Detailed information for compound 407594

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1133.26 | Formula: C59H68N14O10
  • H donors: 15 H acceptors: 10 LogP: 1.24 Rotable bonds: 34
    Rule of 5 violations (Lipinski): 3
  • SMILES: NC(=NCCC[C@@H](C(=O)O)NC(=O)[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](CC(=O)O)N)N
  • InChi: 1S/C59H68N14O10/c1-31(2)51(73-56(80)49(25-35-30-67-44-19-10-6-15-39(35)44)71-54(78)46(69-52(76)40(60)26-50(74)75)22-32-27-64-41-16-7-3-12-36(32)41)57(81)72-48(24-34-29-66-43-18-9-5-14-38(34)43)55(79)70-47(23-33-28-65-42-17-8-4-13-37(33)42)53(77)68-45(58(82)83)20-11-21-63-59(61)62/h3-10,12-19,27-31,40,45-49,51,64-67H,11,20-26,60H2,1-2H3,(H,68,77)(H,69,76)(H,70,79)(H,71,78)(H,72,81)(H,73,80)(H,74,75)(H,82,83)(H4,61,62,63)/t40-,45-,46+,47+,48+,49+,51-/m0/s1
  • InChiKey: LDOMQLRRVXHPAY-LUCVQRGBSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Neurokinin 2 receptor 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
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus Mitochondrial inner membrane protein homolog Neurokinin 2 receptor   390 aa 368 aa 23.6 %
Onchocerca volvulus Neurokinin 2 receptor   390 aa 331 aa 23.9 %
Echinococcus granulosus thyrotropin releasing hormone receptor Neurokinin 2 receptor   390 aa 328 aa 25.6 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Neurokinin 2 receptor   390 aa 316 aa 23.7 %
Onchocerca volvulus Neurokinin 2 receptor   390 aa 318 aa 23.0 %
Onchocerca volvulus Neurokinin 2 receptor   390 aa 398 aa 22.1 %
Onchocerca volvulus Phospholipase d-related homolog Neurokinin 2 receptor   390 aa 379 aa 23.5 %
Echinococcus granulosus allatostatin A receptor Neurokinin 2 receptor   390 aa 360 aa 25.0 %
Echinococcus multilocularis allatostatin A receptor Neurokinin 2 receptor   390 aa 360 aa 24.7 %
Onchocerca volvulus Neurokinin 2 receptor   390 aa 316 aa 21.2 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Neurokinin 2 receptor   390 aa 364 aa 22.5 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Neurokinin 2 receptor   390 aa 328 aa 25.6 %
Schistosoma mansoni peptide (allatostatin)-like receptor Neurokinin 2 receptor   390 aa 355 aa 26.2 %
Onchocerca volvulus Neurokinin 2 receptor   390 aa 372 aa 23.4 %
Schistosoma japonicum ko:K04255 opsin 4 (melanopsin), putative Neurokinin 2 receptor   390 aa 376 aa 20.5 %
Schistosoma japonicum Rhodopsin, putative Neurokinin 2 receptor   390 aa 346 aa 23.4 %
Schistosoma mansoni neuropeptide F-like receptor Neurokinin 2 receptor   390 aa 325 aa 23.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Onchocerca volvulus Peroxidasin homolog 0.1358 1 1
Brugia malayi glutaminase DH11.1 0.0245 0.1645 0.1645
Onchocerca volvulus Dual oxidase homolog 0.1358 1 1
Trypanosoma brucei hypothetical protein, conserved 0.0191 0.1236 0.5
Brugia malayi Animal haem peroxidase family protein 0.1358 1 1
Echinococcus multilocularis lysine specific demethylase 5A 0.0032 0.0041 0.0041
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0041 0.0112 0.0112
Loa Loa (eye worm) hypothetical protein 0.1358 1 1
Loa Loa (eye worm) hypothetical protein 0.1358 1 1
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0086 0.0447 0.0447
Giardia lamblia PHD finger protein 15 0.0026 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0191 0.1236 0.5
Loa Loa (eye worm) hypothetical protein 0.1358 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0041 0.0112 0.0112
Onchocerca volvulus Peroxidase homolog 0.1358 1 1
Echinococcus granulosus lysine specific demethylase 5A 0.0032 0.0041 0.0041
Onchocerca volvulus Peroxidase homolog 0.1358 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0041 0.0112 0.0112
Loa Loa (eye worm) blistered cuticle protein 3 0.1358 1 1
Loa Loa (eye worm) glutaminase 2 0.0245 0.1645 0.1645
Brugia malayi Animal haem peroxidase family protein 0.1358 1 1
Loa Loa (eye worm) animal heme peroxidase 0.1358 1 1
Loa Loa (eye worm) animal heme peroxidase 0.1358 1 1
Onchocerca volvulus Peroxidasin homolog 0.1358 1 1
Schistosoma mansoni peroxidasin 0.1358 1 1
