Detailed information for compound 942201

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1532.71 | Formula: C61H97N25O18S2
  • H donors: 24 H acceptors: 18 LogP: -9.41 Rotable bonds: 32
    Rule of 5 violations (Lipinski): 4
  • SMILES: NCC(=O)N[C@H]1C/C=C/C[C@@H]2NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]3N(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)CCCNC(=N)N)Cc1ccc(cc1)O)C(=O)N[C@H](C(=O)O)CCCNC(=N)N)CO)CC(=O)O)CCC3
  • InChi: 1S/C61H97N25O18S2/c62-26-44(89)75-32-8-1-2-9-33-47(93)77-34(10-3-19-71-58(63)64)49(95)81-38(24-30-15-17-31(88)18-16-30)51(97)78-35(11-4-20-72-59(65)66)50(96)85-41(53(99)80-37(57(103)104)13-6-22-74-61(69)70)28-105-106-29-42(84-46(32)92)54(100)83-40(27-87)52(98)82-39(25-45(90)91)56(102)86-23-7-14-43(86)55(101)79-36(48(94)76-33)12-5-21-73-60(67)68/h1-2,15-18,32-43,87-88H,3-14,19-29,62H2,(H,75,89)(H,76,94)(H,77,93)(H,78,97)(H,79,101)(H,80,99)(H,81,95)(H,82,98)(H,83,100)(H,84,92)(H,85,96)(H,90,91)(H,103,104)(H4,63,64,71)(H4,65,66,72)(H4,67,68,73)(H4,69,70,74)/b2-1+/t32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-/m0/s1
  • InChiKey: RHNJRMUPPBRUMG-OEGYHRNRSA-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
Schistosoma mansoni biogenic amine (dopamine) receptor 0.0085 0.0352 0.1202
Schistosoma mansoni ancient conserved domain protein 2 (cyclin m2) 0.0085 0.0352 0.1202
Brugia malayi Voltage-dependent L-type calcium channel beta-2 subunit 0.0297 0.3413 0.3173
Brugia malayi Cation transporter family protein 0.0123 0.0897 0.0565
Schistosoma mansoni histamine-responsive GPCR (AAF21638) 0.0085 0.0352 0.1202
Echinococcus multilocularis tachykinin peptides receptor 99D 0.0085 0.0352 0.1202
Echinococcus multilocularis thyrotropin releasing hormone receptor 0.0085 0.0352 0.1202
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor 0.0085 0.0352 0.1202
Echinococcus multilocularis neuropeptide receptor 0.0264 0.2932 1
Schistosoma mansoni opsin-like receptor 0.0085 0.0352 0.1202
Echinococcus multilocularis g-protein coupled receptor 0.0085 0.0352 0.1202
Echinococcus multilocularis rhodopsin orphan GPCR 0.0085 0.0352 0.1202
Echinococcus granulosus rhodopsin orphan GPCR 0.0085 0.0352 0.1202
Schistosoma mansoni neuropeptide F-like receptor 0.0085 0.0352 0.1202
Echinococcus granulosus neuropeptide receptor 0.0264 0.2932 1
Mycobacterium ulcerans short chain dehydrogenase 0.0286 0.3249 1
Schistosoma mansoni opsin-like receptor 0.0085 0.0352 0.1202
Schistosoma mansoni neuropeptide receptor 0.0085 0.0352 0.1202
Echinococcus granulosus g protein coupled receptor 0.0085 0.0352 0.1202
Echinococcus granulosus g-protein coupled receptor 0.0085 0.0352 0.1202
Echinococcus multilocularis pyroglutamylated rfamide peptide receptor 0.0085 0.0352 0.1202
Schistosoma mansoni neuropeptide F-like receptor 0.0085 0.0352 0.1202
Schistosoma mansoni opsin-like receptor 0.0085 0.0352 0.1202
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0085 0.0352 0.1202
Echinococcus multilocularis alpha 1A adrenergic receptor 0.0085 0.0352 0.1202
Schistosoma mansoni amine GPCR 0.0085 0.0352 0.1202
Echinococcus granulosus tachykinin peptides receptor 99D 0.0085 0.0352 0.1202
Schistosoma mansoni myosin xvIII 0.0085 0.0352 0.1202
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0085 0.0352 0.1202
Echinococcus granulosus g protein linked acetylcholine receptor gar 2a 0.0085 0.0352 0.1202
