Detailed information for compound 284472

Basic information

Technical information
  • TDR Targets ID: 284472
  • Name: AIDS-166599
  • MW: 792.651 | Formula: C40H48BF3N6O7
  • H donors: 4 H acceptors: 4 LogP: 5.74 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCOC(=O)c1ccc(cc1)NC(=O)N[C@]1(C)C[C@H](n2c1ncc(c2=O)NCc1cccc(c1)C(F)(F)F)C(=O)N[C@H](B1OC2[C@](O1)(C)CC1CC2C1(C)C)CC
  • InChi: 1S/C40H48BF3N6O7/c1-7-30(41-56-31-27-17-25(37(27,3)4)18-39(31,6)57-41)48-32(51)29-19-38(5,49-36(54)47-26-14-12-23(13-15-26)34(53)55-8-2)35-46-21-28(33(52)50(29)35)45-20-22-10-9-11-24(16-22)40(42,43)44/h9-16,21,25,27,29-31,45H,7-8,17-20H2,1-6H3,(H,48,51)(H2,47,49,54)/t25?,27?,29-,30-,31?,38+,39-/m0/s1
  • InChiKey: HBBHABDTVWCOFY-QKQHLIOXSA-N  


Substructure search Similarity search

Network

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Synonyms

  • AIDS166599
  • Ethyl 4-({[((6S,8R)-6-[({(1R)-1-[(7aS)-5,5,7a-trimethylhexahydro-4,6-methano-1,3,2-benzodioxaborol-2-yl]propyl}amino)carbonyl]-8-methyl-4-oxo-3-{[3-(trifluoromethyl)benzyl]amino}-4,6,7,8-tetrahydropyrrolo[1,2-a]pyrimidin-8-yl)amino]carbonyl}amino)benzoate

