Detailed information for compound 508229

Basic information

Technical information
  • TDR Targets ID: 508229
  • Name: 2-[(3R,6S,9S,10R,13R,16S)-6-(3-amino-3-oxopro pyl)-9-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[ (2R)-2-[[(2S)-1-[(2S)-3-(4-bromophenyl)-2-[[( 2R)-2-formamidopropanoyl]amino]propanoyl]pyrr olidine-2-carbonyl]amino]-3-methylbutanoyl]am ino]-3,3-dimethylpentanoyl]amino]-3-(1H-indol -3-yl)propanoyl]amino]-5-(diaminomethylidenea mino)pentanoyl]amino]-3-sulfopropanoyl]amino] -7,10-dimethyl-2,5,8,12,15-pentaoxo-3-propan- 2-yl-11-oxa-1,4,7,14-tetrazabicyclo[14.3.0]no nadecan-13-yl]acetic acid
  • MW: 1696.72 | Formula: C74H107BrN18O21S
  • H donors: 16 H acceptors: 20 LogP: 1.36 Rotable bonds: 45
    Rule of 5 violations (Lipinski): 4
  • SMILES: O=CN[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(=O)N[C@@H](C(CC)(C)C)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H]1[C@@H](C)OC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](NC(=O)[C@@H](N(C1=O)C)CCC(=O)N)C(C)C)CS(=O)(=O)O)CCCNC(=N)N)Cc1c[nH]c2c1cccc2)C(C)C)Cc1ccc(cc1)Br)C
  • InChi: 1S/C74H107BrN18O21S/c1-11-74(8,9)59(90-67(105)56(37(2)3)87-66(104)53-21-15-29-92(53)69(107)48(84-60(98)39(6)81-36-94)31-41-22-24-43(75)25-23-41)68(106)83-47(32-42-34-80-45-18-13-12-17-44(42)45)62(100)82-46(19-14-28-79-73(77)78)61(99)86-50(35-115(111,112)113)63(101)89-58-40(7)114-72(110)49(33-55(96)97)85-65(103)52-20-16-30-93(52)71(109)57(38(4)5)88-64(102)51(26-27-54(76)95)91(10)70(58)108/h12-13,17-18,22-25,34,36-40,46-53,56-59,80H,11,14-16,19-21,26-33,35H2,1-10H3,(H2,76,95)(H,81,94)(H,82,100)(H,83,106)(H,84,98)(H,85,103)(H,86,99)(H,87,104)(H,88,102)(H,89,101)(H,90,105)(H,96,97)(H4,77,78,79)(H,111,112,113)/t39-,40-,46+,47-,48+,49-,50-,51+,52+,53+,56-,57-,58+,59-/m1/s1
  • InChiKey: YNHITCSQSRKQHK-TWLJATCXSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[(3R,6S,9S,10R,13R,16S)-6-(3-amino-3-oxo-propyl)-9-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-1-[(2S)-3-(4-bromophenyl)-2-[[(2R)-2-formamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methyl-butanoyl]amino]-3,3-dimethyl-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-sulfo-propanoyl]amino]-3-isopropyl-7,10-dimethyl-2,5,8,12,15-pentaoxo-11-oxa-1,4,7,14-tetrazabicyclo[14.3.0]nonadecan-13-yl]acetic acid
  • 2-[(3R,6S,9S,10R,13R,16S)-6-(3-amino-3-oxopropyl)-9-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[[(2S)-1-[(2S)-3-(4-bromophenyl)-2-[[(2R)-2-formamido-1-oxopropyl]amino]-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-methyl-1-oxobutyl]amino]-3,3-dimethyl-1-oxopentyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-5-guanidino-1-oxopentyl]amino]-1-oxo-3-sulfopropyl]amino]-3-isopropyl-7,10-dimethyl-2,5,8,12,15-pentaoxo-11-oxa-1,4,7,14-tetrazabicyclo[14.3.0]nonadecan-13-yl]acetic acid
  • 2-[(3R,6S,9S,10R,13R,16S)-6-(3-azanyl-3-oxo-propyl)-9-[[(2S)-2-[[(2S)-5-[bis(azanyl)methylideneamino]-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-1-[(2S)-3-(4-bromophenyl)-2-[[(2R)-2-formamidopropanoyl]amino]propanoyl]pyrrolidin-2-yl]carbonylamino]-3-methyl-butanoyl]amino]-3,3-dimethyl-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanoyl]amino]-3-sulfo-propanoyl]amino]-7,10-dimethyl-2,5,8,12,15-pentaoxo-3-propan-2-yl-11-oxa-1,4,7,14-tetrazabicyclo[14.3.0]nonadecan-13-yl]ethanoic acid
  • 2-[(3R,6S,9S,10R,13R,16S)-6-(3-amino-3-keto-propyl)-9-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-1-[(2S)-3-(4-bromophenyl)-2-[[(2R)-2-formamidopropanoyl]amino]propanoyl]prolyl]amino]-3-methyl-butanoyl]amino]-3,3-dimethyl-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-sulfo-propanoyl]amino]-3-isopropyl-2,5,8,12,15-pentaketo-7,10-dimethyl-11-oxa-1,4,7,14-tetrazabicyclo[14.3.0]nonadecan-13-yl]acetic acid
  • polydiscamide C

