Detailed information for compound 408093

Basic information

Technical information
  • TDR Targets ID: 408093
  • Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R )-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylp ropanoyl]amino]acetyl]amino]acetyl]amino]-3-n aphthalen-1-ylpropanoyl]amino]-3-hydroxybutan oyl]amino]acetyl]amino]propanoyl]amino]-5-(di aminomethylideneamino)pentanoyl]amino]-N-[(2S )-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamin o)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino ]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]am ino]-3-hydroxy-1-oxopropan-2-yl]hexanamide
  • MW: 1431.64 | Formula: C65H102N22O15
  • H donors: 22 H acceptors: 15 LogP: -5.72 Rotable bonds: 59
    Rule of 5 violations (Lipinski): 4
  • SMILES: NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CCCCN)CCCN=C(N)N)C)CO)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H]([C@H](O)C)NC(=O)[C@H](Cc1cccc2c1cccc2)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccccc1)N)C)CCCN=C(N)N
  • InChi: 1S/C65H102N22O15/c1-36(79-51(91)34-78-63(102)53(38(3)89)87-61(100)48(31-41-20-13-19-40-18-7-8-21-42(40)41)81-52(92)33-76-50(90)32-77-57(96)43(68)30-39-16-5-4-6-17-39)55(94)83-47(25-15-29-75-65(72)73)59(98)85-45(23-10-12-27-67)60(99)86-49(35-88)62(101)80-37(2)56(95)84-46(24-14-28-74-64(70)71)58(97)82-44(54(69)93)22-9-11-26-66/h4-8,13,16-21,36-38,43-49,53,88-89H,9-12,14-15,22-35,66-68H2,1-3H3,(H2,69,93)(H,76,90)(H,77,96)(H,78,102)(H,79,91)(H,80,101)(H,81,92)(H,82,97)(H,83,94)(H,84,95)(H,85,98)(H,86,99)(H,87,100)(H4,70,71,74)(H4,72,73,75)/t36-,37-,38+,43-,44-,45-,46-,47-,48-,49-,53-/m0/s1
  • InChiKey: SMSYDFGBTLRZKL-JXKMVTLKSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (2S)-6-amino-N-[(1S)-2-[[(1S)-2-[[(1S)-1-[[(1S)-5-amino-1-carbamoyl-pentyl]carbamoyl]-4-guanidino-butyl]amino]-1-methyl-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenyl-propanoyl]amino]acetyl]amino]acetyl]amino]-3-(1-naphthyl)propanoyl]amino]-3-hydroxy-butanoyl]amino]acetyl]amino]propanoyl]amino]-5-guanidino-pentanoyl]amino]hexanamide
  • (2S)-6-amino-N-[(1S)-2-[[(1S)-2-[[(1S)-1-[[[(1S)-5-amino-1-carbamoylpentyl]amino]-oxomethyl]-4-guanidinobutyl]amino]-1-methyl-2-oxoethyl]amino]-1-(hydroxymethyl)-2-oxoethyl]-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-1-oxo-3-phenylpropyl]amino]-1-oxoethyl]amino]-1-oxoethyl]amino]-3-(1-naphthalenyl)-1-oxopropyl]amino]-3-hydroxy-1-oxobutyl]amino]-1-oxoethyl]amino]-1-oxopropyl]amino]-5-guanidino-1-oxopentyl]amino]hexanamide
  • (2S)-6-azanyl-2-[[(2S)-2-[[(2S)-2-[2-[[(2S,3R)-2-[[(2S)-2-[2-[2-[[(2S)-2-azanyl-3-phenyl-propanoyl]amino]ethanoylamino]ethanoylamino]-3-naphthalen-1-yl-propanoyl]amino]-3-hydroxy-butanoyl]amino]ethanoylamino]propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-5-[bis(azanyl)methylideneamino]-1-[[(2S)-1,6-bis(azanyl)-1-oxo-hexan-2-yl]amino]-1-oxo-pentan-2-yl]amino]-1-oxo-propan-2-yl]amino]-3-hydroxy-1-oxo-propan-2-yl]hexanamide
  • (2S)-6-amino-N-[(1S)-2-[[(1S)-2-[[(1S)-1-[[(1S)-5-amino-1-carbamoyl-pentyl]carbamoyl]-4-guanidino-butyl]amino]-2-keto-1-methyl-ethyl]amino]-2-keto-1-methylol-ethyl]-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenyl-propanoyl]amino]acetyl]amino]acetyl]amino]-3-(1-naphthyl)propanoyl]amino]-3-hydroxy-butanoyl]amino]acetyl]amino]propanoyl]amino]-5-guanidino-pentanoyl]amino]hexanamide

