Detailed information for compound 170193

Basic information

Technical information
  • TDR Targets ID: 170193
  • Name: (3S)-3-[[(2S)-2-[[(2S)-2-(2-ethylbutanoylamin o)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrol idin-1-ylbutanoyl]amino]-4-[[(2S)-1-hydroxy-4 ,4-dimethylpentan-2-yl]amino]-4-oxobutanoic a cid
  • MW: 625.797 | Formula: C31H55N5O8
  • H donors: 6 H acceptors: 8 LogP: 2.04 Rotable bonds: 23
    Rule of 5 violations (Lipinski): 3
  • SMILES: OC[C@H](CC(C)(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)(C)C)NC(=O)C(CC)CC)CC(=O)N1CCCC1)CC(=O)O
  • InChi: 1S/C31H55N5O8/c1-9-19(10-2)26(41)35-25(31(6,7)8)29(44)34-21(15-23(38)36-13-11-12-14-36)28(43)33-22(16-24(39)40)27(42)32-20(18-37)17-30(3,4)5/h19-22,25,37H,9-18H2,1-8H3,(H,32,42)(H,33,43)(H,34,44)(H,35,41)(H,39,40)/t20-,21-,22-,25+/m0/s1
  • InChiKey: FRGLXCLYMCTBIK-DEJKCJRPSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (3S)-3-[[(2S)-2-[[(2S)-2-(2-ethylbutanoylamino)-3,3-dimethyl-butanoyl]amino]-4-oxo-4-pyrrolidin-1-yl-butanoyl]amino]-4-[[(1S)-1-(hydroxymethyl)-3,3-dimethyl-butyl]amino]-4-oxo-butanoic acid
  • (3S)-3-[[(2S)-2-[[(2S)-2-[(2-ethyl-1-oxobutyl)amino]-3,3-dimethyl-1-oxobutyl]amino]-1,4-dioxo-4-(1-pyrrolidinyl)butyl]amino]-4-[[(1S)-1-(hydroxymethyl)-3,3-dimethylbutyl]amino]-4-oxobutanoic acid
  • (3S)-3-[[(2S)-2-[[(2S)-2-(2-ethylbutanoylamino)-3,3-dimethyl-butanoyl]amino]-4-oxo-4-pyrrolidin-1-yl-butanoyl]amino]-4-[[(2S)-1-hydroxy-4,4-dimethyl-pentan-2-yl]amino]-4-oxo-butanoic acid
  • (3S)-4-[[(1S)-3,3-dimethyl-1-methylol-butyl]amino]-3-[[(2S)-2-[[(2S)-2-(2-ethylbutanoylamino)-3,3-dimethyl-butanoyl]amino]-4-keto-4-pyrrolidino-butanoyl]amino]-4-keto-butyric acid
  • (3S)-3-[[(2S)-2-[[(2S)-2-[(2-ethyl-1-oxobutyl)amino]-3,3-dimethyl-1-oxobutyl]amino]-1,4-dioxo-4-1-pyrrolidinylbutyl]amino]-4-[[(1S)-1-(hydroxymethyl)-3,3-dimethylbutyl]amino]-4-oxobutanoic acid
  • (3S)-4-[[(1S)-3,3-dimethyl-1-methylol-butyl]amino]-3-[[(2S)-2-[[(2S)-2-(2-ethylbutanoylamino)-3,3-dimethyl-butanoyl]amino]-4-keto-4-pyrrolidin-1-yl-butanoyl]amino]-4-keto-butyric acid
  • 3-{2-[2-(2-Ethyl-butyrylamino)-3,3-dimethyl-butyrylamino]-4-oxo-4-pyrrolidin-1-yl-butyrylamino}-N-(1-hydroxymethyl-3,3-dimethyl-butyl)-succinamic acid
  • AIDS-191889
  • AIDS191889

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Entamoeba histolytica heat shock protein 90, putative 0.0053 0.0137 0.129
Leishmania major basic transcription factor 3a, putative 0.004 0.004 0.1469
Toxoplasma gondii NAC domain-containing protein 0.004 0.004 0.0316
Trichomonas vaginalis heat shock protein, putative 0.0053 0.0137 1
Echinococcus multilocularis heat shock protein 90 0.0045 0.0078 0.0133
Trypanosoma brucei heat shock protein, putative 0.0053 0.0137 1
Echinococcus granulosus heat shock protein 90 0.0053 0.0137 0.0233
Trypanosoma brucei hypothetical protein, conserved 0.0042 0.005 0.3617
Plasmodium vivax heat shock protein, putative 0.0201 0.1276 0.1276
Loa Loa (eye worm) hypothetical protein 0.0042 0.005 0.0604
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0064 0.0221 0.0375
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0053 0.0136 0.1662
Trichomonas vaginalis conserved hypothetical protein 0.004 0.004 0.1359
Brugia malayi hypothetical protein 0.0142 0.0821 1
Leishmania major hypothetical protein, conserved 0.0042 0.005 0.1807
Loa Loa (eye worm) ICD-1 protein 0.004 0.004 0.0491
Trypanosoma brucei heat shock protein, putative 0.0053 0.0137 1
Onchocerca volvulus 0.0042 0.005 0.0604
