Detailed information for compound 1570931

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 4287.75 | Formula: C196H277N53O53S2
  • H donors: 46 H acceptors: 55 LogP: -11.97 Rotable bonds: 105
    Rule of 5 violations (Lipinski): 4
  • SMILES: NC(=N)NCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@@H]2CCCN2C(=O)C(=O)[C@H](Cc2ccc(cc2)O)NC(=O)[C@H](CC(C)C)N(C(=O)CN(C(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC1=O)[C@H](O)C)Cc1c[nH]cn1)Cc1ccccc1)C)C)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N)CC(=O)N)Cc1ccccc1)NC(=O)[C@@H](NC(=O)CSCCC(=O)NCCC(=O)NCCCN(CC(=O)NCC(=O)O)CCCNC(=O)CCNC(=O)CCNC(=O)CCSCC(=O)N[C@H](C(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@@H]2CCCN2C(=O)C(=O)[C@H](Cc2ccc(cc2)O)NC(=O)[C@H](CC(C)C)N(C(=O)CN(C(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC1=O)[C@H](O)C)Cc1c[nH]cn1)Cc1ccccc1)C)C)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N)CC(=O)N)Cc1ccccc1)CCC(=O)N
  • InChi: 1S/C196H277N53O53S2/c1-110(2)80-144-190(297)230-128(82-118-49-53-122(252)54-50-118)170(277)194(301)248-76-30-47-142(248)188(295)228-124(178(285)235-136(90-147(198)255)176(283)219-100-163(271)246-74-28-45-140(246)172(200)279)42-23-25-64-208-154(262)92-138(186(293)239-168(112(5)250)192(299)215-96-156(264)224-134(88-120-94-204-108-221-120)184(291)232-130(84-114-34-15-11-16-35-114)174(281)217-98-161(269)241(7)104-165(273)243(144)9)237-182(289)132(86-116-38-19-13-20-39-116)226-160(268)107-304-79-63-153(261)212-71-61-151(259)210-69-59-149(257)206-67-32-72-245(103-158(266)214-102-167(275)276)73-33-68-207-150(258)60-70-211-152(260)62-78-303-106-159(267)223-127(57-58-146(197)254)181(288)227-126(44-27-66-213-196(202)203)180(287)234-133(87-117-40-21-14-22-41-117)183(290)238-139-93-155(263)209-65-26-24-43-125(179(286)236-137(91-148(199)256)177(284)220-101-164(272)247-75-29-46-141(247)173(201)280)229-189(296)143-48-31-77-249(143)195(302)171(278)129(83-119-51-55-123(253)56-52-119)231-191(298)145(81-111(3)4)244(10)166(274)105-242(8)162(270)99-218-175(282)131(85-115-36-17-12-18-37-115)233-185(292)135(89-121-95-205-109-222-121)225-157(265)97-216-193(300)169(113(6)251)240-187(139)294/h11-22,34-41,49-56,94-95,108-113,124-145,168-169,250-253H,23-33,42-48,57-93,96-107H2,1-10H3,(H2,197,254)(H2,198,255)(H2,199,256)(H2,200,279)(H2,201,280)(H,204,221)(H,205,222)(H,206,257)(H,207,258)(H,208,262)(H,209,263)(H,210,259)(H,211,260)(H,212,261)(H,214,266)(H,215,299)(H,216,300)(H,217,281)(H,218,282)(H,219,283)(H,220,284)(H,223,267)(H,224,264)(H,225,265)(H,226,268)(H,227,288)(H,228,295)(H,229,296)(H,230,297)(H,231,298)(H,232,291)(H,233,292)(H,234,287)(H,235,285)(H,236,286)(H,237,289)(H,238,290)(H,239,293)(H,240,294)(H,275,276)(H4,202,203,213)/t112-,113-,124+,125+,126+,127+,128+,129+,130+,131+,132+,133+,134+,135+,136+,137+,138+,139+,140+,141+,142+,143+,144+,145+,168+,169+/m1/s1
  • InChiKey: BBJSUWWFBXTQQF-MGSQAVGYSA-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
Homo sapiens IgG receptor FcRn large subunit p51 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
Echinococcus granulosus neuropeptides capa receptor 0.007 0.0563 0.0628
Trypanosoma brucei C-8 sterol isomerase, putative 0.0764 1 1
Echinococcus multilocularis rhodopsin orphan GPCR 0.007 0.0563 0.0628
Loa Loa (eye worm) hypothetical protein 0.0147 0.1622 0.1122
Echinococcus granulosus dro:myosuppressin receptor 0.007 0.0563 0.0628
Loa Loa (eye worm) norepinephrine transporter 0.0147 0.1622 0.1122
Echinococcus granulosus neuropeptide Y receptor 0.007 0.0563 0.0628