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
Brugia malayi Kringle domain containing protein 0.0361 0.0603 0.0603
Brugia malayi Low-density lipoprotein receptor repeat class B containing protein 0.0501 0.1518 0.1518
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) 0.0501 0.1518 0.1518
Loa Loa (eye worm) multiple epidermal growth factor-like domains 6 0.0501 0.1518 0.1518
Brugia malayi Trypsin family protein 0.0296 0.0181 0.0181
Onchocerca volvulus 0.1506 0.8071 0.8035
Loa Loa (eye worm) hypothetical protein 0.0538 0.1759 0.1759
Loa Loa (eye worm) hypothetical protein 0.0296 0.0181 0.0181
Schistosoma mansoni cercarial elastase (S01 family) 0.0296 0.0181 0.0181
Echinococcus granulosus laminin 0.0501 0.1518 1
Echinococcus granulosus glycoprotein Antigen 5 0.0296 0.0181 0.1191
Brugia malayi Trypsin family protein 0.0296 0.0181 0.0181
Echinococcus multilocularis laminin 0.0501 0.1518 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0296 0.0181 0.0181
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0296 0.0181 0.0181
Entamoeba histolytica protein farnesyltransferase alpha subunit, putative 0.0374 0.0689 1
Echinococcus granulosus protein farnesyltransferase alpha subunit 0.0374 0.0689 0.4536
Toxoplasma gondii calcium binding egf domain-containing protein 0.0501 0.1518 0.5358
Loa Loa (eye worm) hypothetical protein 0.0296 0.0181 0.0181
Loa Loa (eye worm) TK/ROR protein kinase 0.0361 0.0603 0.0603
Schistosoma mansoni cercarial elastase (S01 family) 0.0296 0.0181 0.0181
Schistosoma mansoni cercarial elastase (S01 family) 0.0296 0.0181 0.0181
Echinococcus granulosus Mastin 0.0296 0.0181 0.1191
Loa Loa (eye worm) low-density lipoprotein receptor repeat class B containing protein 0.0501 0.1518 0.1518
Plasmodium falciparum protein farnesyltransferase subunit alpha 0.0374 0.0689 1
Toxoplasma gondii calcium binding egf domain-containing protein 0.0501 0.1518 0.5358
Loa Loa (eye worm) hypothetical protein 0.1802 1 1
Loa Loa (eye worm) hypothetical protein 0.0296 0.0181 0.0181
Giardia lamblia Rab geranylgeranyltransferase 0.0374 0.0689 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0296 0.0181 0.0181
Schistosoma mansoni egf-like domain protein 0.0501 0.1518 0.1518
Brugia malayi Chymotrypsin-like protease CTRL-1 precursor 0.0296 0.0181 0.0181
Brugia malayi Fibulin-1 precursor 0.0501 0.1518 0.1518
Loa Loa (eye worm) hypothetical protein 0.0296 0.0181 0.0181
Schistosoma mansoni hypothetical protein 0.0361 0.0603 0.0603
Echinococcus multilocularis Peptidase S1 S6, chymotrypsin Hap 0.0296 0.0181 0.1191
Loa Loa (eye worm) hypothetical protein 0.0374 0.0689 0.0689
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.0374 0.0689 1
Schistosoma mansoni protein farnesyltransferase alpha subunit 0.0374 0.0689 0.0689
Trypanosoma cruzi hypothetical protein, conserved 0.0361 0.0603 0.5
Echinococcus multilocularis protein farnesyltransferase alpha subunit 0.0374 0.0689 0.4536
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.1802 1 1
Loa Loa (eye worm) bone morphogenetic protein 1b 0.0501 0.1518 0.1518
Echinococcus multilocularis Tolloid protein 1 0.0501 0.1518 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0296 0.0181 0.0181
Trichomonas vaginalis protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative 0.0277 0.0057 0.0823
Brugia malayi Trypsin-like protease protein 5 0.0296 0.0181 0.0181
Schistosoma mansoni cercarial elastase (S01 family) 0.0296 0.0181 0.0181
Toxoplasma gondii PAN domain-containing protein 0.0695 0.2784 1
Echinococcus granulosus Peptidase S1 S6 chymotrypsin Hap 0.0296 0.0181 0.1191
Leishmania major hypothetical protein, conserved 0.0361 0.0603 0.5
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.0374 0.0689 1
Echinococcus multilocularis glycoprotein Antigen 5 0.0296 0.0181 0.1191