Leishmania major heat shock protein 83-1 0.0053 0.0137 0.4995
Onchocerca volvulus Huntingtin homolog 0.0142 0.0821 1
Brugia malayi Endoplasmin precursor 0.0053 0.0137 0.167
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.0136 0.0232
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0062 0.0206 0.2505
Entamoeba histolytica fatty acid elongase, putative 0.0173 0.1063 1
Schistosoma mansoni endoplasmin 0.0053 0.0137 0.0233
Loa Loa (eye worm) hypothetical protein 0.0042 0.005 0.0604
Trypanosoma cruzi heat shock protein 85, putative 0.0045 0.0078 0.5696
Plasmodium falciparum basic transcription factor 3b, putative 0.004 0.004 0.0015
Onchocerca volvulus 0.0042 0.005 0.0604
Trichomonas vaginalis D-aminoacylase, putative 0.0042 0.005 0.2188
Trypanosoma brucei heat shock protein, putative 0.0053 0.0137 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0266 0.1779 0.1738
Toxoplasma gondii ABC1 family protein 0.0042 0.005 0.0388
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.1332 1 1
Trypanosoma cruzi Heat shock protein 83, putative 0.0053 0.0137 1
Brugia malayi beta-lactamase family protein 0.0042 0.005 0.0604
Leishmania major heat shock protein 83-1 0.0053 0.0137 0.4995
Trypanosoma brucei heat shock protein 90, putative 0.0053 0.0137 1
Echinococcus granulosus microtubule associated protein 2 0.0797 0.5879 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.005 0.0604
Brugia malayi beta-lactamase 0.0042 0.005 0.0604
Echinococcus granulosus neuropeptide receptor A26 0.0537 0.387 0.6583
Toxoplasma gondii heat shock protein 90, putative 0.0053 0.0137 0.1074
Trichomonas vaginalis heat shock protein, putative 0.0045 0.0078 0.4732
Trypanosoma cruzi heat shock protein 90, putative 0.0045 0.0078 0.5696
Leishmania major heat shock protein 83-1 0.0053 0.0137 0.4995
Mycobacterium ulcerans heat shock protein 90 0.005 0.0112 0.0063
Trichomonas vaginalis penicillin-binding protein, putative 0.0042 0.005 0.2188
Mycobacterium leprae PROBABLE CHAPERONE PROTEIN HTPG (HEAT SHOCK PROTEIN) (HSP90 FAMILY PROTEIN) (HIGH TEMPERATURE PROTEIN G) 0.005 0.0112 1
Echinococcus granulosus endoplasmin 0.005 0.0112 0.019
Echinococcus multilocularis beta LACTamase domain containing family member 0.0042 0.005 0.0084
Schistosoma mansoni endoplasmin 0.0053 0.0137 0.0233
Trypanosoma brucei Heat shock protein 83, putative 0.0053 0.0137 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0042 0.005 0.0084
Plasmodium falciparum heat shock protein 90 0.0053 0.0137 0.0112
Giardia lamblia Heat shock protein HSP 90-alpha 0.0053 0.0137 1
Plasmodium vivax basic transcription factor 3b, putative 0.004 0.004 0.004
Trypanosoma cruzi heat shock protein 90, putative 0.0053 0.0137 1
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0071 0.0274 0.3344
Schistosoma mansoni heat shock protein 0.0053 0.0137 0.0233
Trypanosoma brucei heat shock protein, putative 0.0053 0.0137 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0042 0.005 0.0604
Entamoeba histolytica fatty acid elongase, putative 0.0173 0.1063 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0042 0.005 0.2188
Brugia malayi beta-lactamase family protein 0.0042 0.005 0.0604
Echinococcus granulosus heat shock protein 0.0053 0.0137 0.0233
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0071 0.0274 0.0226
Toxoplasma gondii Hsp90 domain-containing protein 0.0201 0.1276 1
Leishmania major heat shock protein 83-1 0.0053 0.0137 0.4995
Trypanosoma brucei heat shock protein, putative 0.0053 0.0137 1