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Hepatitis C virus Hepatitis C virus NS3 protease/helicase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog) Get druggable targets OG5_126984 All targets in OG5_126984
Babesia bovis eukaryotic translation initiation factor 4A, putative Get druggable targets OG5_126984 All targets in OG5_126984
Trypanosoma brucei gambiense eukaryotic initiation factor 4a, putative Get druggable targets OG5_126984 All targets in OG5_126984
Trypanosoma brucei Eukaryotic initiation factor 4A-1 Get druggable targets OG5_126984 All targets in OG5_126984
Toxoplasma gondii eukaryotic initiation factor-4A, putative Get druggable targets OG5_126984 All targets in OG5_126984
Leishmania mexicana Get druggable targets OG5_126984 All targets in OG5_126984
Trypanosoma congolense eukaryotic initiation factor 4a, putative Get druggable targets OG5_126984 All targets in OG5_126984
Echinococcus granulosus eukaryotic initiation factor 4A Get druggable targets OG5_126984 All targets in OG5_126984
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 Get druggable targets OG5_126984 All targets in OG5_126984
Treponema pallidum ATP-dependent RNA helicase Get druggable targets OG5_126984 All targets in OG5_126984
Theileria parva RNA helicase-1, putative Get druggable targets OG5_126984 All targets in OG5_126984
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative Get druggable targets OG5_126984 All targets in OG5_126984
Leishmania infantum eukaryotic initiation factor 4a, putative Get druggable targets OG5_126984 All targets in OG5_126984
Cryptosporidium parvum eukaryotic initiation factor 4A (eIF4A) (eIF-4A) Get druggable targets OG5_126984 All targets in OG5_126984
Schistosoma japonicum ATP-dependent RNA helicase eIF4A, putative Get druggable targets OG5_126984 All targets in OG5_126984
Schistosoma mansoni DEAD box ATP-dependent RNA helicase Get druggable targets OG5_126984 All targets in OG5_126984
Leishmania major eukaryotic initiation factor 4a, putative Get druggable targets OG5_126984 All targets in OG5_126984
Leishmania infantum eukaryotic initiation factor 4a, putative Get druggable targets OG5_126984 All targets in OG5_126984
Cryptosporidium hominis eukaryotic initiation factor 4A (eIF4A) (eIF-4A) Get druggable targets OG5_126984 All targets in OG5_126984
Plasmodium vivax RNA helicase-1, putative Get druggable targets OG5_126984 All targets in OG5_126984
Schistosoma japonicum Eukaryotic initiation factor 4A-III, putative Get druggable targets OG5_126984 All targets in OG5_126984
Echinococcus multilocularis eukaryotic initiation factor 4A Get druggable targets OG5_126984 All targets in OG5_126984
Neospora caninum DEAD-box ATP-dependent RNA helicase 34 (EC 3.6.1.-), related Get druggable targets OG5_126984 All targets in OG5_126984
Onchocerca volvulus Eukaryotic initiation factor 4A homolog Get druggable targets OG5_126984 All targets in OG5_126984
Leishmania braziliensis eukaryotic initiation factor 4a, putative Get druggable targets OG5_126984 All targets in OG5_126984
Schistosoma japonicum Eukaryotic initiation factor 4A-II, putative Get druggable targets OG5_126984 All targets in OG5_126984
Giardia lamblia Translation initiation factor eIF-4A, putative Get druggable targets OG5_126984 All targets in OG5_126984
Brugia malayi eukaryotic initiation factor 4A Get druggable targets OG5_126984 All targets in OG5_126984
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative Get druggable targets OG5_126984 All targets in OG5_126984
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 Get druggable targets OG5_126984 All targets in OG5_126984
Entamoeba histolytica DEAD/DEAH box helicase, putative Get druggable targets OG5_126984 All targets in OG5_126984
Plasmodium knowlesi eukaryotic initiation factor 4a, putative Get druggable targets OG5_126984 All targets in OG5_126984
Leishmania major eukaryotic initiation factor 4a, putative Get druggable targets OG5_126984 All targets in OG5_126984
Plasmodium falciparum eukaryotic initiation factor 4A Get druggable targets OG5_126984 All targets in OG5_126984
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative Get druggable targets OG5_126984 All targets in OG5_126984
Leishmania donovani Eukaryotic initiation factor 4A-1 Get druggable targets OG5_126984 All targets in OG5_126984
Echinococcus multilocularis eukaryotic initiation factor 4A III Get druggable targets OG5_126984 All targets in OG5_126984
Plasmodium yoelii RNA helicase-1 Get druggable targets OG5_126984 All targets in OG5_126984
Candida albicans similar to S. cerevisiae TIF1 (YKR059W) and TIF2 (YJL138C) translation initiation factor eIF4A subunit Get druggable targets OG5_126984 All targets in OG5_126984
Echinococcus granulosus eukaryotic initiation factor 4A III Get druggable targets OG5_126984 All targets in OG5_126984
Schistosoma mansoni DEAD box ATP-dependent RNA helicase Get druggable targets OG5_126984 All targets in OG5_126984
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126984 All targets in OG5_126984
Candida albicans similar to S. cerevisiae TIF1 (YKR059W) and TIF2 (YJL138C) translation initiation factor eIF4A subunit Get druggable targets OG5_126984 All targets in OG5_126984
Plasmodium berghei eukaryotic initiation factor 4a, putative Get druggable targets OG5_126984 All targets in OG5_126984