Brugia malayi Trypsin family protein 0.0296 0.0181 0.0181
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.1802 1 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0296 0.0181 0.0181
Onchocerca volvulus Arrow homolog 0.0501 0.1518 0.1362
Onchocerca volvulus 0.0361 0.0603 0.0429
Echinococcus multilocularis subfamily S1A unassigned peptidase (S01 family) 0.0296 0.0181 0.1191
Loa Loa (eye worm) hypothetical protein 0.0296 0.0181 0.0181
Schistosoma mansoni cercarial elastase (S01 family) 0.0296 0.0181 0.0181
Mycobacterium ulcerans hypothetical protein 0.0296 0.0181 0.5
Onchocerca volvulus 0.1802 1 1
Loa Loa (eye worm) hypothetical protein 0.0361 0.0603 0.0603
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0296 0.0181 0.0181
Toxoplasma gondii kringle domain-containing protein 0.0361 0.0603 0.2001
Loa Loa (eye worm) hypothetical protein 0.1802 1 1
Echinococcus multilocularis transmembrane protease serine 3 0.0296 0.0181 0.1191
Echinococcus granulosus subfamily S1A unassigned peptidase S01 family 0.0296 0.0181 0.1191
Loa Loa (eye worm) hypothetical protein 0.0501 0.1518 0.1518
Echinococcus multilocularis enteropeptidase 0.0296 0.0181 0.1191
Echinococcus granulosus Tolloid protein 1 0.0501 0.1518 1
Loa Loa (eye worm) trypsin family protein 0.0296 0.0181 0.0181
Schistosoma mansoni cercarial elastase (S01 family) 0.0296 0.0181 0.0181
Schistosoma mansoni cercarial elastase (S01 family) 0.0296 0.0181 0.0181
Brugia malayi Protein prenyltransferase alpha subunit repeat containing protein 0.0374 0.0689 0.0689
Loa Loa (eye worm) prenyltransferase alpha subunit repeat containing protein 0.0374 0.0689 0.0689
Schistosoma mansoni cercarial elastase (S01 family) 0.0296 0.0181 0.0181
Loa Loa (eye worm) hypothetical protein 0.0501 0.1518 0.1518
Loa Loa (eye worm) hypothetical protein 0.0501 0.1518 0.1518
Schistosoma mansoni hypothetical protein 0.0296 0.0181 0.0181
Echinococcus granulosus transmembrane protease serine 3 0.0296 0.0181 0.1191
Schistosoma mansoni hypothetical protein 0.0296 0.0181 0.0181
Loa Loa (eye worm) hypothetical protein 0.0501 0.1518 0.1518
Toxoplasma gondii PAN domain-containing protein 0.0695 0.2784 1
Echinococcus granulosus tissue type plasminogen activator 0.0361 0.0603 0.397
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0296 0.0181 0.0181
Trichomonas vaginalis protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative 0.0374 0.0689 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0296 0.0181 0.0181
Echinococcus multilocularis tissue type plasminogen activator 0.0361 0.0603 0.397
Echinococcus multilocularis fibrillin 1 0.0501 0.1518 1
Brugia malayi Calcium binding EGF domain containing protein 0.0501 0.1518 0.1518
Echinococcus multilocularis Mastin 0.0296 0.0181 0.1191
Plasmodium vivax prenyltransferase alpha subunit, putative 0.0374 0.0689 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0296 0.0181 0.0181
Brugia malayi Protein kinase domain containing protein 0.0361 0.0603 0.0603
Echinococcus granulosus enteropeptidase 0.0296 0.0181 0.1191
Brugia malayi hypothetical protein 0.0296 0.0181 0.0181

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = -5.3 Agonist activity in the electrically stimulated mouse vas deferens ChEMBL. 11689082
Emax (functional) = -80 % Maximum receptor binding using mouse forebrain membranes and [3H]-NC-NH2 ChEMBL. 11689082
Emax (functional) = -80 % Maximum receptor binding using mouse forebrain membranes and [3H]-NC-NH2 ChEMBL. 11689082
Log EC50 (functional) = 5.3 Agonist activity in the electrically stimulated mouse vas deferens ChEMBL. 11689082

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 11689082

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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