Echinococcus granulosus G protein coupled receptor 139 0.007 0.0563 0.0628
Echinococcus multilocularis neuropeptide receptor 0.007 0.0563 0.0628
Echinococcus multilocularis neuropeptide FF receptor 2 0.007 0.0563 0.0628
Echinococcus granulosus rhodopsin orphan GPCR 0.007 0.0563 0.0628
Loa Loa (eye worm) hypothetical protein 0.0147 0.1622 0.1122
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor 0.007 0.0563 0.0048
Echinococcus granulosus g protein coupled receptor 0.007 0.0563 0.0628
Echinococcus multilocularis serotonin transporter 0.0147 0.1622 0.1809
Echinococcus multilocularis g protein coupled receptor 0.007 0.0563 0.0628
Echinococcus multilocularis neuropeptide receptor A26 0.007 0.0563 0.0628
Schistosoma mansoni neuropeptide f receptor 76f 0.007 0.0563 0.0048
Echinococcus multilocularis rhodopsin orphan GPCR 0.007 0.0563 0.0628
Echinococcus multilocularis rhodopsin orphan GPCR 0.007 0.0563 0.0628
Echinococcus multilocularis G protein coupled 5 hydroxytryptamine receptor 0.007 0.0563 0.0628
Loa Loa (eye worm) hypothetical protein 0.0688 0.8966 0.8905
Echinococcus granulosus tachykinin peptides receptor 99D 0.007 0.0563 0.0628
Schistosoma mansoni amine GPCR 0.007 0.0563 0.0048
Echinococcus granulosus peptide allatostatin:somatostatin 0.007 0.0563 0.0628
Schistosoma mansoni biogenic amine (dopamine) receptor 0.007 0.0563 0.0048
Schistosoma mansoni hypothetical protein 0.007 0.0563 0.0048
Schistosoma mansoni rhodopsin-like orphan GPCR 0.007 0.0563 0.0048
Echinococcus multilocularis allatostatin A receptor 0.007 0.0563 0.0628
Schistosoma mansoni alpha-1 adrenergic receptor 0.007 0.0563 0.0048
Echinococcus granulosus g protein coupled receptor 0.007 0.0563 0.0628
Echinococcus multilocularis pyroglutamylated rfamide peptide receptor 0.007 0.0563 0.0628
Echinococcus multilocularis neuropeptides capa receptor 0.007 0.0563 0.0628
Echinococcus granulosus rhodopsin orphan GPCR 0.007 0.0563 0.0628
Echinococcus granulosus thyrotropin releasing hormone receptor 0.007 0.0563 0.0628
Echinococcus multilocularis dro:myosuppressin receptor 0.007 0.0563 0.0628
Schistosoma mansoni biogenic amine receptor 0.007 0.0563 0.0048
Schistosoma mansoni rhodopsin-like orphan GPCR 0.007 0.0563 0.0048
Echinococcus multilocularis G protein coupled receptor 139 0.007 0.0563 0.0628
Echinococcus granulosus serotonin transporter 0.0147 0.1622 0.1809
Schistosoma mansoni neuropeptide receptor 0.007 0.0563 0.0048
Echinococcus multilocularis fmrfamide receptor 0.007 0.0563 0.0628
Echinococcus multilocularis growth hormone secretagogue receptor type 1 0.007 0.0563 0.0628
Echinococcus multilocularis sex peptide receptor 0.007 0.0563 0.0628
Echinococcus granulosus 7tm_1 domain containing protein 0.007 0.0563 0.0628
Echinococcus granulosus neuropeptide receptor A26 0.007 0.0563 0.0628
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0764 1 1
Treponema pallidum sodium- and chloride- dependent transporter 0.0147 0.1622 0.5
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor 0.007 0.0563 0.0048
Echinococcus granulosus rhodopsin orphan GPCR 0.007 0.0563 0.0628
Echinococcus multilocularis g protein linked acetylcholine receptor gar 2a 0.007 0.0563 0.0628
Echinococcus granulosus hypothetical protein 0.007 0.0563 0.0628
Echinococcus multilocularis serotonin receptor 0.0688 0.8966 1
Echinococcus granulosus neuropeptide receptor 0.007 0.0563 0.0628
Schistosoma mansoni amine GPCR 0.007 0.0563 0.0048
Echinococcus multilocularis neuropeptide Y receptor 0.007 0.0563 0.0628
Loa Loa (eye worm) hypothetical protein 0.0688 0.8966 0.8905
