Detailed information for compound 457086

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 433.952 | Formula: C21H24ClN3O3S
  • H donors: 2 H acceptors: 3 LogP: 3.49 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: C[C@@H](CN(Cc1cc2c(s1)n(C)cc(c2=O)C(=O)NCc1ccc(cc1)Cl)C)O
  • InChi: 1S/C21H24ClN3O3S/c1-13(26)10-24(2)11-16-8-17-19(27)18(12-25(3)21(17)29-16)20(28)23-9-14-4-6-15(22)7-5-14/h4-8,12-13,26H,9-11H2,1-3H3,(H,23,28)/t13-/m0/s1
  • InChiKey: SHTWNFWCUXHAJL-ZDUSSCGKSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

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
Babesia bovis DNA polymerase delta subunit 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
Trypanosoma brucei DNA polymerase delta catalytic subunit, putative 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
Leishmania infantum 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
Trypanosoma brucei gambiense 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
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
Plasmodium vivax DNA polymerase delta catalytic subunit, putative 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
Schistosoma japonicum ko:K02327 DNA polymerase delta subunit 1, 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
Onchocerca volvulus DNA polymerase delta catalytic subunit homolog Get druggable targets OG5_127429 All targets in OG5_127429
Giardia lamblia DNA polymerase delta, catalytic subunit 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
Leishmania braziliensis 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
Trypanosoma congolense DNA polymerase delta catalytic subunit, putative 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
Echinococcus multilocularis DNA polymerase delta catalytic subunit 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
Loa Loa (eye worm) DNA-directed DNA polymerase III 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
Plasmodium falciparum 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
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
Leishmania major DNA polymerase delta catalytic subunit, putative 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
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
Toxoplasma gondii DNA polymerase family B protein 0.003 0.0009 0.0076
Trichomonas vaginalis DNA polymerase delta catalytic subunit, putative 0.003 0.0009 0.0076
Toxoplasma gondii DNA polymerase (pol2) superfamily protein 0.003 0.0009 0.0076
Echinococcus granulosus DNA polymerase delta catalytic subunit 0.0092 0.1176 1
Echinococcus granulosus DNA polymerase alpha catalytic subunit 0.003 0.0009 0.0076
Leishmania major DNA polymerase delta catalytic subunit, putative 0.0092 0.1176 1
Echinococcus multilocularis DNA polymerase alpha catalytic subunit 0.003 0.0009 0.0076
Schistosoma mansoni DNA polymerase alpha catalytic subunit 0.003 0.0009 0.0076
Mycobacterium ulcerans isocitrate lyase AceAb 0.0559 1 0.5
Mycobacterium tuberculosis Probable isocitrate lyase AceAa [first part] (isocitrase) (isocitratase) (Icl) 0.0559 1 0.5
Echinococcus multilocularis DNA polymerase delta catalytic subunit 0.0092 0.1176 1
Plasmodium falciparum DNA polymerase delta catalytic subunit 0.0092 0.1176 1
Giardia lamblia DNA polymerase delta, catalytic subunit 0.0092 0.1176 1
Trypanosoma cruzi arginine N-methyltransferase, putative 0.0047 0.0319 0.2654
Echinococcus multilocularis dna polymerase epsilon catalytic subunit a 0.003 0.0009 0.0076
Loa Loa (eye worm) hypothetical protein 0.0047 0.0319 0.2654
Mycobacterium tuberculosis Probable isocitrate lyase AceAb [second part] (isocitrase) (isocitratase) (Icl) 0.0559 1 0.5
Mycobacterium tuberculosis Isocitrate lyase Icl (isocitrase) (isocitratase) 0.0559 1 0.5
Toxoplasma gondii DNA polymerase 0.0092 0.1176 1
Plasmodium vivax DNA polymerase epsilon, catalytic subunit a, putative 0.003 0.0009 0.0076
Schistosoma mansoni DNA polymerase epsilon catalytic subunit 0.003 0.0009 0.0076
Brugia malayi hypothetical protein 0.0047 0.0319 0.2654
Schistosoma mansoni DNA polymerase delta catalytic subunit 0.0092 0.1176 1
Trichomonas vaginalis DNA polymerase alpha catalytic subunit, putative 0.003 0.0009 0.0076
Trypanosoma cruzi DNA polymerase delta catalytic subunit, putative 0.0075 0.0857 0.7266
Trypanosoma brucei DNA polymerase delta catalytic subunit, putative 0.0092 0.1176 1
Echinococcus granulosus dna polymerase epsilon catalytic subunit a 0.003 0.0009 0.0076
Trypanosoma brucei Protein arginine N-methyltransferase 1 catalytic subunit 0.0047 0.0319 0.2654
Trypanosoma cruzi DNA polymerase delta catalytic subunit, putative 0.0092 0.1176 1
Entamoeba histolytica DNA polymerase delta catalytic subunit, putative 0.0092 0.1176 1
Trichomonas vaginalis DNA polymerase II, putative 0.003 0.0009 0.0076
Brugia malayi DNA polymerase delta catalytic subunit 0.0092 0.1176 1
Loa Loa (eye worm) DNA-directed DNA polymerase III 0.0092 0.1176 1
Trypanosoma cruzi arginine N-methyltransferase, putative 0.0047 0.0319 0.2654
Plasmodium vivax DNA polymerase zeta catalytic subunit, putative 0.003 0.0009 0.0076
Leishmania major DNA polymerase I alpha catalytic subunit, putative 0.003 0.0009 0.0076
Plasmodium vivax DNA polymerase delta catalytic subunit, putative 0.0092 0.1176 1
Mycobacterium ulcerans isocitrate lyase Icl 0.0559 1 0.5
Plasmodium vivax DNA polymerase alpha, putative 0.003 0.0009 0.0076
Trichomonas vaginalis DNA polymerase alpha catalytic subunit, putative 0.003 0.0009 0.0076
Leishmania major DNA polymerase epsilon catalytic subunit, putative 0.003 0.0009 0.0076
Onchocerca volvulus DNA polymerase delta catalytic subunit homolog 0.0092 0.1176 1
Schistosoma mansoni DNA polymerase zeta catalytic subunit 0.003 0.0009 0.0076
Echinococcus granulosus DNA polymerase zeta catalytic subunit 0.003 0.0009 0.0076
Trichomonas vaginalis DNA polymerase zeta catalytic subunit, putative 0.0092 0.1176 1
Echinococcus multilocularis DNA polymerase zeta catalytic subunit 0.003 0.0009 0.0076

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 7 nM Antiviral activity against HCMV Davis in HFF cells by plaque reduction assay ChEMBL. 17434304
IC50 (binding) = 35 nM Inhibition of HCMV DNA polymerase by scintillation proximity assay ChEMBL. 17434304
IC50 (binding) = 35 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.

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