Detailed information for compound 329978

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 473.607 | Formula: C29H35N3O3
  • H donors: 2 H acceptors: 3 LogP: 3.17 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C1NCC(C1)N(C)C)Cn1c2cc(ccc2c(c1c1ccccc1)C1CCCCC1)C(=O)O
  • InChi: 1S/C29H35N3O3/c1-31(2)22-16-24(30-17-22)26(33)18-32-25-15-21(29(34)35)13-14-23(25)27(19-9-5-3-6-10-19)28(32)20-11-7-4-8-12-20/h4,7-8,11-15,19,22,24,30H,3,5-6,9-10,16-18H2,1-2H3,(H,34,35)
  • InChiKey: MSYRPIBBKMBIGF-UHFFFAOYSA-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
Hepatitis C virus Hepatitis C virus NS5B RNA-dependent RNA polymerase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_128192 All targets in OG5_128192
Leishmania donovani PIF1 helicase-like protein, putative Get druggable targets OG5_128192 All targets in OG5_128192
Candida albicans DNA helicase Get druggable targets OG5_128192 All targets in OG5_128192
Candida albicans similar to putative DNA helicase involved in repair and recombination of mitochondrial DNA that also plays a role in (nuclear) c Get druggable targets OG5_128192 All targets in OG5_128192
Schistosoma japonicum ko:K01529 PIF1 5'-to-3' DNA helicase [EC:3.6.1.-], putative Get druggable targets OG5_128192 All targets in OG5_128192
Leishmania donovani PIF1 helicase-like protein, putative Get druggable targets OG5_128192 All targets in OG5_128192
Entamoeba histolytica DNA repair and recombination protein, putative Get druggable targets OG5_128192 All targets in OG5_128192
Trypanosoma congolense DNA repair and recombination protein, mitochondrial precursor, putative Get druggable targets OG5_128192 All targets in OG5_128192
Leishmania mexicana PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative Get druggable targets OG5_128192 All targets in OG5_128192
Trypanosoma brucei gambiense DNA repair and recombination helicase protein PIF1, putative,DNA repair and recombination protein, mitochondrial precursor, puta Get druggable targets OG5_128192 All targets in OG5_128192
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative Get druggable targets OG5_128192 All targets in OG5_128192
Leishmania infantum PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative Get druggable targets OG5_128192 All targets in OG5_128192
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative Get druggable targets OG5_128192 All targets in OG5_128192
Leishmania braziliensis PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative Get druggable targets OG5_128192 All targets in OG5_128192
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative Get druggable targets OG5_128192 All targets in OG5_128192
Entamoeba histolytica hypothetical protein, conserved Get druggable targets OG5_128192 All targets in OG5_128192
Leishmania mexicana PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative Get druggable targets OG5_128192 All targets in OG5_128192
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative Get druggable targets OG5_128192 All targets in OG5_128192
Echinococcus multilocularis ATP dependent DNA helicase PIF1 Get druggable targets OG5_128192 All targets in OG5_128192
Trypanosoma congolense DNA repair and recombination helicase protein PIF6 Get druggable targets OG5_128192 All targets in OG5_128192
Echinococcus granulosus ATP dependent DNA helicase PIF1 Get druggable targets OG5_128192 All targets in OG5_128192
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative Get druggable targets OG5_128192 All targets in OG5_128192
Leishmania braziliensis PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative Get druggable targets OG5_128192 All targets in OG5_128192
Giardia lamblia Rrm3p helicase Get druggable targets OG5_128192 All targets in OG5_128192
Schistosoma mansoni hypothetical protein Get druggable targets OG5_128192 All targets in OG5_128192