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) ligand-Gated ion Channel family member 0.0019 0.0547 0.112
Onchocerca volvulus 0.0019 0.0547 0.4423
Onchocerca volvulus 0.0019 0.0547 0.4423
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0019 0.0547 0.112
Treponema pallidum ATP-dependent RNA helicase 0.003 0.1238 0.5
Echinococcus granulosus nicotinic acetylcholine receptor beta 1 subunit 0.0019 0.0547 0.0547
Loa Loa (eye worm) hypothetical protein 0.0019 0.0547 0.112
Leishmania major sodium/sulphate symporter, putative 0.0087 0.4888 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.0547 0.112
Trichomonas vaginalis conserved hypothetical protein 0.0087 0.4888 1
Onchocerca volvulus 0.0019 0.0547 0.4423
Loa Loa (eye worm) acetylcholine receptor alpha subunit 0.0019 0.0547 0.112
Mycobacterium tuberculosis Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog) 0.003 0.1238 0.5
Loa Loa (eye worm) hypothetical protein 0.0019 0.0547 0.112
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0019 0.0547 0.0547
Trichomonas vaginalis conserved hypothetical protein 0.0087 0.4888 1
Echinococcus granulosus eukaryotic initiation factor 4A III 0.003 0.1238 0.1238
Onchocerca volvulus 0.0019 0.0547 0.4423
Echinococcus multilocularis acetylcholine receptor subunit beta 1 0.0019 0.0547 0.0547
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.003 0.1238 0.1238
Echinococcus granulosus acetylcholine receptor subunit beta 1 0.0019 0.0547 0.0547
Trichomonas vaginalis conserved hypothetical protein 0.0087 0.4888 1
Echinococcus granulosus glycine receptor subunit beta 0.0019 0.0547 0.0547
Schistosoma mansoni nAChR subunit 0.0019 0.0547 0.0547
Echinococcus multilocularis nAChR subunit 0.0019 0.0547 0.0547
Trichomonas vaginalis conserved hypothetical protein 0.0087 0.4888 1
Echinococcus multilocularis transient receptor potential cation channel 0.0156 0.9273 0.9273
Echinococcus granulosus nAChR subunit 0.0019 0.0547 0.0547
Schistosoma mansoni nAChR subunit (ShAR1-beta2-like) 0.0019 0.0547 0.0547
Echinococcus granulosus solute carrier family 13 0.0087 0.4888 0.4888
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0019 0.0547 0.0547
Loa Loa (eye worm) hypothetical protein 0.0019 0.0547 0.112
Echinococcus multilocularis neuronal acetylcholine receptor subunit alpha 4 0.0019 0.0547 0.0547
Schistosoma mansoni nAChR subunit 0.0019 0.0547 0.0547
Echinococcus granulosus neuronal acetylcholine receptor subunit alpha 4 0.0019 0.0547 0.0547
Brugia malayi NaDC-2 0.0087 0.4888 1
Brugia malayi acetylcholine receptor alpha subunit precursor, putative 0.0019 0.0547 0.112
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0019 0.0547 0.112
Brugia malayi excitatory GABA receptor EXP-1A 0.0019 0.0547 0.112
Schistosoma mansoni nAChR subunit 0.0019 0.0547 0.0547
Loa Loa (eye worm) hypothetical protein 0.0019 0.0547 0.112
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0019 0.0547 0.112
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0019 0.0547 0.112
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 0.0019 0.0547 0.0547
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0019 0.0547 0.112
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0019 0.0547 0.0547
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit 0.0019 0.0547 0.0547
Echinococcus multilocularis eukaryotic initiation factor 4A III 0.003 0.1238 0.1238
Onchocerca volvulus Putative nachr subunit 0.0019 0.0547 0.4423
Brugia malayi nicotinic acetylcholine receptor beta-1 chain precursor 0.0019 0.0547 0.112
Chlamydia trachomatis dicarboxylate translocator 0.0039 0.1821 0.5
Loa Loa (eye worm) hypothetical protein 0.0019 0.0547 0.112
Schistosoma mansoni sodium/dicarboxylate cotransporter-related 0.0087 0.4888 0.4888
Trypanosoma brucei Eukaryotic initiation factor 4A-1 0.003 0.1238 0.5
Loa Loa (eye worm) ACC-1 protein 0.0019 0.0547 0.112
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0019 0.0547 0.0547
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit 0.0019 0.0547 0.0547
Loa Loa (eye worm) ACC-1 protein 0.0019 0.0547 0.112
Loa Loa (eye worm) hypothetical protein 0.003 0.1238 0.2532
Trichomonas vaginalis conserved hypothetical protein 0.0087 0.4888 1
Loa Loa (eye worm) nicotinic acetylcholine receptor non-alpha subunit 0.0019 0.0547 0.112
Plasmodium vivax RNA helicase-1, putative 0.003 0.1238 0.5
Echinococcus multilocularis nicotinic acetylcholine receptor beta 1 subunit 0.0019 0.0547 0.0547
Loa Loa (eye worm) hypothetical protein 0.0087 0.4888 1
Brugia malayi Cation transporter family protein 0.0019 0.0547 0.112
Onchocerca volvulus 0.0019 0.0547 0.4423
Trichomonas vaginalis conserved hypothetical protein 0.0087 0.4888 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.0547 0.112
Loa Loa (eye worm) hypothetical protein 0.0019 0.0547 0.112
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0019 0.0547 0.112
Trichomonas vaginalis conserved hypothetical protein 0.0048 0.2427 0.3259
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0019 0.0547 0.112
Echinococcus granulosus nicotinic acetylcholine receptor subunit type 0.0019 0.0547 0.0547
Echinococcus granulosus glycine receptor subunit alpha 1 0.0019 0.0547 0.0547
Loa Loa (eye worm) glutamate-gated chloride channel alpha3A subunit 0.0019 0.0547 0.112