Plasmodium falciparum heat shock protein 90, putative 0.0201 0.1276 0.1254
Leishmania major heat shock protein 83-1 0.0053 0.0137 0.4995
Treponema pallidum heat shock protein 90 0.005 0.0112 0.5
Loa Loa (eye worm) heat shock protein 90 0.0053 0.0137 0.167
Leishmania major heat shock protein 83-1 0.0053 0.0137 0.4995
Leishmania major heat shock protein 83-1 0.0053 0.0137 0.4995
Entamoeba histolytica fatty acid elongase, putative 0.0173 0.1063 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.005 0.0604
Leishmania major heat shock protein 83-1 0.0053 0.0137 0.4995
Leishmania major heat shock protein 83-1 0.0053 0.0137 0.4995
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0071 0.0274 0.0467
Trichomonas vaginalis D-aminoacylase, putative 0.0042 0.005 0.2188
Trypanosoma brucei heat shock protein 90, putative 0.0053 0.0137 1
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0064 0.0221 0.0375
Trypanosoma cruzi hypothetical protein, conserved 0.0042 0.005 0.3617
Brugia malayi heat shock protein 90 0.0053 0.0137 0.167
Leishmania major heat shock protein 83-1 0.0053 0.0137 0.4995
Plasmodium vivax heat shock protein 86, putative 0.0053 0.0137 0.0137
Leishmania major heat shock protein 83-1 0.0053 0.0137 0.4995
Echinococcus multilocularis heat shock protein 90 0.0053 0.0137 0.0233
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.1332 1 1
Loa Loa (eye worm) beta-lactamase 0.0042 0.005 0.0604
Leishmania major heat shock protein 83-1 0.0053 0.0137 0.4995
Trichomonas vaginalis heat shock protein, putative 0.005 0.0112 0.776
Schistosoma mansoni transcription factor btf3 0.004 0.004 0.0069
Trypanosoma cruzi hypothetical protein, conserved 0.0042 0.005 0.3617
Echinococcus multilocularis transcription factor btf3 0.004 0.004 0.0069
Giardia lamblia Grp94/Hsp90 0.005 0.0112 0.5748
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0042 0.005 0.0604
Echinococcus multilocularis neuropeptide receptor A26 0.0537 0.387 0.6583
Echinococcus multilocularis endoplasmin 0.005 0.0112 0.019
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0136 0.0232
Plasmodium vivax hypothetical protein, conserved 0.0042 0.005 0.005
Trypanosoma brucei heat shock protein, putative 0.0053 0.0137 1
Trichomonas vaginalis heat shock protein, putative 0.005 0.0112 0.776
Trypanosoma brucei heat shock protein, putative 0.0053 0.0137 1
Trichomonas vaginalis D-aminoacylase, putative 0.0042 0.005 0.2188
Trypanosoma cruzi transcription factor btf3, putative 0.004 0.004 0.294
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.1332 1 1
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.1332 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.0136 0.0232
Echinococcus multilocularis microtubule associated protein 2 0.0797 0.5879 1
Trypanosoma cruzi transcription factor btf3, putative 0.004 0.004 0.294
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0071 0.0274 0.0226
Schistosoma mansoni lipoxygenase 0.0064 0.0221 0.0375
Leishmania major heat shock protein 83-1 0.0053 0.0137 0.4995
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.0136 0.0232
Loa Loa (eye worm) hypothetical protein 0.0042 0.005 0.0604
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0071 0.0274 0.0226
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.1332 1 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0042 0.005 0.0084
Entamoeba histolytica fatty acid elongase, putative 0.0173 0.1063 1
Loa Loa (eye worm) endoplasmin 0.0053 0.0137 0.167
