Detailed information for compound 442129

Basic information

Technical information
  • TDR Targets ID: 442129
  • Name: N-[(4-chlorophenyl)methyl]-2-[[[2-hydroxy-2-( 4-hydroxyphenyl)ethyl]-methylamino]methyl]-3, 4-dimethyl-7-oxothieno[3,2-b]pyridine-6-carbo xamide
  • MW: 526.047 | Formula: C27H28ClN3O4S
  • H donors: 3 H acceptors: 4 LogP: 4.6 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: CN(Cc1sc2c(c1C)n(C)cc(c2=O)C(=O)NCc1ccc(cc1)Cl)CC(c1ccc(cc1)O)O
  • InChi: 1S/C27H28ClN3O4S/c1-16-23(15-30(2)14-22(33)18-6-10-20(32)11-7-18)36-26-24(16)31(3)13-21(25(26)34)27(35)29-12-17-4-8-19(28)9-5-17/h4-11,13,22,32-33H,12,14-15H2,1-3H3,(H,29,35)
  • InChiKey: LJNTWCVADOVPNJ-UHFFFAOYSA-N  

Network

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Synonyms

  • N-[(4-chlorophenyl)methyl]-2-[[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-methyl-amino]methyl]-3,4-dimethyl-7-oxo-thieno[3,2-b]pyridine-6-carboxamide
  • N-[(4-chlorophenyl)methyl]-2-[[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-methylamino]methyl]-3,4-dimethyl-7-oxo-6-thieno[3,2-b]pyridinecarboxamide
  • N-(4-chlorobenzyl)-2-[[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-methyl-amino]methyl]-7-keto-3,4-dimethyl-thieno[3,2-b]pyridine-6-carboxamide
  • N-[(4-chlorophenyl)methyl]-2-[[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-methylamino]methyl]-3,4-dimethyl-7-oxothieno[5,4-e]pyridine-6-carboxamide
  • N-[(4-chlorophenyl)methyl]-2-[[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-methyl-amino]methyl]-3,4-dimethyl-7-oxo-thieno[5,4-e]pyridine-6-carboxamide
  • N-[(4-chlorophenyl)methyl]-2-[[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-methylamino]methyl]-3,4-dimethyl-7-oxo-6-thieno[5,4-e]pyridinecarboxamide
  • N-(4-chlorobenzyl)-2-[[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-methyl-amino]methyl]-7-keto-3,4-dimethyl-thieno[5,4-e]pyridine-6-carboxamide

