophilin 2 splice variant baaae 0.0067 0.0212 0.051
Schistosoma mansoni nuclear hormone receptor 0.0349 0.1859 0.1859
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0739 0.4145 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0093 0.0364 0.2985
Loa Loa (eye worm) hypothetical protein 0.039 0.2104 0.5075
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0739 0.4145 1
Loa Loa (eye worm) DR-78 0.0349 0.1859 0.4485
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0739 0.4145 1
Brugia malayi nuclear receptor NHR-88 0.0739 0.4145 1
Schistosoma mansoni jumonji domain containing protein 0.0075 0.0254 0.0254
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0739 0.4145 1
Schistosoma mansoni nuclear hormone receptor 0.0349 0.1859 0.1859
Mycobacterium tuberculosis Probable dehydrogenase 0.0213 0.1064 0.8837
Echinococcus granulosus jumonji domain containing protein 0.004 0.0051 0.0123
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0237 0.1203 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0739 0.4145 0.4145
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0739 0.4145 0.4145
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0098 0.0394 0.095
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0739 0.4145 1
Loa Loa (eye worm) hypothetical protein 0.0739 0.4145 1
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0349 0.1859 0.4485
Brugia malayi nuclear receptor RXR 0.0349 0.1859 0.4485
Echinococcus multilocularis thioredoxin glutathione reductase 0.0093 0.0364 0.0878
Schistosoma mansoni thyroid hormone receptor 0.0739 0.4145 0.4145
Giardia lamblia NADH oxidase lateral transfer candidate 0.0032 0.0007 0.5
Loa Loa (eye worm) hypothetical protein 0.0349 0.1859 0.4485
Plasmodium vivax thioredoxin reductase, putative 0.0093 0.0364 1
Loa Loa (eye worm) hypothetical protein 0.0739 0.4145 1
Brugia malayi hypothetical protein 0.0035 0.0025 0.006
Loa Loa (eye worm) jmjC domain-containing protein 0.0035 0.0021 0.005
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0739 0.4145 0.4145
Loa Loa (eye worm) hypothetical protein 0.0349 0.1859 0.4485
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0739 0.4145 1
Brugia malayi steroid hormone receptor 0.0739 0.4145 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0739 0.4145 1
Brugia malayi Nuclear hormone receptor E75 0.0349 0.1859 0.4485
Brugia malayi glutathione reductase 0.0093 0.0364 0.0878
Brugia malayi orphan nuclear receptor NR2E1 0.0349 0.1859 0.4485
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0349 0.1859 0.4485
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0349 0.1859 0.1859
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0739 0.4145 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0739 0.4145 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0739 0.4145 1
Trypanosoma brucei trypanothione reductase 0.0093 0.0364 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0739 0.4145 1
Schistosoma mansoni thyroid hormone receptor 0.0739 0.4145 0.4145
Schistosoma mansoni jumonji/arid domain-containing protein 0.0035 0.0021 0.0021
Brugia malayi hypothetical protein 0.0349 0.1859 0.4485
Brugia malayi Nuclear hormone receptor E75 0.0349 0.1859 0.4485
Brugia malayi photoreceptor-specific nuclear receptor 0.0739 0.4145 1
Brugia malayi ecdysteroid receptor 0.0739 0.4145 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0739 0.4145 1
Loa Loa (eye worm) hypothetical protein 0.039 0.2104 0.5075
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0739 0.4145 0.4145
Loa Loa (eye worm) hypothetical protein 0.0102 0.0415 0.1002
Brugia malayi jmjC domain containing protein 0.0094 0.0367 0.0885
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0032 0.0007 0.0017
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0739 0.4145 1
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0094 0.0367 0.0885
Treponema pallidum NADH oxidase 0.0032 0.0007 0.5
Loa Loa (eye worm) hypothetical protein 0.039 0.2104 0.5075
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0739 0.4145 1
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0349 0.1859 0.4485
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0237 0.1203 1
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0349 0.1859 0.4485
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0739 0.4145 1
Loa Loa (eye worm) hypothetical protein 0.039 0.2104 0.5075
Loa Loa (eye worm) hypothetical protein 0.0349 0.1859 0.4485
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.039 0.2104 0.5075
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0025 0.0025

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = -5.74 Evaluated for K-ATP activity in terms of change in membrane potential through guinea pig bladder assay ChEMBL. 15163196
EC50 (functional) = -5.06 Evaluated for K-ATP activity in terms of stable twitch response through field-stimulated landrace pig detrusor assay ChEMBL. 15163196
Log EC50 (functional) = 5.06 Evaluated for K-ATP activity in terms of stable twitch response through field-stimulated landrace pig detrusor assay ChEMBL. 15163196
Log EC50 (functional) = 5.74 Evaluated for K-ATP activity in terms of change in membrane potential through guinea pig bladder assay ChEMBL. 15163196

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.