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 0.0123 0.0897 0.3061
Echinococcus multilocularis high voltage activated calcium channel beta 0.0144 0.1203 0.4104
Echinococcus granulosus rhodopsin orphan GPCR 0.0085 0.0352 0.1202
Echinococcus granulosus rhodopsin orphan GPCR 0.0085 0.0352 0.1202
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0085 0.0352 0.1202
Echinococcus multilocularis rhodopsin orphan GPCR 0.0085 0.0352 0.1202
Echinococcus granulosus g protein coupled receptor 0.0085 0.0352 0.1202
Schistosoma mansoni peptide (FMRFamide/neurokinin-3)-like receptor 0.0085 0.0352 0.1202
Schistosoma mansoni histamine h1 receptor 0.0085 0.0352 0.1202
Schistosoma mansoni hypothetical protein 0.0085 0.0352 0.1202
Schistosoma mansoni biogenic amine (dopamine) receptor 0.0085 0.0352 0.1202
Echinococcus multilocularis G protein coupled 5 hydroxytryptamine receptor 0.0085 0.0352 0.1202
Echinococcus granulosus tm gpcr rhodopsin 0.0085 0.0352 0.1202
Echinococcus granulosus neuropeptides capa receptor 0.0085 0.0352 0.1202
Echinococcus granulosus G protein coupled 5 hydroxytryptamine receptor 0.0085 0.0352 0.1202
Schistosoma mansoni hypothetical protein 0.0085 0.0352 0.1202
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0085 0.0352 0.1202
Onchocerca volvulus 0.0123 0.0897 1
Echinococcus multilocularis 7TM GPCR, rhodopsin 0.0085 0.0352 0.1202
Trypanosoma brucei C-8 sterol isomerase, putative 0.0754 1 0.5
Echinococcus granulosus tm gpcr rhodopsin 0.0085 0.0352 0.1202
Toxoplasma gondii aldehyde dehydrogenase 0.0061 0 0.5
Echinococcus granulosus g protein coupled receptor 0.0085 0.0352 0.1202
Loa Loa (eye worm) hypothetical protein 0.0754 1 1
Schistosoma mansoni neuropeptide receptor 0.0085 0.0352 0.1202
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0085 0.0352 0.1202
Loa Loa (eye worm) hypothetical protein 0.0385 0.4681 0.4487
Echinococcus granulosus G protein coupled receptor 139 0.0085 0.0352 0.1202
Echinococcus multilocularis growth hormone secretagogue receptor type 1 0.0085 0.0352 0.1202
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0085 0.0352 0.1202
Schistosoma mansoni hypothetical protein 0.0085 0.0352 0.1202
Echinococcus multilocularis rhodopsin orphan GPCR 0.0085 0.0352 0.1202
Echinococcus granulosus neuropeptide FF receptor 2 0.0085 0.0352 0.1202
Onchocerca volvulus 0.0123 0.0897 1
Echinococcus multilocularis rhodopsin orphan GPCR 0.0085 0.0352 0.1202
Echinococcus granulosus high voltage activated calcium channel beta 0.0144 0.1203 0.4104
Echinococcus granulosus orexin receptor type 2 0.0085 0.0352 0.1202
Echinococcus multilocularis rhodopsin orphan GPCR 0.0085 0.0352 0.1202
Echinococcus granulosus neuropeptide receptor A26 0.0085 0.0352 0.1202
Echinococcus multilocularis g protein coupled receptor 0.0085 0.0352 0.1202
Schistosoma mansoni hypothetical protein 0.0085 0.0352 0.1202
Loa Loa (eye worm) hypothetical protein 0.0106 0.0647 0.0305
Loa Loa (eye worm) hypothetical protein 0.0123 0.0897 0.0565
Echinococcus granulosus growth hormone secretagogue receptor type 1 0.0085 0.0352 0.1202
Schistosoma mansoni growth hormone secretagogue receptor 0.0085 0.0352 0.1202
Schistosoma mansoni amine GPCR 0.0085 0.0352 0.1202
Echinococcus granulosus fmrfamide receptor 0.0085 0.0352 0.1202
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0085 0.0352 0.1202
Echinococcus multilocularis serotonin receptor 0.0085 0.0352 0.1202