Targets

Known targets for this compound

No curated genes were found associated with this compound

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 g protein linked acetylcholine receptor gar 2a 0.0154 1 1
Schistosoma mansoni hypothetical protein 0.0154 1 1
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0154 1 1
Schistosoma mansoni peptide (FMRFamide/neurokinin-3)-like receptor 0.0154 1 1
Echinococcus multilocularis G protein coupled 5 hydroxytryptamine receptor 0.0154 1 1
Echinococcus granulosus rhodopsin orphan GPCR 0.0154 1 1
Loa Loa (eye worm) hypothetical protein 0.0154 1 1
Loa Loa (eye worm) hypothetical protein 0.0154 1 1
Loa Loa (eye worm) unidentified vitellogenin-linked transcript protein 6 0.0154 1 1
Brugia malayi hypothetical protein 0.0154 1 1
Loa Loa (eye worm) hypothetical protein 0.0154 1 1
Echinococcus multilocularis neuropeptide Y receptor 0.0154 1 1
Echinococcus granulosus 7tm_1 domain containing protein 0.0154 1 1
Brugia malayi Serotonin receptor 0.0154 1 1
Schistosoma mansoni biogenic amine receptor 0.0154 1 1
Loa Loa (eye worm) hypothetical protein 0.0154 1 1
Echinococcus granulosus rhodopsin orphan GPCR 0.0154 1 1
Echinococcus multilocularis 7TM GPCR, rhodopsin 0.0154 1 1
Onchocerca volvulus Dopamine\/Ecdysteroid receptor homolog 0.0154 1 0.5
Echinococcus multilocularis allatostatin A receptor 0.0154 1 1
Brugia malayi AKH receptor 0.0154 1 1
Schistosoma mansoni hypothetical protein 0.0154 1 1
Loa Loa (eye worm) fructose-1,6-bisphosphatase 0.0125 0.4033 0.4033
Loa Loa (eye worm) hypothetical protein 0.0154 1 1
Loa Loa (eye worm) hypothetical protein 0.0154 1 1
Echinococcus multilocularis rhodopsin orphan GPCR 0.0154 1 1
Echinococcus multilocularis serotonin receptor 0.0154 1 1
Echinococcus granulosus neuropeptide Y receptor 0.0154 1 1
Schistosoma mansoni biogenic amine (5HT) receptor 0.0154 1 1
Echinococcus multilocularis g-protein coupled receptor 0.0154 1 1
Echinococcus multilocularis rhodopsin orphan GPCR 0.0154 1 1
Onchocerca volvulus 0.0154 1 0.5
Loa Loa (eye worm) melatonin receptor type 1A 0.0154 1 1
Onchocerca volvulus 0.0154 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0154 1 1
Echinococcus multilocularis rhodopsin orphan GPCR 0.0154 1 1
Echinococcus multilocularis growth hormone secretagogue receptor type 1 0.0154 1 1
Brugia malayi larval opioid receptor 0.0154 1 1
Brugia malayi RE15519p 0.0154 1 1
Brugia malayi Serotonin/octopamine receptor family protein 7 0.0154 1 1
Brugia malayi G protein-coupled receptor F59B2.13 0.0154 1 1
Onchocerca volvulus 0.0154 1 0.5
Brugia malayi follicle stimulating hormone receptor 0.0154 1 1
Onchocerca volvulus 0.0154 1 0.5
Brugia malayi Dopamine receptor protein 1, putative (partial) 0.0154 1 1
Loa Loa (eye worm) hypothetical protein 0.0154 1 1
Echinococcus granulosus rhodopsin orphan GPCR 0.0154 1 1
Brugia malayi G-protein coupled receptor 0.0154 1 1
Echinococcus granulosus orexin receptor type 2 0.0154 1 1
Brugia malayi G protein-coupled receptor 0.0154 1 1
Loa Loa (eye worm) hypothetical protein 0.0154 1 1
Brugia malayi fructose-1,6-bisphosphatase 0.0125 0.4033 0.4033
Brugia malayi hypothetical protein 0.0154 1 1
Echinococcus multilocularis biogenic amine (5HT) receptor 0.0154 1 1
Loa Loa (eye worm) hypothetical protein 0.0154 1 1
Brugia malayi G-protein-linked acetylcholine receptor protein 2, putative 0.0154 1 1
Echinococcus multilocularis thyrotropin releasing hormone receptor 0.0154 1 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0154 1 1
Brugia malayi hypothetical protein 0.0154 1 1
Schistosoma mansoni growth hormone secretagogue receptor 0.0154 1 1
Echinococcus granulosus hypothetical protein 0.0154 1 1
Echinococcus multilocularis rhodopsin orphan GPCR 0.0154 1 1
Echinococcus multilocularis pyroglutamylated rfamide peptide receptor 0.0154 1 1