Schistosoma mansoni rhodopsin-like orphan GPCR 0.007 0.0563 0.0048
Schistosoma mansoni peptide (FMRFamide/neurokinin-3)-like receptor 0.007 0.0563 0.0048
Echinococcus granulosus pyroglutamylated rfamide peptide receptor 0.007 0.0563 0.0628
Echinococcus granulosus glutamate NMDA receptor subunit 0.0067 0.0523 0.0583
Loa Loa (eye worm) hypothetical protein 0.039 0.4924 0.4621
Leishmania major C-8 sterol isomerase-like protein 0.0764 1 1
Echinococcus multilocularis orexin receptor type 2 0.007 0.0563 0.0628
Echinococcus granulosus biogenic amine 5HT receptor 0.0688 0.8966 1
Loa Loa (eye worm) hypothetical protein 0.0764 1 1
Schistosoma mansoni adenoreceptor 0.007 0.0563 0.0048
Schistosoma mansoni ancient conserved domain protein 2 (cyclin m2) 0.007 0.0563 0.0048
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor 0.007 0.0563 0.0048
Schistosoma mansoni opsin-like receptor 0.007 0.0563 0.0048
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0147 0.1622 0.1302
Echinococcus multilocularis g protein linked acetylcholine receptor gar 2a 0.007 0.0563 0.0628
Echinococcus granulosus sex peptide receptor 0.007 0.0563 0.0628
Echinococcus granulosus g protein linked acetylcholine receptor gar 2a 0.007 0.0563 0.0628
Schistosoma mansoni histamine-responsive GPCR (AAF21638) 0.007 0.0563 0.0048
Onchocerca volvulus 0.0147 0.1622 0.3703
Schistosoma mansoni biogenic amine (5HT) receptor 0.0688 0.8966 1
Echinococcus granulosus serotonin receptor 0.007 0.0563 0.0628
Loa Loa (eye worm) serotonin transporter b 0.0147 0.1622 0.1122
Echinococcus granulosus neuropeptide s receptor 0.007 0.0563 0.0628
Schistosoma mansoni neuropeptide F-like receptor 0.007 0.0563 0.0048
Loa Loa (eye worm) solute carrier family 6 member 4 0.0147 0.1622 0.1122
Echinococcus granulosus neuropeptide FF receptor 2 0.007 0.0563 0.0628
Echinococcus multilocularis peptide (allatostatin:somatostatin) 0.007 0.0563 0.0628
Echinococcus granulosus fmrfamide receptor 0.007 0.0563 0.0628
Schistosoma mansoni myosin xvIII 0.007 0.0563 0.0048
Echinococcus granulosus neuropeptides capa receptor 0.007 0.0563 0.0628
Schistosoma mansoni rhodopsin-like orphan GPCR 0.007 0.0563 0.0048
Echinococcus granulosus neuropeptide Y receptor 0.007 0.0563 0.0628
Schistosoma mansoni rhodopsin-like orphan GPCR 0.007 0.0563 0.0048
Schistosoma mansoni hypothetical protein 0.007 0.0563 0.0048
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0067 0.0523 0.0583
Echinococcus multilocularis g protein coupled receptor 0.007 0.0563 0.0628
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0147 0.1622 0.1122
Echinococcus multilocularis neuropeptide s receptor 0.007 0.0563 0.0628
Echinococcus multilocularis rhodopsin orphan GPCR 0.007 0.0563 0.0628
Schistosoma mansoni biogenic amine (dopamine) receptor 0.007 0.0563 0.0048
Schistosoma mansoni amine GPCR 0.007 0.0563 0.0048
Schistosoma mansoni biogenic amine (dopamine) receptor 0.007 0.0563 0.0048
Echinococcus granulosus tm gpcr rhodopsin 0.0613 0.7954 0.8871
Echinococcus granulosus g protein coupled receptor 0.007 0.0563 0.0628
Schistosoma mansoni neuropeptide receptor 0.007 0.0563 0.0048
Echinococcus granulosus rhodopsin orphan GPCR 0.007 0.0563 0.0628
Echinococcus multilocularis biogenic amine (5HT) receptor 0.046 0.587 0.6547
Echinococcus granulosus rhodopsin orphan GPCR 0.007 0.0563 0.0628
Schistosoma mansoni neuropeptide receptor 0.007 0.0563 0.0048
Echinococcus multilocularis rhodopsin orphan GPCR 0.007 0.0563 0.0628
Schistosoma mansoni growth hormone secretagogue receptor 0.007 0.0563 0.0048