Loa Loa (eye worm) hypothetical protein 0.0019 0.0547 0.112
Echinococcus multilocularis eukaryotic initiation factor 4A 0.003 0.1238 0.1238
Onchocerca volvulus Eukaryotic initiation factor 4A homolog 0.003 0.1238 1
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0019 0.0547 0.0547
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 0.0019 0.0547 0.0547
Echinococcus multilocularis glycine receptor subunit beta 0.0019 0.0547 0.0547
Schistosoma mansoni hypothetical protein 0.0167 1 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.0547 0.112
Loa Loa (eye worm) hypothetical protein 0.0019 0.0547 0.112
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0019 0.0547 0.112
Schistosoma mansoni nAChR subunit 0.0019 0.0547 0.0547
Brugia malayi acetylcholine receptor, alpha-type subunit unc-38 precursor 0.0019 0.0547 0.112
Loa Loa (eye worm) hypothetical protein 0.0019 0.0547 0.112
Loa Loa (eye worm) hypothetical protein 0.0019 0.0547 0.112
Loa Loa (eye worm) LGC-31 protein 0.0019 0.0547 0.112
Echinococcus multilocularis solute carrier family 13 0.0087 0.4888 0.4888
Brugia malayi Hypothetical glycine receptor like protein T20B12.9 in chromosome III 0.0019 0.0547 0.112
Echinococcus multilocularis geminin 0.0167 1 1
Brugia malayi Cation transporter family protein 0.0019 0.0547 0.112
Echinococcus granulosus glycine receptor subunit alpha 1 0.0019 0.0547 0.0547
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit 0.0019 0.0547 0.0547
Echinococcus granulosus ankyrin repeat protein 0.0156 0.9258 0.9258
Echinococcus granulosus transient receptor potential cation channel 0.0156 0.9258 0.9258
Onchocerca volvulus 0.0019 0.0547 0.4423
Echinococcus granulosus eukaryotic initiation factor 4A 0.003 0.1238 0.1238
Entamoeba histolytica DEAD/DEAH box helicase, putative 0.003 0.1238 1
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.003 0.1238 0.1238
Schistosoma mansoni nAChR subunit 0.0019 0.0547 0.0547
Echinococcus granulosus glycine receptor subunit beta 0.0019 0.0547 0.0547
Schistosoma mansoni transient receptor potential cation channel subfamily A member 0.0156 0.9258 0.9258
Brugia malayi Cytochrome P450 family protein 0.0045 0.2201 0.4503
Trichomonas vaginalis sodium-dependent high-affinity dicarboxylate transporter, putative 0.0087 0.4888 1
Echinococcus multilocularis solute carrier family 13 0.0087 0.4888 0.4888
Loa Loa (eye worm) hypothetical protein 0.0019 0.0547 0.112
Loa Loa (eye worm) cytochrome P450 family protein 0.0045 0.2201 0.4503
Echinococcus multilocularis Cys loop ligand gated ion channel subunit 0.0019 0.0547 0.0547
Loa Loa (eye worm) hypothetical protein 0.0019 0.0547 0.112
Echinococcus multilocularis solute carrier family 13 0.0087 0.4888 0.4888
Brugia malayi gamma-aminobutyric-acid receptor beta subunit precursor 0.0019 0.0547 0.112
Loa Loa (eye worm) hypothetical protein 0.0019 0.0547 0.112
Echinococcus multilocularis glycine receptor subunit beta 0.0019 0.0547 0.0547
Trichomonas vaginalis Inorganic phosphate transporter, putative 0.0087 0.4888 1
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative 0.0019 0.0547 0.112
Echinococcus granulosus Cys loop ligand gated ion channel subunit 0.0019 0.0547 0.0547
Echinococcus granulosus glycine receptor subunit alpha 1 0.0019 0.0547 0.0547
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 0.0019 0.0547 0.0547
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit 0.0019 0.0547 0.112
Echinococcus granulosus solute carrier family 13 0.0087 0.4888 0.4888
Schistosoma mansoni hypothetical protein 0.0048 0.2427 0.2427
Schistosoma mansoni nAChR subunit 0.0019 0.0547 0.0547
Echinococcus granulosus solute carrier family 13 0.0087 0.4888 0.4888
Giardia lamblia Translation initiation factor eIF-4A, putative 0.003 0.1238 0.5
Toxoplasma gondii eukaryotic initiation factor-4A, putative 0.003 0.1238 0.5
Loa Loa (eye worm) excitatory GABA receptor EXP-1A 0.0019 0.0547 0.112
Loa Loa (eye worm) hypothetical protein 0.0019 0.0547 0.112
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 0.0019 0.0547 0.0547
Brugia malayi acetylcholine receptor protein, alpha-like chain, putative 0.0019 0.0547 0.112
Loa Loa (eye worm) hypothetical protein 0.0019 0.0547 0.112
Loa Loa (eye worm) hypothetical protein 0.0019 0.0547 0.112
Schistosoma mansoni hypothetical protein 0.0167 1 1
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0019 0.0547 0.112
Schistosoma mansoni nAChR subunit 0.0019 0.0547 0.0547
Brugia malayi eukaryotic initiation factor 4A 0.003 0.1238 0.2532
Echinococcus multilocularis ankyrin repeat protein 0.0156 0.9258 0.9258
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit 0.0019 0.0547 0.0547
Trypanosoma cruzi Low-affinity phosphate transporter PHO91 0.0048 0.2427 1
Plasmodium falciparum eukaryotic initiation factor 4A 0.003 0.1238 0.5
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0019 0.0547 0.0547
Brugia malayi Cation transporter family protein 0.0019 0.0547 0.112
Trichomonas vaginalis Inorganic phosphate transporter, putative 0.0087 0.4888 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.1 uM Inhibitory activity hepatitis C virus NS3 protease. ChEMBL. 12617891
IC50 (binding) = 1.1 uM Inhibitory activity hepatitis C virus NS3 protease. ChEMBL. 12617891

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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