Echinococcus multilocularis g protein linked acetylcholine receptor gar 2a 0.0154 1 1
Schistosoma mansoni histamine-responsive GPCR (AAF21638) 0.0154 1 1
Loa Loa (eye worm) TYRA-2 protein 0.0154 1 1
Echinococcus granulosus g protein coupled receptor 0.0154 1 1
Loa Loa (eye worm) hypothetical protein 0.0154 1 1
Schistosoma mansoni biogenic amine receptor 0.0154 1 1
Echinococcus granulosus neuropeptide receptor 0.0154 1 1
Echinococcus multilocularis fmrfamide receptor 0.0154 1 1
Brugia malayi Dopamine receptor protein 2 0.0154 1 1
Schistosoma mansoni neuropeptide receptor 0.0154 1 1
Schistosoma mansoni amine GPCR 0.0154 1 1
Echinococcus granulosus pyroglutamylated rfamide peptide receptor 0.0154 1 1
Schistosoma mansoni biogenic amine (dopamine) receptor 0.0154 1 1
Echinococcus multilocularis serotonin receptor 0.0154 1 1
Loa Loa (eye worm) neuropeptide F receptor 0.0154 1 1
Echinococcus granulosus g protein linked acetylcholine receptor gar 2a 0.0154 1 1
Schistosoma mansoni adenoreceptor 0.0154 1 1
Loa Loa (eye worm) G-protein-linked acetylcholine receptor protein 2 0.0154 1 1
Echinococcus granulosus neuropeptides capa receptor 0.0154 1 1
Loa Loa (eye worm) hypothetical protein 0.0154 1 1
Loa Loa (eye worm) hypothetical protein 0.0154 1 1
Loa Loa (eye worm) neuropeptide F receptor 0.0154 1 1
Echinococcus granulosus g protein coupled receptor 0.0154 1 1
Loa Loa (eye worm) hypothetical protein 0.0154 1 1
Schistosoma mansoni thyrotropin-releasing hormone receptor 0.0154 1 1
Brugia malayi hypothetical protein 0.0154 1 1
Schistosoma mansoni ancient conserved domain protein 2 (cyclin m2) 0.0154 1 1
Schistosoma mansoni neuropeptide receptor 0.0154 1 1
Echinococcus multilocularis neuropeptides capa receptor 0.0154 1 1
Brugia malayi GnHR receptor homolog 0.0154 1 1
Loa Loa (eye worm) hypothetical protein 0.0154 1 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0154 1 1
Brugia malayi neuropeptide F receptor 0.0154 1 1
Echinococcus granulosus tm gpcr rhodopsin 0.0154 1 1
Onchocerca volvulus 0.0154 1 0.5
Brugia malayi putative neuropeptide receptor 0.0154 1 1
Loa Loa (eye worm) hypothetical protein 0.0154 1 1
Loa Loa (eye worm) hypothetical protein 0.0154 1 1
Echinococcus granulosus allatostatin A receptor 0.0154 1 1
Leishmania major 0.0125 0.4033 0.5
Echinococcus granulosus neuropeptide receptor A26 0.0154 1 1
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0154 1 1
Echinococcus granulosus G protein coupled 5 hydroxytryptamine receptor 0.0154 1 1
Onchocerca volvulus 0.0154 1 0.5
Schistosoma mansoni hypothetical protein 0.0154 1 1
Schistosoma mansoni myosin xvIII 0.0154 1 1
Loa Loa (eye worm) hypothetical protein 0.0154 1 1
Echinococcus granulosus growth hormone secretagogue receptor type 1 0.0154 1 1
Brugia malayi Tachykinin-like peptides receptor 99D 0.0154 1 1
Echinococcus multilocularis orexin receptor type 2 0.0154 1 1
Loa Loa (eye worm) hypothetical protein 0.0154 1 1
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.0125 0.4033 0.5
Onchocerca volvulus 0.0154 1 0.5
Onchocerca volvulus 0.0154 1 0.5
Echinococcus granulosus alpha 1A adrenergic receptor 0.0154 1 1
Echinococcus multilocularis fmrfamide receptor 0.0154 1 1
Echinococcus granulosus neuropeptide FF receptor 2 0.0154 1 1
Loa Loa (eye worm) hypothetical protein 0.0154 1 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0154 1 1
Onchocerca volvulus 0.0154 1 0.5
Echinococcus multilocularis G protein coupled receptor 139 0.0154 1 1
Loa Loa (eye worm) hypothetical protein 0.0154 1 1
Loa Loa (eye worm) hypothetical protein 0.0154 1 1
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.0125 0.4033 0.5
Brugia malayi G-protein coupled receptor 0.0154 1 1
Brugia malayi Melatonin receptor type 1A 0.0154 1 1
Echinococcus multilocularis sex peptide receptor 0.0154 1 1
Brugia malayi hypothetical protein 0.0154 1 1