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
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0126 0.0847 0.0805
Echinococcus multilocularis nervana 2 0.0126 0.0847 0.0805
Onchocerca volvulus 0.049 0.4938 1
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.0206 0.1738 0.2252
Brugia malayi Serotonin receptor 0.054 0.5494 1
Schistosoma mansoni hypothetical protein 0.0178 0.1429 0.1851
Echinococcus multilocularis geminin 0.0178 0.1429 0.1389
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0126 0.0847 0.0805
Loa Loa (eye worm) hypothetical protein 0.0129 0.0874 0.1617
Echinococcus multilocularis serotonin receptor 0.0171 0.1352 0.1312
Loa Loa (eye worm) hypothetical protein 0.0206 0.1738 0.3306
Schistosoma mansoni sex comb on midleg homolog 0.0055 0.0046 0.0059
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.0126 0.0847 0.1097
Loa Loa (eye worm) hypothetical protein 0.051 0.5165 1
Schistosoma mansoni myelin transcription factor 1 myt1 0.0063 0.0132 0.0171
Echinococcus granulosus nervana 2 0.0206 0.1738 0.17
Echinococcus granulosus sodium:potassium transporting ATPase subunit 0.0206 0.1738 0.17
Schistosoma mansoni sodium / potassium ATPase beta chain 0.0126 0.0847 0.1097
Brugia malayi bZIP transcription factor family protein 0.0091 0.0453 0.0824
Brugia malayi Serotonin/octopamine receptor family protein 7 0.0361 0.3482 0.6338
Schistosoma mansoni transmemberane protein 0.0206 0.1738 0.2252
Schistosoma mansoni hypothetical protein 0.0104 0.0595 0.0771
Echinococcus granulosus nervana 2 0.0126 0.0847 0.0805
Echinococcus multilocularis microtubule associated protein 2 0.0738 0.772 0.771
Loa Loa (eye worm) hypothetical protein 0.049 0.4938 0.9557
Mycobacterium tuberculosis Proteasome alpha subunit PrcA; assembles with beta subunit PrcB. 0.0804 0.8463 0.5
Brugia malayi hypoxia-induced factor 1 0.0158 0.1205 0.2194
Onchocerca volvulus 0.0104 0.0595 0.1124
Echinococcus granulosus nervana 2 0.0126 0.0847 0.0805
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0104 0.0595 0.1084
Brugia malayi hypothetical protein 0.051 0.5165 0.9401
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0063 0.0132 0.024
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0206 0.1738 0.17
Loa Loa (eye worm) hypoxia-induced factor 1 0.0158 0.1205 0.2265
Echinococcus granulosus nervana 2 0.0206 0.1738 0.17
Schistosoma mansoni survival motor neuron protein 0.0104 0.0595 0.0771
Schistosoma mansoni hypothetical protein 0.0178 0.1429 0.1851
Echinococcus multilocularis Protein lozenge 0.0062 0.0116 0.0071
Onchocerca volvulus 0.0206 0.1738 0.346
Loa Loa (eye worm) hypothetical protein 0.0171 0.1352 0.2552
Brugia malayi hypothetical protein 0.0129 0.0874 0.159
Brugia malayi mbt repeat family protein 0.0055 0.0046 0.0083
Loa Loa (eye worm) hypothetical protein 0.0089 0.0425 0.074
Brugia malayi hypothetical protein 0.0172 0.1355 0.2466
Echinococcus multilocularis survival motor neuron protein 1 0.051 0.5165 0.5143
Schistosoma mansoni hypothetical protein 0.0336 0.32 0.4145
Echinococcus granulosus histone acetyltransferase MYST2 0.0063 0.0132 0.0086
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0091 0.0453 0.0409
Onchocerca volvulus 0.0126 0.0847 0.1637
Brugia malayi mbt repeat family protein 0.0055 0.0046 0.0083
Brugia malayi Pre-SET motif family protein 0.023 0.2015 0.3668
Echinococcus multilocularis sodium:potassium transporting ATPase subunit 0.0206 0.1738 0.17
Echinococcus granulosus geminin 0.0178 0.1429 0.1389
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0091 0.0453 0.0409
Echinococcus granulosus hypothetical protein 0.079 0.831 0.8302
