Detailed information for compound 1177211

Basic information

Technical information
  • TDR Targets ID: 1177211
  • Name: N-[(2S)-1-[[(3S,7E,9S,12R,16S,19S)-12-[(2S)-b utan-2-yl]-16-[3-(diaminomethylideneamino)pro pyl]-9-[(4-hydroxyphenyl)methyl]-2,6,11,14,15 ,18-hexaoxo-1,5,10,13,17-pentazabicyclo[17.3. 0]docos-7-en-3-yl]amino]-1-oxopropan-2-yl]ben zamide
  • MW: 844.956 | Formula: C42H56N10O9
  • H donors: 9 H acceptors: 9 LogP: 1.31 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 3
  • SMILES: CC[C@@H]([C@H]1NC(=O)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CNC(=O)/C=C/[C@@H](NC1=O)Cc1ccc(cc1)O)NC(=O)[C@@H](NC(=O)c1ccccc1)C)C
  • InChi: 1S/C42H56N10O9/c1-4-24(2)34-39(59)48-28(22-26-14-17-29(53)18-15-26)16-19-33(54)46-23-31(50-36(56)25(3)47-37(57)27-10-6-5-7-11-27)41(61)52-21-9-13-32(52)38(58)49-30(35(55)40(60)51-34)12-8-20-45-42(43)44/h5-7,10-11,14-19,24-25,28,30-32,34,53H,4,8-9,12-13,20-23H2,1-3H3,(H,46,54)(H,47,57)(H,48,59)(H,49,58)(H,50,56)(H,51,60)(H4,43,44,45)/b19-16+/t24-,25-,28+,30-,31-,32-,34+/m0/s1
  • InChiKey: YSNKBNIOHORIHX-MSQPAANESA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[(1S)-2-[[(3S,7E,9S,12R,16S,19S)-16-(3-guanidinopropyl)-9-[(4-hydroxyphenyl)methyl]-2,6,11,14,15,18-hexaoxo-12-sec-butyl-1,5,10,13,17-pentazabicyclo[17.3.0]docos-7-en-3-yl]amino]-1-methyl-2-oxo-ethyl]benzamide
  • N-[(1S)-2-[[(3S,7E,9S,12R,16S,19S)-16-(3-guanidinopropyl)-9-[(4-hydroxyphenyl)methyl]-2,6,11,14,15,18-hexaoxo-12-sec-butyl-1,5,10,13,17-pentazabicyclo[17.3.0]docos-7-en-3-yl]amino]-1-methyl-2-oxoethyl]benzamide
  • N-[(1S)-2-[[(3S,7E,9S,12R,16S,19S)-16-(3-guanidinopropyl)-9-(4-hydroxybenzyl)-2,6,11,14,15,18-hexaketo-12-sec-butyl-1,5,10,13,17-pentazabicyclo[17.3.0]docos-7-en-3-yl]amino]-2-keto-1-methyl-ethyl]benzamide
  • N-[(2S)-1-[[(3S,7E,9S,12R,16S,19S)-12-[(2S)-butan-2-yl]-16-[3-(diaminomethylideneamino)propyl]-9-[(4-hydroxyphenyl)methyl]-2,6,11,14,15,18-hexaoxo-1,5,10,13,17-pentazabicyclo[17.3.0]docos-7-en-3-yl]amino]-1-oxo-propan-2-yl]benzamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens coagulation factor II (thrombin) Starlite/ChEMBL References

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
Plasmodium falciparum glutathione reductase 0.0055 0.254 1
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0022 0.0488 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0022 0.0488 1
Loa Loa (eye worm) thioredoxin reductase 0.0055 0.254 1
Toxoplasma gondii thioredoxin reductase 0.0055 0.254 1
Brugia malayi Protein kinase domain containing protein 0.0021 0.0458 0.1803
Schistosoma mansoni ap endonuclease 0.0022 0.0488 0.018
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0022 0.0488 0.0784
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0125 0.6906 0.8837
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0139 0.7773 1
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0022 0.0488 0.5
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0022 0.0488 0.0144
Schistosoma mansoni hypothetical protein 0.0021 0.0458 0.0149
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0022 0.0488 0.0784
Echinococcus granulosus thioredoxin glutathione reductase 0.0055 0.254 1
Trichomonas vaginalis ap endonuclease, putative 0.0022 0.0488 1
Loa Loa (eye worm) glutathione reductase 0.0055 0.254 1
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0022 0.0488 0.0784
Toxoplasma gondii kringle domain-containing protein 0.0021 0.0458 0.0649
Brugia malayi Thioredoxin reductase 0.0055 0.254 1
Leishmania major trypanothione reductase 0.0055 0.254 1
Toxoplasma gondii exonuclease III APE 0.0022 0.0488 0.0784
Plasmodium falciparum cysteine repeat modular protein 1 0.0021 0.0458 0.0649
Plasmodium vivax glutathione reductase, putative 0.0055 0.254 1
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0022 0.0488 1
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0021 0.0458 0.0649
Mycobacterium tuberculosis Probable dehydrogenase 0.0125 0.6906 0.8837
Brugia malayi Kringle domain containing protein 0.0021 0.0458 0.1803
Plasmodium falciparum thioredoxin reductase 0.0055 0.254 1
Echinococcus multilocularis tissue type plasminogen activator 0.0021 0.0458 0.0649
Brugia malayi exodeoxyribonuclease III family protein 0.0022 0.0488 0.1921
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0022 0.0488 0.0784
Plasmodium vivax thioredoxin reductase, putative 0.0055 0.254 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0055 0.254 0.2985
Schistosoma mansoni ap endonuclease 0.0022 0.0488 0.018
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0022 0.0488 0.0234
Trypanosoma cruzi hypothetical protein, conserved 0.0021 0.0458 0.0649
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0125 0.6906 0.8837
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0019 0.0313 0.5
Onchocerca volvulus 0.0021 0.0458 0.5
Leishmania major hypothetical protein, conserved 0.0021 0.0458 0.0649
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0022 0.0488 0.0784
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0022 0.0488 0.0784
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0022 0.0488 0.0784
Brugia malayi glutathione reductase 0.0055 0.254 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0125 0.6906 0.8837
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0022 0.0488 0.0784
Echinococcus multilocularis thioredoxin glutathione reductase 0.0055 0.254 1
Trypanosoma brucei trypanothione reductase 0.0055 0.254 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0139 0.7773 1
Echinococcus granulosus tissue type plasminogen activator 0.0021 0.0458 0.0649
Trichomonas vaginalis ap endonuclease, putative 0.0022 0.0488 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0022 0.0488 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0139 0.7773 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0125 0.6906 0.8837
Mycobacterium tuberculosis Probable reductase 0.0125 0.6906 0.8837
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0019 0.0313 0.1234
Trypanosoma cruzi trypanothione reductase, putative 0.0055 0.254 1
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0139 0.7773 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 13 nM Inhibition of thrombin ChEMBL. 9599274

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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