Detailed information for compound 457039

Basic information

Technical information
  • TDR Targets ID: 457039
  • Name: N-[(4-chlorophenyl)methyl]-2-[[cyclopropyl-(2 -hydroxy-2-phenylethyl)amino]methyl]-7-methyl -4-oxothieno[2,3-b]pyridine-5-carboxamide
  • MW: 522.058 | Formula: C28H28ClN3O3S
  • H donors: 2 H acceptors: 3 LogP: 5.14 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: Clc1ccc(cc1)CNC(=O)c1cn(C)c2c(c1=O)cc(s2)CN(C1CC1)CC(c1ccccc1)O
  • InChi: 1S/C28H28ClN3O3S/c1-31-16-24(27(35)30-14-18-7-9-20(29)10-8-18)26(34)23-13-22(36-28(23)31)15-32(21-11-12-21)17-25(33)19-5-3-2-4-6-19/h2-10,13,16,21,25,33H,11-12,14-15,17H2,1H3,(H,30,35)
  • InChiKey: JOXITBXJHYNRGO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

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

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5) Human herpesvirus 5 DNA polymerase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Giardia lamblia DNA polymerase delta, catalytic subunit Get druggable targets OG5_127429 All targets in OG5_127429
Onchocerca volvulus DNA polymerase delta catalytic subunit homolog Get druggable targets OG5_127429 All targets in OG5_127429
Leishmania braziliensis DNA polymerase delta catalytic subunit, putative Get druggable targets OG5_127429 All targets in OG5_127429
Brugia malayi DNA polymerase delta catalytic subunit Get druggable targets OG5_127429 All targets in OG5_127429
Candida albicans N terminus of DNA-directed DNA polymerase III (delta) Get druggable targets OG5_127429 All targets in OG5_127429
Plasmodium vivax DNA polymerase delta catalytic subunit, putative Get druggable targets OG5_127429 All targets in OG5_127429
Toxoplasma gondii DNA polymerase Get druggable targets OG5_127429 All targets in OG5_127429
Schistosoma japonicum ko:K02327 DNA polymerase delta subunit 1, putative Get druggable targets OG5_127429 All targets in OG5_127429
Trypanosoma congolense DNA polymerase delta catalytic subunit, putative Get druggable targets OG5_127429 All targets in OG5_127429
Candida albicans hypothetical protein Get druggable targets OG5_127429 All targets in OG5_127429
Echinococcus multilocularis DNA polymerase delta catalytic subunit Get druggable targets OG5_127429 All targets in OG5_127429
Leishmania mexicana DNA polymerase delta catalytic subunit, putative Get druggable targets OG5_127429 All targets in OG5_127429
Plasmodium berghei DNA polymerase delta catalytic subunit, putative Get druggable targets OG5_127429 All targets in OG5_127429
Loa Loa (eye worm) DNA-directed DNA polymerase III Get druggable targets OG5_127429 All targets in OG5_127429
Plasmodium yoelii DNA polymerase delta catalytic subunit Get druggable targets OG5_127429 All targets in OG5_127429
Trypanosoma cruzi DNA polymerase delta catalytic subunit, putative Get druggable targets OG5_127429 All targets in OG5_127429
Plasmodium falciparum DNA polymerase delta catalytic subunit Get druggable targets OG5_127429 All targets in OG5_127429
Echinococcus granulosus DNA polymerase delta catalytic subunit Get druggable targets OG5_127429 All targets in OG5_127429
Schistosoma mansoni DNA polymerase delta catalytic subunit Get druggable targets OG5_127429 All targets in OG5_127429
Candida albicans N terminus of DNA-directed DNA polymerase III (delta) Get druggable targets OG5_127429 All targets in OG5_127429
Leishmania major DNA polymerase delta catalytic subunit, putative Get druggable targets OG5_127429 All targets in OG5_127429
Cryptosporidium hominis DNA polymerase family B subunit Get druggable targets OG5_127429 All targets in OG5_127429
Babesia bovis DNA polymerase delta subunit Get druggable targets OG5_127429 All targets in OG5_127429
Plasmodium knowlesi DNA polymerase delta catalytic subunit, putative Get druggable targets OG5_127429 All targets in OG5_127429
Trypanosoma brucei DNA polymerase delta catalytic subunit, putative Get druggable targets OG5_127429 All targets in OG5_127429
Neospora caninum DNA polymerase (EC 2.7.7.7), related Get druggable targets OG5_127429 All targets in OG5_127429
Leishmania infantum DNA polymerase delta catalytic subunit, putative Get druggable targets OG5_127429 All targets in OG5_127429
Entamoeba histolytica DNA polymerase delta catalytic subunit, putative Get druggable targets OG5_127429 All targets in OG5_127429
Trypanosoma brucei gambiense DNA polymerase delta catalytic subunit, putative Get druggable targets OG5_127429 All targets in OG5_127429
Trichomonas vaginalis DNA polymerase zeta catalytic subunit, putative Get druggable targets OG5_127429 All targets in OG5_127429
Leishmania donovani DNA polymerase delta catalytic subunit, putative Get druggable targets OG5_127429 All targets in OG5_127429