Echinococcus granulosus biogenic amine 5HT receptor 0.0085 0.0352 0.1202
Echinococcus multilocularis neuropeptides capa receptor 0.0085 0.0352 0.1202
Echinococcus granulosus rhodopsin orphan GPCR 0.0085 0.0352 0.1202
Echinococcus granulosus peptide allatostatin:somatostatin 0.0085 0.0352 0.1202
Echinococcus granulosus neuropeptide receptor 0.0085 0.0352 0.1202
Schistosoma mansoni peptide (allatostatin)-like receptor 0.0085 0.0352 0.1202
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0085 0.0352 0.1202
Echinococcus granulosus rhodopsin orphan GPCR 0.0085 0.0352 0.1202
Echinococcus granulosus neuropeptide s receptor 0.0085 0.0352 0.1202
Leishmania major C-8 sterol isomerase-like protein 0.0754 1 1
Echinococcus multilocularis rhodopsin orphan GPCR 0.0085 0.0352 0.1202
Echinococcus multilocularis serotonin receptor 0.0085 0.0352 0.1202
Schistosoma mansoni biogenic amine receptor 0.0085 0.0352 0.1202
Echinococcus granulosus rhodopsin orphan GPCR 0.0085 0.0352 0.1202
Echinococcus multilocularis rhodopsin orphan GPCR 0.0085 0.0352 0.1202
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 0.0123 0.0897 0.3061
Mycobacterium tuberculosis Probable oxidoreductase 0.0286 0.3249 1
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0754 1 0.5
Echinococcus granulosus allatostatin A receptor 0.0085 0.0352 0.1202
Schistosoma mansoni amine GPCR 0.0085 0.0352 0.1202
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor 0.0085 0.0352 0.1202
Echinococcus granulosus 7TM GPCR rhodopsin 0.0085 0.0352 0.1202
Echinococcus granulosus neuropeptides capa receptor 0.0085 0.0352 0.1202
Schistosoma mansoni neuropeptide receptor 0.0085 0.0352 0.1202
Echinococcus granulosus neuropeptide Y receptor 0.0085 0.0352 0.1202
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0085 0.0352 0.1202
Echinococcus granulosus 7tm_1 domain containing protein 0.0085 0.0352 0.1202
Onchocerca volvulus 0.0123 0.0897 1
Echinococcus multilocularis fmrfamide receptor 0.0085 0.0352 0.1202
Echinococcus multilocularis rhodopsin orphan GPCR 0.0085 0.0352 0.1202
Echinococcus multilocularis neuropeptide Y receptor 0.0085 0.0352 0.1202
Echinococcus multilocularis g protein coupled receptor 0.0085 0.0352 0.1202
Echinococcus multilocularis neuropeptide s receptor 0.0085 0.0352 0.1202
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor 0.0085 0.0352 0.1202
Echinococcus multilocularis G-protein coupled receptor, putative 0.0085 0.0352 0.1202
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor 0.0085 0.0352 0.1202
Echinococcus granulosus serotonin receptor 0.0085 0.0352 0.1202
Echinococcus multilocularis allatostatin A receptor 0.0085 0.0352 0.1202
Schistosoma mansoni adenoreceptor 0.0085 0.0352 0.1202
Schistosoma mansoni biogenic amine (5HT) receptor 0.0085 0.0352 0.1202
Echinococcus multilocularis neuropeptide receptor A26 0.0085 0.0352 0.1202
Schistosoma mansoni amine GPCR 0.0085 0.0352 0.1202
Echinococcus granulosus rhodopsin orphan GPCR 0.0085 0.0352 0.1202
Echinococcus granulosus tm gpcr rhodopsin 0.0085 0.0352 0.1202
Echinococcus granulosus g protein linked acetylcholine receptor gar 2a 0.0085 0.0352 0.1202
Echinococcus multilocularis G protein coupled receptor 139 0.0264 0.2932 1
Loa Loa (eye worm) voltage-dependent calcium channel beta 2a subunit 0.0297 0.3413 0.3173
Echinococcus multilocularis g protein linked acetylcholine receptor gar 2a 0.0085 0.0352 0.1202