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0071 0.0274 1
Echinococcus multilocularis neuropeptide s receptor 0.0537 0.387 0.6583
Leishmania major heat shock protein 83-1 0.0053 0.0137 0.4995
Trypanosoma cruzi heat shock protein 85, putative 0.0053 0.0137 1
Entamoeba histolytica transcription factor BTF3, putative 0.004 0.004 0.0379
Mycobacterium tuberculosis Probable chaperone protein HtpG (heat shock protein) (HSP90 family protein) (high temperature protein G) 0.005 0.0112 0.0063
Echinococcus granulosus neuropeptide s receptor 0.0537 0.387 0.6583
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.0136 0.0232
Entamoeba histolytica heat shock protein 90, putative 0.0053 0.0137 0.129
Brugia malayi beta-NAC-like protein 0.004 0.004 0.0491
Trichomonas vaginalis esterase, putative 0.0042 0.005 0.2188
Loa Loa (eye worm) hypothetical protein 0.0042 0.005 0.0604
Onchocerca volvulus Huntingtin homolog 0.0142 0.0821 1
Toxoplasma gondii heat shock protein HSP90 0.0053 0.0137 0.1074
Onchocerca volvulus 0.0042 0.005 0.0604
Leishmania major heat shock protein 83-1 0.0053 0.0137 0.4995
Trichomonas vaginalis conserved hypothetical protein 0.004 0.004 0.1359
Trypanosoma brucei transcription factor BTF3, putative 0.004 0.004 0.294
Schistosoma mansoni microtubule-associated protein tau 0.0797 0.5879 1
Loa Loa (eye worm) hypothetical protein 0.0142 0.0821 1
Entamoeba histolytica hypothetical protein 0.004 0.004 0.0379
Leishmania major lipophosphoglycan biosynthetic protein, putative,heat shock protein 90, putative,glucose regulated protein 94, putative 0.005 0.0112 0.4081
Entamoeba histolytica fatty acid elongase, putative 0.0173 0.1063 1
Schistosoma mansoni heat shock protein 0.0053 0.0137 0.0233
Echinococcus granulosus transcription factor btf3 0.004 0.004 0.0069
Plasmodium vivax endoplasmin, putative 0.0053 0.0137 0.0137
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0071 0.0274 0.0467
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0053 0.0136 0.1662
Trypanosoma brucei heat shock protein, putative 0.0053 0.0137 1
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.1332 1 1
Leishmania major heat shock protein 83-1 0.0053 0.0137 0.4995
Echinococcus multilocularis heat shock protein 0.0053 0.0137 0.0233
Echinococcus granulosus heat shock protein heat shock protein 90 alpha 0.0045 0.0078 0.0133
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0042 0.005 0.0084
Trichomonas vaginalis conserved hypothetical protein 0.004 0.004 0.1359
Leishmania major heat shock protein 83-1 0.0053 0.0137 0.4995
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.1332 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0136 0.0232
Trypanosoma cruzi heat shock protein 85, putative 0.0053 0.0137 1
Trypanosoma cruzi heat shock protein 85, putative 0.0053 0.0137 1
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0071 0.0274 0.0467
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0136 0.0232
Echinococcus granulosus heat shock protein 90 0.0045 0.0078 0.0133
Loa Loa (eye worm) hypothetical protein 0.0142 0.0821 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 1.9 uM Inhibition of Herpes simplex virus type 1 ribonucleotide reductase ChEMBL. 8411018
IC50 (binding) > 1000 uM Tested for inhibition of human ribonucleotide reductase ChEMBL. 8411018
IC50 (binding) > 1000 uM Tested for inhibition of human ribonucleotide reductase ChEMBL. 8411018

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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