Detailed information for compound 306281

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 514.547 | Formula: C29H27FN4O4
  • H donors: 3 H acceptors: 4 LogP: 4.97 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)[C@H](Cc1c[nH]c2c1cc(F)cc2)NC(=O)c1ccc2c(c1)nc(n2C1CCCCC1)c1cocc1
  • InChi: 1S/C29H27FN4O4/c30-20-7-8-23-22(14-20)19(15-31-23)13-25(29(36)37)33-28(35)17-6-9-26-24(12-17)32-27(18-10-11-38-16-18)34(26)21-4-2-1-3-5-21/h6-12,14-16,21,25,31H,1-5,13H2,(H,33,35)(H,36,37)/t25-/m0/s1
  • InChiKey: GBGOPESWSQRGCM-VWLOTQADSA-N  

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
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
Candida albicans DNA helicase 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
Entamoeba histolytica hypothetical protein, conserved 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
Echinococcus granulosus ATP dependent DNA helicase PIF1 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
Echinococcus multilocularis ATP dependent DNA helicase PIF1 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
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 donovani PIF1 helicase-like protein, 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
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 donovani PIF1 helicase-like 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
Schistosoma mansoni hypothetical protein 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
Trichomonas vaginalis conserved hypothetical protein 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
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
Candida albicans similar to PIF1 DNA helicase 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
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
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 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
Giardia lamblia Rrm3p helicase 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
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

