Detailed information for compound 501832

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 2173.46 | Formula: C92H153N31O28S
  • H donors: 35 H acceptors: 28 LogP: -13.95 Rotable bonds: 97
    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[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CO)CCCCN)C)CCCNC(=N)N)CCC(=O)N)Cc1ccccc1)CO)[C@H](O)C)CCCCN)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H]([C@H](O)C)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](c1ccccc1)NC(=O)[C@H](CO)N)CCCNC(=N)N)CC(=O)N)CCSC
  • InChi: 1S/C92H153N31O28S/c1-47(2)70(120-68(132)42-105-76(136)62(40-66(98)130)117-79(139)58(29-20-37-104-92(101)102)115-89(149)73(52-23-11-8-12-24-52)123-75(135)53(96)44-124)86(146)106-43-69(133)121-71(49(4)127)87(147)107-41-67(131)109-60(32-38-152-6)82(142)111-55(26-14-17-34-94)78(138)112-56(27-15-18-35-95)83(143)122-72(50(5)128)88(148)118-63(45-125)85(145)116-61(39-51-21-9-7-10-22-51)84(144)114-59(30-31-65(97)129)81(141)113-57(28-19-36-103-91(99)100)77(137)108-48(3)74(134)110-54(25-13-16-33-93)80(140)119-64(46-126)90(150)151/h7-12,21-24,47-50,53-64,70-73,124-128H,13-20,25-46,93-96H2,1-6H3,(H2,97,129)(H2,98,130)(H,105,136)(H,106,146)(H,107,147)(H,108,137)(H,109,131)(H,110,134)(H,111,142)(H,112,138)(H,113,141)(H,114,144)(H,115,149)(H,116,145)(H,117,139)(H,118,148)(H,119,140)(H,120,132)(H,121,133)(H,122,143)(H,123,135)(H,150,151)(H4,99,100,103)(H4,101,102,104)/t48-,49+,50+,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,70-,71-,72-,73-/m0/s1
  • InChiKey: UMVCNUFSWGIBEC-FHYMMHHFSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

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 guanine nucleotide binding protein Gs subunit 0.0047 0.1185 0.0144
Loa Loa (eye worm) hypothetical protein 0.0044 0.1056 0.0666
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.1185 0.0801
Trichomonas vaginalis spcc417.12 protein, putative 0.0044 0.1056 0.5
Loa Loa (eye worm) carboxylesterase 0.0044 0.1056 0.0666
Onchocerca volvulus 0.0044 0.1056 0.5
Plasmodium vivax ataxin-2 like protein, putative 0.0028 0.0418 0.5
Brugia malayi Carboxylesterase family protein 0.0044 0.1056 0.1056
Loa Loa (eye worm) hypothetical protein 0.0259 1 1
Echinococcus granulosus acetylcholinesterase 0.0259 1 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0028 0.0418 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.1185 0.0144
Brugia malayi hypothetical protein 0.0044 0.1056 0.1056
Brugia malayi Carboxylesterase family protein 0.0259 1 1
Loa Loa (eye worm) hypothetical protein 0.0044 0.1056 0.0666
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.1185 0.0144
Loa Loa (eye worm) hypothetical protein 0.0044 0.1056 0.0666
Onchocerca volvulus 0.0044 0.1056 0.5
Brugia malayi Carboxylesterase family protein 0.0044 0.1056 0.1056
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.1185 0.0144
Brugia malayi Carboxylesterase family protein 0.0044 0.1056 0.1056
Echinococcus granulosus acetylcholinesterase 0.0259 1 1
Loa Loa (eye worm) carboxylesterase 0.0044 0.1056 0.0666
Onchocerca volvulus 0.0044 0.1056 0.5
Echinococcus multilocularis carboxylesterase 5A 0.0259 1 1
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0044 0.1056 0.5
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0044 0.1056 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.0028 0.0418 0.5
Brugia malayi hypothetical protein 0.0028 0.0418 0.0418
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.1185 0.0144
Mycobacterium tuberculosis Carboxylesterase LipT 0.0044 0.1056 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.0028 0.0418 0.5
Loa Loa (eye worm) hypothetical protein 0.0259 1 1
Onchocerca volvulus 0.0044 0.1056 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.1185 0.0144
Loa Loa (eye worm) hypothetical protein 0.0044 0.1056 0.0666
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0044 0.1056 0.5
Echinococcus multilocularis acetylcholinesterase 0.0259 1 1
Mycobacterium ulcerans carboxylesterase, LipT 0.0044 0.1056 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.1185 0.1185
Loa Loa (eye worm) acetylcholinesterase 1 0.0259 1 1
Brugia malayi Carboxylesterase family protein 0.0044 0.1056 0.1056
Loa Loa (eye worm) hypothetical protein 0.0044 0.1056 0.0666
Trypanosoma brucei PAB1-binding protein , putative 0.0028 0.0418 0.5
Loa Loa (eye worm) hypothetical protein 0.0044 0.1056 0.0666
Plasmodium falciparum ataxin-2 like protein, putative 0.0028 0.0418 0.5
Onchocerca volvulus 0.0044 0.1056 0.5
Leishmania major hypothetical protein, conserved 0.0028 0.0418 0.5
Toxoplasma gondii LsmAD domain-containing protein 0.0028 0.0418 0.5
Echinococcus multilocularis acetylcholinesterase 0.0259 1 1
Loa Loa (eye worm) carboxylesterase 0.0259 1 1
Echinococcus granulosus carboxylesterase 5A 0.0259 1 1
Loa Loa (eye worm) hypothetical protein 0.0044 0.1056 0.0666
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.1185 0.0144
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0259 1 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 141 % Agonist activity at mouse recombinant NPS receptor expressed in HEK293 cells assessed as intracellular calcium mobilization at 10 umol ChEMBL. 18181564
Activity (functional) = 141 % Agonist activity at mouse recombinant NPS receptor expressed in HEK293 cells assessed as intracellular calcium mobilization at 10 umol ChEMBL. 18181564

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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