Brugia malayi Animal haem peroxidase family protein 0.1358 1 1
Onchocerca volvulus 0.1358 1 1
Brugia malayi Blistered cuticle protein 3 0.1358 1 1
Loa Loa (eye worm) hypothetical protein 0.1358 1 1
Loa Loa (eye worm) hypothetical protein 0.1358 1 1
Loa Loa (eye worm) hypothetical protein 0.1358 1 1
Loa Loa (eye worm) hypothetical protein 0.1358 1 1
Echinococcus granulosus jumonji domain containing protein 0.0036 0.0077 0.0077
Onchocerca volvulus 0.1358 1 1
Loa Loa (eye worm) animal heme peroxidase 0.1358 1 1
Plasmodium vivax hypothetical protein, conserved 0.0026 0 0.5
Loa Loa (eye worm) hypothetical protein 0.1358 1 1
Loa Loa (eye worm) hypothetical protein 0.1358 1 1
Brugia malayi Animal haem peroxidase family protein 0.1358 1 1
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0086 0.0447 0.0447
Echinococcus multilocularis jumonji domain containing protein 0.0036 0.0077 0.0077
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0041 0.0112 0.0112
Leishmania major hypothetical protein, conserved 0.0191 0.1236 0.5
Loa Loa (eye worm) jmjC domain-containing protein 0.0054 0.0209 0.0209
Brugia malayi Peroxidasin 0.1358 1 1
Toxoplasma gondii PHD-finger domain-containing protein 0.0026 0 0.5
Schistosoma mansoni jumonji/arid domain-containing protein 0.0032 0.0041 0.0041
Schistosoma mansoni jumonji domain containing protein 0.0068 0.0315 0.0315
Loa Loa (eye worm) hypothetical protein 0.1358 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.0191 0.1236 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0041 0.0112 0.0112
Loa Loa (eye worm) hypothetical protein 0.0045 0.014 0.014
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0041 0.0112 0.0112
Echinococcus multilocularis peroxidasin 0.1358 1 1
Onchocerca volvulus Chorion peroxidase homolog 0.1358 1 1
Loa Loa (eye worm) glutaminase 0.0245 0.1645 0.1645
Loa Loa (eye worm) jmjC domain-containing protein 0.0032 0.0041 0.0041
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0041 0.0112 0.0112
Plasmodium falciparum phd finger protein, putative 0.0026 0 0.5
Echinococcus granulosus peroxidasin 0.1358 1 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0041 0.0112 0.0112
Loa Loa (eye worm) hypothetical protein 0.1358 1 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0032 0.0041 0.0041
Toxoplasma gondii PHD-finger domain-containing protein 0.0026 0 0.5
Brugia malayi jmjC domain containing protein 0.0032 0.0041 0.0041
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0041 0.0112 0.0112
Schistosoma mansoni glutaminase 0.0245 0.1645 0.1645
Schistosoma mansoni peroxidasin 0.1358 1 1
Brugia malayi jmjC domain containing protein 0.0086 0.0447 0.0447
Loa Loa (eye worm) hypothetical protein 0.1358 1 1
Loa Loa (eye worm) hypothetical protein 0.1358 1 1
Trichomonas vaginalis glutaminase, putative 0.0245 0.1645 0.5
Loa Loa (eye worm) animal heme peroxidase 0.1358 1 1
Mycobacterium ulcerans glutaminase 0.0245 0.1645 0.5
Onchocerca volvulus 0.1358 1 1
Loa Loa (eye worm) hypothetical protein 0.1358 1 1
Brugia malayi Animal haem peroxidase family protein 0.1358 1 1

Activities

Activity type Activity value Assay description Source Reference
Kd (functional) = 4 Antagonist activity of the compound against Tachykinin receptor 2 was measured by Rabbit pulmonary artery(RPA) assay. ChEMBL. 7629809
Kd (functional) = 4.5 Antagonist activity of the compound against Tachykinin receptor 2 was measured by Hamster isolated trachea(HT) assay. ChEMBL. 7629809
Kd (functional) = 5.62 Antagonism against Tachykinin receptor 2 in rat vas deferens(RVD) ChEMBL. 7629809
pA2 (functional) = 4 Antagonist activity of the compound against Tachykinin receptor 2 was measured by Rabbit pulmonary artery(RPA) assay. ChEMBL. 7629809
pA2 (functional) = 4.5 Antagonist activity of the compound against Tachykinin receptor 2 was measured by Hamster isolated trachea(HT) assay. ChEMBL. 7629809
pA2 (functional) = 5.62 Antagonism against Tachykinin receptor 2 in rat vas deferens(RVD) ChEMBL. 7629809

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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