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) ACC-1 protein 0.0088 0.2144 0.2144
Onchocerca volvulus 0.0088 0.2144 1
Loa Loa (eye worm) hypothetical protein 0.0088 0.2144 0.2144
Brugia malayi acetylcholine receptor alpha subunit precursor, putative 0.0088 0.2144 0.2144
Echinococcus granulosus nicotinic acetylcholine receptor subunit type 0.0088 0.2144 0.2144
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit 0.0088 0.2144 0.2144
Echinococcus multilocularis acetylcholinesterase 0.0132 1 1
Echinococcus granulosus glycine receptor subunit alpha 1 0.0088 0.2144 0.2144
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0088 0.2144 0.2144
Loa Loa (eye worm) hypothetical protein 0.0088 0.2144 0.2144
Echinococcus multilocularis acetylcholine receptor subunit beta 1 0.0088 0.2144 0.2144
Brugia malayi excitatory GABA receptor EXP-1A 0.0088 0.2144 0.2144
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 0.0088 0.2144 0.2144
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit 0.0088 0.2144 0.2144
Onchocerca volvulus Putative nachr subunit 0.0088 0.2144 1
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit 0.0088 0.2144 0.2144
Brugia malayi gamma-aminobutyric-acid receptor beta subunit precursor 0.0088 0.2144 0.2144
Schistosoma mansoni nAChR subunit 0.0088 0.2144 0.2144
Loa Loa (eye worm) acetylcholine receptor alpha subunit 0.0088 0.2144 0.2144
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0088 0.2144 0.2144
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 0.0088 0.2144 0.2144
Loa Loa (eye worm) hypothetical protein 0.0088 0.2144 0.2144
Loa Loa (eye worm) acetylcholinesterase 1 0.0132 1 1
Loa Loa (eye worm) hypothetical protein 0.0088 0.2144 0.2144
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0088 0.2144 0.2144
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0088 0.2144 0.2144
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative 0.0088 0.2144 0.2144
Brugia malayi Cation transporter family protein 0.0088 0.2144 0.2144
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0088 0.2144 0.2144
Brugia malayi Hypothetical glycine receptor like protein T20B12.9 in chromosome III 0.0088 0.2144 0.2144
Echinococcus granulosus nAChR subunit 0.0088 0.2144 0.2144
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0088 0.2144 0.2144
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0088 0.2144 0.2144
Schistosoma mansoni nAChR subunit (ShAR1-beta2-like) 0.0088 0.2144 0.2144
Echinococcus granulosus glycine receptor subunit beta 0.0088 0.2144 0.2144
Schistosoma mansoni nAChR subunit 0.0088 0.2144 0.2144
Echinococcus granulosus glycine receptor subunit alpha 1 0.0088 0.2144 0.2144
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit 0.0088 0.2144 0.2144
Schistosoma mansoni nAChR subunit 0.0088 0.2144 0.2144
Loa Loa (eye worm) ACC-1 protein 0.0088 0.2144 0.2144
Echinococcus multilocularis carboxylesterase 5A 0.0132 1 1
Onchocerca volvulus 0.0088 0.2144 1
Echinococcus granulosus carboxylesterase 5A 0.0132 1 1
Echinococcus multilocularis nAChR subunit 0.0088 0.2144 0.2144
Echinococcus granulosus Cys loop ligand gated ion channel subunit 0.0088 0.2144 0.2144
Loa Loa (eye worm) hypothetical protein 0.0088 0.2144 0.2144
Schistosoma mansoni nAChR subunit 0.0088 0.2144 0.2144
Onchocerca volvulus 0.0088 0.2144 1
Echinococcus granulosus glycine receptor subunit alpha 1 0.0088 0.2144 0.2144
Loa Loa (eye worm) glutamate-gated chloride channel alpha3A subunit 0.0088 0.2144 0.2144
Loa Loa (eye worm) hypothetical protein 0.0088 0.2144 0.2144
Onchocerca volvulus 0.0088 0.2144 1
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0088 0.2144 0.2144
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit 0.0088 0.2144 0.2144
Brugia malayi acetylcholine receptor protein, alpha-like chain, putative 0.0088 0.2144 0.2144
Echinococcus granulosus neuronal acetylcholine receptor subunit alpha 4 0.0088 0.2144 0.2144
Onchocerca volvulus 0.0088 0.2144 1
Brugia malayi acetylcholine receptor, alpha-type subunit unc-38 precursor 0.0088 0.2144 0.2144
Brugia malayi Cation transporter family protein 0.0088 0.2144 0.2144
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0088 0.2144 0.2144
Echinococcus granulosus acetylcholinesterase 0.0132 1 1
Loa Loa (eye worm) carboxylesterase 0.0132 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0132 1 1
Loa Loa (eye worm) hypothetical protein 0.0088 0.2144 0.2144
Echinococcus multilocularis glycine receptor subunit beta 0.0088 0.2144 0.2144
Onchocerca volvulus 0.0088 0.2144 1
Echinococcus multilocularis glycine receptor subunit beta 0.0088 0.2144 0.2144
Loa Loa (eye worm) hypothetical protein 0.0132 1 1
Loa Loa (eye worm) hypothetical protein 0.0088 0.2144 0.2144
Brugia malayi Cation transporter family protein 0.0088 0.2144 0.2144
Loa Loa (eye worm) excitatory GABA receptor EXP-1A 0.0088 0.2144 0.2144
Echinococcus multilocularis nicotinic acetylcholine receptor beta 1 subunit 0.0088 0.2144 0.2144
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0088 0.2144 0.2144
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0088 0.2144 0.2144
Schistosoma mansoni nAChR subunit 0.0088 0.2144 0.2144
Schistosoma mansoni nAChR subunit 0.0088 0.2144 0.2144
Loa Loa (eye worm) hypothetical protein 0.0088 0.2144 0.2144
Loa Loa (eye worm) hypothetical protein 0.0088 0.2144 0.2144
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 0.0088 0.2144 0.2144
Loa Loa (eye worm) hypothetical protein 0.0088 0.2144 0.2144
Loa Loa (eye worm) LGC-31 protein 0.0088 0.2144 0.2144
Schistosoma mansoni nAChR subunit 0.0088 0.2144 0.2144
Loa Loa (eye worm) hypothetical protein 0.0088 0.2144 0.2144
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 0.0088 0.2144 0.2144
Loa Loa (eye worm) hypothetical protein 0.0088 0.2144 0.2144
Loa Loa (eye worm) hypothetical protein 0.0088 0.2144 0.2144
Loa Loa (eye worm) hypothetical protein 0.0088 0.2144 0.2144
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0088 0.2144 0.2144
Loa Loa (eye worm) ligand-Gated ion Channel family member 0.0088 0.2144 0.2144
Loa Loa (eye worm) nicotinic acetylcholine receptor non-alpha subunit 0.0088 0.2144 0.2144
Echinococcus multilocularis neuronal acetylcholine receptor subunit alpha 4 0.0088 0.2144 0.2144
Loa Loa (eye worm) hypothetical protein 0.0088 0.2144 0.2144
Echinococcus granulosus glycine receptor subunit beta 0.0088 0.2144 0.2144
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0088 0.2144 0.2144
Echinococcus granulosus acetylcholinesterase 0.0132 1 1
Loa Loa (eye worm) hypothetical protein 0.0088 0.2144 0.2144
Loa Loa (eye worm) hypothetical protein 0.0132 1 1
Loa Loa (eye worm) hypothetical protein 0.0088 0.2144 0.2144
Brugia malayi Carboxylesterase family protein 0.0132 1 1
Brugia malayi nicotinic acetylcholine receptor beta-1 chain precursor 0.0088 0.2144 0.2144
Echinococcus granulosus nicotinic acetylcholine receptor beta 1 subunit 0.0088 0.2144 0.2144
Loa Loa (eye worm) hypothetical protein 0.0088 0.2144 0.2144
Echinococcus multilocularis acetylcholinesterase 0.0132 1 1
Echinococcus granulosus acetylcholine receptor subunit beta 1 0.0088 0.2144 0.2144
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0088 0.2144 0.2144
Echinococcus multilocularis Cys loop ligand gated ion channel subunit 0.0088 0.2144 0.2144
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0088 0.2144 0.2144

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2.9 uM Concentration required for inhibiting hepatitis C virus NS5B RNA polymerase activity. ChEMBL. 15013003
IC50 (binding) = 2.9 uM Concentration required for inhibiting hepatitis C virus NS5B RNA polymerase activity. ChEMBL. 15013003

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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