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 Get druggable targets OG5_128192 All targets in OG5_128192
Trypanosoma brucei gambiense DNA repair and recombination helicase protein PIF1, putative,DNA repair and recombination protein, mitochondrial precursor, puta Get druggable targets OG5_128192 All targets in OG5_128192
Candida albicans similar to PIF1 DNA helicase Get druggable targets OG5_128192 All targets in OG5_128192
Leishmania infantum PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative Get druggable targets OG5_128192 All targets in OG5_128192
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 Get druggable targets OG5_128192 All targets in OG5_128192
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) TK protein kinase 0.0106 1 1
Echinococcus multilocularis Immunoglobulin 0.0023 0.1627 0.1678
Brugia malayi Immunoglobulin I-set domain containing protein 0.0023 0.1627 0.1627
Echinococcus multilocularis tyrosine protein kinase HCK 0.0033 0.2559 0.2639
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.0023 0.1627 0.1678
Loa Loa (eye worm) hypothetical protein 0.0027 0.2016 0.2016
Echinococcus granulosus tyrosine protein kinase HCK 0.0033 0.2559 0.2639
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.0034 0.2654 0.5
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0034 0.2654 0.5
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.004 0.3323 0.3428
Loa Loa (eye worm) TK protein kinase 0.0036 0.2946 0.2946
Schistosoma mansoni hypothetical protein 0.0034 0.2654 0.2738
Schistosoma mansoni tyrosine kinase 0.004 0.3323 0.3428
Loa Loa (eye worm) hypothetical protein 0.0023 0.1627 0.1627
Echinococcus granulosus ATP dependent DNA helicase PIF1 0.0034 0.2654 0.2738
Schistosoma mansoni cell adhesion molecule 0.0027 0.2016 0.208
Echinococcus granulosus tyrosine protein kinase Src64B 0.004 0.3323 0.3428
Echinococcus multilocularis tyrosine protein kinase Srms 0.0036 0.2946 0.3038
Loa Loa (eye worm) hypothetical protein 0.0023 0.1627 0.1627
Schistosoma mansoni vesicular amine transporter 0.0023 0.1627 0.1678
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0034 0.2654 0.5
Echinococcus multilocularis tyrosine protein kinase Blk 0.0036 0.2946 0.3038
Echinococcus granulosus tyrosine protein kinase Fyn 0.004 0.3323 0.3428
Echinococcus granulosus c src tyrosine kinase 0.0011 0.0326 0.0336
Schistosoma mansoni tyrosine kinase 0.0011 0.0326 0.0336
Echinococcus multilocularis tyrosine protein kinase Fyn 0.004 0.3323 0.3428
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0036 0.2946 0.3038
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.0011 0.0326 0.0336
Echinococcus granulosus Immunoglobulin 0.0023 0.1627 0.1678
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.004 0.3323 0.3428
Echinococcus granulosus tyrosine protein kinase Src42A 0.0033 0.262 0.2702
Echinococcus granulosus tyrosine protein kinase Fyn 0.004 0.3323 0.3428
Echinococcus granulosus roundabout 2 0.003 0.2322 0.2395
Echinococcus granulosus tyrosine protein kinase Fyn 0.004 0.3323 0.3428
Loa Loa (eye worm) hypothetical protein 0.0023 0.1627 0.1627
Echinococcus granulosus tyrosine protein kinase Btk29A 0.0011 0.0326 0.0336
Brugia malayi SRC-1 0.004 0.3323 0.3323
Echinococcus granulosus tyrosine kinase 0.0036 0.2946 0.3038
Loa Loa (eye worm) SRC-1 0.004 0.3323 0.3323
Loa Loa (eye worm) TK protein kinase 0.0033 0.2559 0.2559
Echinococcus granulosus defective proboscis extension response 0.0023 0.1627 0.1678
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.0036 0.2946 0.3038
Echinococcus multilocularis tyrosine protein kinase Fyn 0.004 0.3323 0.3428
Schistosoma mansoni tyrosine kinase 0.001 0.0257 0.0265
Loa Loa (eye worm) hypothetical protein 0.003 0.2322 0.2322
Echinococcus multilocularis tyrosine protein kinase Src64B 0.004 0.3323 0.3428
Entamoeba histolytica hypothetical protein, conserved 0.0034 0.2654 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.1627 0.1627