Theileria parva DNA polymerase delta catalytic subunit, putative Get druggable targets OG5_127429 All targets in OG5_127429
Cryptosporidium parvum DNA polymerase delta catalytic subunit. DNAQ-like 3-5 exonuclease; RNAseH fold Get druggable targets OG5_127429 All targets in OG5_127429
Trypanosoma cruzi DNA polymerase delta catalytic subunit, putative Get druggable targets OG5_127429 All targets in OG5_127429
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
Loa Loa (eye worm) hexokinase 0.0346 0.5489 0.5329
Echinococcus multilocularis hexokinase 0.0346 0.5489 0.5329
Trypanosoma brucei hexokinase, putative 0.0346 0.5489 1
Trypanosoma brucei hexokinase 0.0346 0.5489 1
Brugia malayi hexokinase type II 0.011 0.0704 0.0375
Trypanosoma cruzi hexokinase, putative 0.0346 0.5489 1
Loa Loa (eye worm) hypothetical protein 0.0236 0.3258 0.3019
Entamoeba histolytica glycogen phosphorylase, putative 0.0246 0.3457 0.3225
Onchocerca volvulus 0.0346 0.5489 0.5329
Echinococcus multilocularis glycogen phosphorylase 0.0568 1 1
Echinococcus multilocularis hexokinase type 2 0.0346 0.5489 0.5329
Echinococcus granulosus hexokinase 0.0346 0.5489 0.5329
Loa Loa (eye worm) hypothetical protein 0.011 0.0704 0.0375
Echinococcus granulosus glycogen phosphorylase 0.0568 1 1
Trichomonas vaginalis glycogen phosphorylase, putative 0.0568 1 1
Leishmania major hexokinase, putative 0.0346 0.5489 1
Entamoeba histolytica glycogen phosphorylase, putative 0.0568 1 1
Onchocerca volvulus 0.0346 0.5489 0.5329
Echinococcus granulosus Glycosyl transferase family 35 0.0568 1 1
Chlamydia trachomatis glycogen phosphorylase 0.0568 1 0.5
Schistosoma mansoni glycogen phosphorylase 0.0568 1 1
Echinococcus multilocularis hexokinase 0.0346 0.5489 0.5329
Echinococcus multilocularis hexokinase 0.0346 0.5489 0.5329
Loa Loa (eye worm) hexokinase type II 0.0346 0.5489 0.5329
Brugia malayi hexokinase 0.0346 0.5489 0.5329
Entamoeba histolytica glycogen phosphorylase, putative 0.0246 0.3457 0.3225
Loa Loa (eye worm) glycogen phosphorylase 0.0568 1 1
Trypanosoma cruzi DNA polymerase delta catalytic subunit, putative 0.0092 0.0342 0.0624
Loa Loa (eye worm) hypothetical protein 0.011 0.0704 0.0375
Schistosoma mansoni hexokinase 0.0346 0.5489 0.5329
Mycobacterium ulcerans glycogen phosphorylase GlgP 0.0246 0.3457 0.5
Echinococcus multilocularis Glycosyl transferase, family 35 0.0568 1 1
Echinococcus granulosus hexokinase type 2 0.0346 0.5489 0.5329
Mycobacterium tuberculosis Probable glycogen phosphorylase GlgP 0.0246 0.3457 0.5
Entamoeba histolytica glycogen phosphorylase, putative 0.0568 1 1
Plasmodium falciparum hexokinase 0.0346 0.5489 1
Trypanosoma cruzi hexokinase, putative 0.0346 0.5489 1
Treponema pallidum hexokinase (hxk) 0.0346 0.5489 0.5
Echinococcus granulosus hexokinase 0.0346 0.5489 0.5329
Brugia malayi Hexokinase family protein 0.0107 0.0644 0.0313
Plasmodium vivax hexokinase, putative 0.0346 0.5489 1
Echinococcus granulosus glycogen phosphorylase 0.0568 1 1
Loa Loa (eye worm) hexokinase 0.0346 0.5489 0.5329
Onchocerca volvulus Glycogen phosphorylase homolog 0.0568 1 1
Echinococcus granulosus hexokinase 0.0346 0.5489 0.5329
Schistosoma mansoni glycogen phosphorylase 0.0246 0.3457 0.3225
Leishmania major hexokinase, putative 0.0346 0.5489 1
Toxoplasma gondii hexokinase 0.0346 0.5489 1
Loa Loa (eye worm) hexokinase 0.0107 0.0644 0.0313
Trichomonas vaginalis glycogen phosphorylase, putative 0.0568 1 1
Onchocerca volvulus Hexokinase homolog 0.0217 0.2875 0.2622
Schistosoma mansoni glycogen phosphorylase 0.0568 1 1
Onchocerca volvulus 0.0346 0.5489 0.5329
Entamoeba histolytica hexokinase 2 0.0346 0.5489 0.5329
Loa Loa (eye worm) hexokinase 0.0217 0.2875 0.2622
Trypanosoma brucei hexokinase 0.0346 0.5489 1
Entamoeba histolytica hexokinase 1 0.0346 0.5489 0.5329
Giardia lamblia Glycogen phosphorylase 0.0568 1 1
Entamoeba histolytica glycogenphosphorylase, putative 0.0246 0.3457 0.3225
Echinococcus multilocularis glycogen phosphorylase 0.0568 1 1
Brugia malayi Hexokinase family protein 0.0217 0.2875 0.2622
Brugia malayi Hexokinase family protein 0.0346 0.5489 0.5329
Onchocerca volvulus 0.0217 0.2875 0.2622

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 5000 nM Antiviral activity against HCMV Davis in HFF cells by plaque reduction assay ChEMBL. 17434304
IC50 (binding) = 8900 nM Inhibition of HCMV DNA polymerase by scintillation proximity assay ChEMBL. 17434304
IC50 (binding) = 8900 nM Inhibition of HCMV DNA polymerase by scintillation proximity assay ChEMBL. 17434304

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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