Echinococcus granulosus sex peptide receptor 0.0085 0.0352 0.1202
Echinococcus multilocularis g protein linked acetylcholine receptor gar 2a 0.0085 0.0352 0.1202
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0085 0.0352 0.1202
Echinococcus granulosus pyroglutamylated rfamide peptide receptor 0.0085 0.0352 0.1202
Echinococcus multilocularis neuropeptide Y receptor 0.0085 0.0352 0.1202
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0085 0.0352 0.1202
Schistosoma mansoni thyrotropin-releasing hormone receptor 0.0085 0.0352 0.1202
Schistosoma mansoni peptide (allatostatin/somatostatin)-like receptor 0.0085 0.0352 0.1202
Schistosoma mansoni biogenic amine (dopamine) receptor 0.0085 0.0352 0.1202
Echinococcus multilocularis fmrfamide receptor 0.0085 0.0352 0.1202
Echinococcus multilocularis g protein coupled receptor 0.0085 0.0352 0.1202
Loa Loa (eye worm) hypothetical protein 0.0123 0.0897 0.0565
Echinococcus multilocularis biogenic amine (5HT) receptor 0.0085 0.0352 0.1202
Echinococcus granulosus thyrotropin releasing hormone receptor 0.0085 0.0352 0.1202
Schistosoma mansoni amine GPCR 0.0085 0.0352 0.1202
Echinococcus granulosus neuropeptide Y receptor 0.0085 0.0352 0.1202
Schistosoma mansoni neuropeptide receptor 0.0264 0.2932 1
Brugia malayi Serotonin receptor 0.0551 0.7071 0.6964
Echinococcus multilocularis neuropeptide FF receptor 2 0.0085 0.0352 0.1202
Echinococcus granulosus dro:myosuppressin receptor 0.0085 0.0352 0.1202
Schistosoma mansoni alpha-1 adrenergic receptor 0.0085 0.0352 0.1202
Echinococcus multilocularis neuropeptide receptor 0.0085 0.0352 0.1202
Echinococcus multilocularis orexin receptor type 2 0.0085 0.0352 0.1202
Echinococcus multilocularis neuropeptides capa receptor 0.0085 0.0352 0.1202
Echinococcus multilocularis sex peptide receptor 0.0085 0.0352 0.1202
Schistosoma mansoni biogenic amine receptor 0.0085 0.0352 0.1202
Echinococcus multilocularis somatostatin receptor 0.0085 0.0352 0.1202
Schistosoma mansoni high voltage-activated calcium channel beta subunit 2 0.0144 0.1203 0.4104
Echinococcus granulosus biogenic amine 5HT receptor 0.0085 0.0352 0.1202
Echinococcus multilocularis dro:myosuppressin receptor 0.0085 0.0352 0.1202
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0085 0.0352 0.1202
Schistosoma mansoni neuropeptide f receptor 76f 0.0085 0.0352 0.1202
Schistosoma mansoni biogenic amine (5HT) receptor 0.0085 0.0352 0.1202
Schistosoma mansoni biogenic amine receptor 0.0085 0.0352 0.1202
Echinococcus granulosus alpha 1A adrenergic receptor 0.0085 0.0352 0.1202
Echinococcus granulosus hypothetical protein 0.0085 0.0352 0.1202
Echinococcus granulosus somatostatin receptor 0.0085 0.0352 0.1202
Echinococcus multilocularis peptide (allatostatin:somatostatin) 0.0085 0.0352 0.1202

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) Inhibition of N-type Ca channel in Wistar rat DRG neuron at 100 nM by whole cell patch clamp technique relative to control ChEMBL. 25393758
Inhibition (binding) Inhibition of rat alpha9alpha10 nAChR expressed in Xenopus oocytes assessed as inhibition of Ach-evoked current at 30 uM after 5 mins by voltage-clamp technique ChEMBL. 25393758

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

No literature references available for this target.

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