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.0034 0.2654 0.5
Echinococcus granulosus neuroglian 0.0026 0.1932 0.1993
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0034 0.2654 0.5
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.0034 0.2654 0.2738
Entamoeba histolytica DNA repair and recombination protein, putative 0.0034 0.2654 1
Echinococcus multilocularis fibroblast growth factor receptor 4 0.0103 0.9695 1
Brugia malayi protein-tyrosine kinase 0.0036 0.2946 0.2946
Echinococcus multilocularis basic fibroblast growth factor receptor 1 A 0.0103 0.9695 1
Echinococcus granulosus tyrosine protein kinase Lyn 0.004 0.3323 0.3428
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0031 0.2342 0.2342
Schistosoma mansoni Neurotrimin precursor (hNT) 0.0023 0.1627 0.1678
Schistosoma mansoni tyrosine kinase 0.0011 0.0326 0.0336
Echinococcus multilocularis tyrosine protein kinase Abl 0.0011 0.0326 0.0336
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.004 0.3323 0.3428
Brugia malayi Immunoglobulin I-set domain containing protein 0.0031 0.2342 0.2342
Echinococcus granulosus tyrosine protein kinase Blk 0.0036 0.2946 0.3038
Loa Loa (eye worm) hypothetical protein 0.0023 0.1627 0.1627
Echinococcus granulosus tyrosine protein kinase Src42A 0.004 0.3323 0.3428
Echinococcus multilocularis tyrosine protein kinase Fyn 0.004 0.3323 0.3428
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.0011 0.0326 0.0336
Brugia malayi Tyrosine-protein kinase abl-1 0.0011 0.0326 0.0326
Echinococcus multilocularis roundabout 2 0.003 0.2322 0.2395
Echinococcus multilocularis neuroglian 0.0026 0.1932 0.1993
Echinococcus granulosus fibroblast growth factor receptor 4 0.0103 0.9695 1
Echinococcus multilocularis Immunoglobulin 0.0023 0.1627 0.1678
Brugia malayi Fibronectin type III domain containing protein 0.0023 0.1627 0.1627
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0027 0.2016 0.208
Giardia lamblia Rrm3p helicase 0.0034 0.2654 0.5
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.0034 0.2654 0.5
Brugia malayi hypothetical protein 0.0023 0.1627 0.1627
Loa Loa (eye worm) hypothetical protein 0.003 0.2322 0.2322
Schistosoma mansoni tyrosine kinase 0.004 0.3323 0.3428
Schistosoma mansoni nephrin 0.0026 0.1932 0.1993
Echinococcus multilocularis tyrosine protein kinase Src42A 0.004 0.3323 0.3428
Trichomonas vaginalis conserved hypothetical protein 0.0034 0.2654 0.5
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.004 0.3323 0.3428
Echinococcus multilocularis basement membrane specific heparan sulfate 0.0023 0.1627 0.1678
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0034 0.2654 0.5
Echinococcus multilocularis c src tyrosine kinase 0.0011 0.0326 0.0336
Echinococcus granulosus twitchin 0.0026 0.1932 0.1993
Schistosoma mansoni tyrosine kinase 0.0103 0.9695 1
Echinococcus multilocularis tyrosine protein kinase Fgr 0.004 0.3323 0.3428
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0033 0.262 0.2702
Echinococcus granulosus basic fibroblast growth factor receptor 1 A 0.0103 0.9695 1
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.004 0.3323 0.3428
Loa Loa (eye worm) hypothetical protein 0.0023 0.1627 0.1627

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 0.7 uM Effective concentration required to inhibit replication of subgenomic HCV RNA in HUH-7 cells ChEMBL. 15999993
EC50 (functional) = 0.7 uM Effective concentration required to inhibit replication of subgenomic HCV RNA in HUH-7 cells ChEMBL. 15999993
IC50 (binding) = 71 nM Inhibitory activity against by hepatitis C virus NS5B polymerase ChEMBL. 15999993
IC50 (binding) = 71 nM Inhibitory activity against by hepatitis C virus NS5B polymerase ChEMBL. 15999993

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 15999993

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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