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0063 0.0132 0.0086
Loa Loa (eye worm) hypothetical protein 0.0361 0.3482 0.6713
Echinococcus granulosus biogenic amine 5HT receptor 0.0171 0.1352 0.1312
Loa Loa (eye worm) hypothetical protein 0.0206 0.1738 0.3306
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0206 0.1738 0.17
Schistosoma mansoni jun-related protein 0.0074 0.026 0.0337
Loa Loa (eye worm) hypothetical protein 0.0129 0.0874 0.1617
Loa Loa (eye worm) hypothetical protein 0.0063 0.0132 0.0168
Loa Loa (eye worm) hypothetical protein 0.049 0.4938 0.9557
Schistosoma mansoni microtubule-associated protein tau 0.0738 0.772 1
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.0206 0.1738 0.2252
Onchocerca volvulus 0.0072 0.0232 0.0381
Echinococcus multilocularis nervana 2 0.0206 0.1738 0.17
Echinococcus multilocularis histone acetyltransferase MYST2 0.0063 0.0132 0.0086
Loa Loa (eye worm) hypothetical protein 0.0171 0.1352 0.2552
Brugia malayi hypothetical protein 0.0072 0.0232 0.0422
Mycobacterium leprae probable proteasome (alpha subunit) PrcA 0.0804 0.8463 0.5
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.094 1 1
Echinococcus multilocularis conserved hypothetical protein 0.0751 0.7874 0.7864
Loa Loa (eye worm) runx1 0.0062 0.0116 0.0138
Schistosoma mansoni hypothetical protein 0.0054 0.0036 0.0047
Schistosoma mansoni lozenge 0.0062 0.0116 0.0151
Onchocerca volvulus Huntingtin homolog 0.0129 0.0874 0.1692
Schistosoma mansoni sex comb on midleg homolog 0.0055 0.0046 0.0059
Onchocerca volvulus 0.0262 0.2373 0.4757
Loa Loa (eye worm) hypothetical protein 0.0361 0.3482 0.6713
Loa Loa (eye worm) MBCTL1 0.0063 0.0132 0.0168
Echinococcus granulosus microtubule associated protein 2 0.0738 0.772 0.771
Echinococcus multilocularis nervana 2 0.0206 0.1738 0.17
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor 0.0361 0.3482 0.4511
Loa Loa (eye worm) hypothetical protein 0.0172 0.1355 0.2557
Schistosoma mansoni hypothetical protein 0.0074 0.026 0.0337
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0218 0.1872 0.1835
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.023 0.2015 0.3847
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0063 0.0132 0.0086
Mycobacterium ulcerans proteasome PrcA 0.0804 0.8463 0.5
Onchocerca volvulus Huntingtin homolog 0.0129 0.0874 0.1692
Echinococcus multilocularis nervana 2 0.0126 0.0847 0.0805
Brugia malayi hypothetical protein 0.049 0.4938 0.8988
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0218 0.1872 0.1835
Trichomonas vaginalis set domain proteins, putative 0.0262 0.2373 0.5
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0206 0.1738 0.17
Echinococcus granulosus survival motor neuron protein 1 0.051 0.5165 0.5143
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0206 0.1738 0.17
Echinococcus multilocularis jun protein 0.0091 0.0453 0.0409
Echinococcus granulosus jun protein 0.0091 0.0453 0.0409
Schistosoma mansoni biogenic amine (5HT) receptor 0.0171 0.1352 0.1751
Schistosoma mansoni amine GPCR 0.0399 0.3917 0.5073
Echinococcus multilocularis serotonin receptor 0.0171 0.1352 0.1312
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0055 0.0046 0.0059

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 3.57 uM Agonist activity at human sensory neuron-specific G-protein coupled receptor (unknown origin) expressed in HEK293 cells assessed as intracellular calcium mobilization by FLIPR ChEMBL. 18163586

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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