Trypanosoma brucei fructose-1,6-bisphosphatase 0.0125 0.4033 0.5
Loa Loa (eye worm) hypothetical protein 0.0154 1 1
Brugia malayi Unidentified vitellogenin-linked transcript protein 6, putative 0.0154 1 1
Schistosoma mansoni histamine h1 receptor 0.0154 1 1
Loa Loa (eye worm) hypothetical protein 0.0154 1 1
Brugia malayi Serotonin receptor 0.0154 1 1
Onchocerca volvulus 0.0154 1 0.5
Loa Loa (eye worm) gonadotropin-releasing hormone receptor 2 0.0154 1 1
Echinococcus granulosus biogenic amine 5HT receptor 0.0154 1 1
Schistosoma mansoni neuropeptide F-like receptor 0.0154 1 1
Echinococcus multilocularis neuropeptide Y receptor 0.0154 1 1
Onchocerca volvulus 0.0154 1 0.5
Echinococcus granulosus fmrfamide receptor 0.0154 1 1
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor 0.0154 1 1
Loa Loa (eye worm) G-protein coupled receptor 0.0154 1 1
Echinococcus granulosus tm gpcr rhodopsin 0.0154 1 1
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0154 1 1
Schistosoma mansoni peptide (allatostatin/somatostatin)-like receptor 0.0154 1 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0154 1 1
Onchocerca volvulus 0.0154 1 0.5
Schistosoma mansoni amine GPCR 0.0154 1 1
Echinococcus granulosus somatostatin receptor 0.0154 1 1
Loa Loa (eye worm) hypothetical protein 0.0154 1 1
Schistosoma mansoni opsin-like receptor 0.0154 1 1
Brugia malayi hypothetical protein 0.0154 1 1
Brugia malayi sulfakinin receptor protein 0.0154 1 1
Brugia malayi gonadotropin-releasing hormone receptor 2 0.0154 1 1
Loa Loa (eye worm) hypothetical protein 0.0154 1 1
Loa Loa (eye worm) hypothetical protein 0.0154 1 1
Loa Loa (eye worm) hypothetical protein 0.0154 1 1
Schistosoma mansoni amine GPCR 0.0154 1 1
Echinococcus granulosus tachykinin peptides receptor 99D 0.0154 1 1
Loa Loa (eye worm) hypothetical protein 0.0154 1 1
Echinococcus granulosus G protein coupled receptor 139 0.0154 1 1
Echinococcus granulosus 7TM GPCR rhodopsin 0.0154 1 1
Echinococcus granulosus rhodopsin orphan GPCR 0.0154 1 1
Loa Loa (eye worm) hypothetical protein 0.0154 1 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0154 1 1
Echinococcus multilocularis peptide (allatostatin:somatostatin) 0.0154 1 1
Echinococcus granulosus rhodopsin orphan GPCR 0.0154 1 1
Loa Loa (eye worm) hypothetical protein 0.0154 1 1
Brugia malayi hypothetical protein 0.0154 1 1
Echinococcus multilocularis alpha 1A adrenergic receptor 0.0154 1 1
Loa Loa (eye worm) hypothetical protein 0.0154 1 1
Schistosoma mansoni neuropeptide f receptor 76f 0.0154 1 1
Echinococcus granulosus g-protein coupled receptor 0.0154 1 1
Echinococcus multilocularis neuropeptide receptor 0.0154 1 1
Echinococcus multilocularis neuropeptide FF receptor 2 0.0154 1 1
Onchocerca volvulus 0.0154 1 0.5
Echinococcus multilocularis neuropeptide receptor 0.0154 1 1
Schistosoma mansoni amine GPCR 0.0154 1 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0154 1 1
Echinococcus granulosus serotonin receptor 0.0154 1 1
Echinococcus multilocularis rhodopsin orphan GPCR 0.0154 1 1
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor 0.0154 1 1
Schistosoma mansoni opsin-like receptor 0.0154 1 1
Schistosoma mansoni biogenic amine (5HT) receptor 0.0154 1 1
Schistosoma mansoni biogenic amine (dopamine) receptor 0.0154 1 1
Echinococcus granulosus peptide allatostatin:somatostatin 0.0154 1 1
Loa Loa (eye worm) hypothetical protein 0.0154 1 1
Schistosoma mansoni amine GPCR 0.0154 1 1
Schistosoma mansoni alpha-1 adrenergic receptor 0.0154 1 1
Loa Loa (eye worm) 5-hydroxytryptamine 2C receptor 0.0154 1 1
Brugia malayi Dopamine receptor protein 1 0.0154 1 1
Loa Loa (eye worm) hypothetical protein 0.0154 1 1
Schistosoma mansoni neuropeptide receptor 0.0154 1 1
Echinococcus multilocularis g protein coupled receptor 0.0154 1 1
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0154 1 1
Echinococcus multilocularis rhodopsin orphan GPCR 0.0154 1 1
Schistosoma mansoni hypothetical protein 0.0154 1 1
Loa Loa (eye worm) hypothetical protein 0.0154 1 1
Echinococcus granulosus dro:myosuppressin receptor 0.0154 1 1
Loa Loa (eye worm) hypothetical protein 0.0154 1 1
Loa Loa (eye worm) hypothetical protein 0.0154 1 1
Echinococcus granulosus neuropeptide s receptor 0.0154 1 1
Onchocerca volvulus 0.0154 1 0.5
Echinococcus granulosus thyrotropin releasing hormone receptor 0.0154 1 1
Onchocerca volvulus Neuropeptide F receptor homolog 0.0154 1 0.5
Brugia malayi neuropeptide F receptor 0.0154 1 1
Brugia malayi putative neuropeptide receptor NPR1 0.0154 1 1
Echinococcus granulosus neuropeptide receptor 0.0154 1 1
Schistosoma mansoni peptide (allatostatin)-like receptor 0.0154 1 1
Loa Loa (eye worm) hypothetical protein 0.0154 1 1
Echinococcus multilocularis rhodopsin orphan GPCR 0.0154 1 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0154 1 1
Loa Loa (eye worm) hypothetical protein 0.0154 1 1
Toxoplasma gondii fructose-bisphospatase II 0.0125 0.4033 0.5
Schistosoma mansoni biogenic amine receptor 0.0154 1 1
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor 0.0154 1 1
Echinococcus granulosus tm gpcr rhodopsin 0.0154 1 1
Loa Loa (eye worm) hypothetical protein 0.0154 1 1
Echinococcus multilocularis G-protein coupled receptor, putative 0.0154 1 1
Echinococcus multilocularis g protein linked acetylcholine receptor gar 2a 0.0154 1 1
Echinococcus granulosus g protein coupled receptor 0.0154 1 1
Loa Loa (eye worm) G-protein coupled receptor 0.0154 1 1
Schistosoma mansoni neuropeptide F-like receptor 0.0154 1 1
Loa Loa (eye worm) hypothetical protein 0.0154 1 1
Echinococcus multilocularis neuropeptide receptor A26 0.0154 1 1
Echinococcus multilocularis neuropeptides capa receptor 0.0154 1 1
Echinococcus multilocularis tachykinin peptides receptor 99D 0.0154 1 1
Onchocerca volvulus 0.0154 1 0.5
Echinococcus granulosus rhodopsin orphan GPCR 0.0154 1 1
Echinococcus granulosus sex peptide receptor 0.0154 1 1
Schistosoma mansoni biogenic amine (dopamine) receptor 0.0154 1 1
Schistosoma mansoni opsin-like receptor 0.0154 1 1
Loa Loa (eye worm) hypothetical protein 0.0154 1 1
Echinococcus granulosus neuropeptide Y receptor 0.0154 1 1
Onchocerca volvulus 0.0154 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0154 1 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0154 1 1
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor 0.0154 1 1
Echinococcus granulosus rhodopsin orphan GPCR 0.0154 1 1
Brugia malayi Dopamine receptor 0.0154 1 1
Brugia malayi hypothetical protein 0.0154 1 1
Brugia malayi hypothetical protein 0.0154 1 1
Echinococcus multilocularis neuropeptide s receptor 0.0154 1 1
Echinococcus granulosus neuropeptides capa receptor 0.0154 1 1
Echinococcus multilocularis somatostatin receptor 0.0154 1 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0154 1 1
Echinococcus multilocularis dro:myosuppressin receptor 0.0154 1 1
Echinococcus granulosus biogenic amine 5HT receptor 0.0154 1 1
Echinococcus multilocularis g protein coupled receptor 0.0154 1 1
Schistosoma mansoni neuropeptide receptor 0.0154 1 1
Onchocerca volvulus 0.0154 1 0.5
Echinococcus multilocularis g protein coupled receptor 0.0154 1 1
Echinococcus multilocularis rhodopsin orphan GPCR 0.0154 1 1
Loa Loa (eye worm) hypothetical protein 0.0154 1 1
Loa Loa (eye worm) hypothetical protein 0.0154 1 1
Brugia malayi ORL1-like opioid receptor 0.0154 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.0004 uM Antiviral activity against HCMV in human foreskin fibroblast assessed as inhibition of virus plaque formation ChEMBL. 17513108
IC50 (binding) = 0.017 uM Inhibition of human cytomegalovirus DNA polymerase ChEMBL. 17513108

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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