Schistosoma mansoni amine GPCR 0.007 0.0563 0.0048
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0613 0.7954 0.8871
Schistosoma mansoni thyrotropin-releasing hormone receptor 0.007 0.0563 0.0048
Echinococcus multilocularis g protein coupled receptor 0.007 0.0563 0.0628
Echinococcus multilocularis tachykinin peptides receptor 99D 0.007 0.0563 0.0628
Echinococcus multilocularis rhodopsin orphan GPCR 0.007 0.0563 0.0628
Schistosoma mansoni neuropeptide F-like receptor 0.007 0.0563 0.0048
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor 0.007 0.0563 0.0048
Schistosoma mansoni peptide (allatostatin)-like receptor 0.007 0.0563 0.0048
Schistosoma mansoni neuropeptide receptor 0.007 0.0563 0.0048
Echinococcus granulosus biogenic amine 5HT receptor 0.046 0.587 0.6547
Schistosoma mansoni sodium/chloride dependent transporter 0.0147 0.1622 0.1302
Echinococcus multilocularis neuropeptide Y receptor 0.007 0.0563 0.0628
Echinococcus multilocularis g-protein coupled receptor 0.007 0.0563 0.0628
Schistosoma mansoni histamine h1 receptor 0.007 0.0563 0.0048
Schistosoma mansoni opsin-like receptor 0.007 0.0563 0.0048
Echinococcus granulosus allatostatin A receptor 0.007 0.0563 0.0628
Echinococcus granulosus rhodopsin orphan GPCR 0.007 0.0563 0.0628
Echinococcus granulosus g protein linked acetylcholine receptor gar 2a 0.007 0.0563 0.0628
Echinococcus multilocularis G-protein coupled receptor, putative 0.007 0.0563 0.0628
Echinococcus multilocularis neuropeptide receptor 0.007 0.0563 0.0628
Echinococcus granulosus tm gpcr rhodopsin 0.007 0.0563 0.0628
Schistosoma mansoni biogenic amine receptor 0.007 0.0563 0.0048
Schistosoma mansoni biogenic amine receptor 0.007 0.0563 0.0048
Echinococcus granulosus somatostatin receptor 0.007 0.0563 0.0628
Echinococcus granulosus rhodopsin orphan GPCR 0.007 0.0563 0.0628
Schistosoma mansoni rhodopsin-like orphan GPCR 0.007 0.0563 0.0048
Echinococcus multilocularis thyrotropin releasing hormone receptor 0.007 0.0563 0.0628
Echinococcus granulosus tm gpcr rhodopsin 0.007 0.0563 0.0628
Schistosoma mansoni biogenic amine (5HT) receptor 0.046 0.587 0.6334
Loa Loa (eye worm) hypothetical protein 0.0147 0.1622 0.1122
Schistosoma mansoni rhodopsin-like orphan GPCR 0.007 0.0563 0.0048
Echinococcus multilocularis 7TM GPCR, rhodopsin 0.007 0.0563 0.0628
Echinococcus granulosus 7TM GPCR rhodopsin 0.007 0.0563 0.0628
Echinococcus multilocularis alpha 1A adrenergic receptor 0.007 0.0563 0.0628
Echinococcus granulosus G protein coupled 5 hydroxytryptamine receptor 0.007 0.0563 0.0628
Schistosoma mansoni rhodopsin-like orphan GPCR 0.007 0.0563 0.0048
Schistosoma mansoni opsin-like receptor 0.007 0.0563 0.0048
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.007 0.0563 0.0628
Echinococcus multilocularis rhodopsin orphan GPCR 0.007 0.0563 0.0628
Echinococcus multilocularis fmrfamide receptor 0.007 0.0563 0.0628
Echinococcus multilocularis neuropeptides capa receptor 0.007 0.0563 0.0628
Echinococcus granulosus growth hormone secretagogue receptor type 1 0.007 0.0563 0.0628
Schistosoma mansoni rhodopsin-like orphan GPCR 0.007 0.0563 0.0048
Echinococcus multilocularis serotonin receptor 0.0688 0.8966 1
Onchocerca volvulus 0.028 0.3423 1
Schistosoma mansoni peptide (allatostatin/somatostatin)-like receptor 0.007 0.0563 0.0048
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.007 0.0563 0.0628
Echinococcus granulosus neuropeptide receptor 0.007 0.0563 0.0628
Echinococcus granulosus g-protein coupled receptor 0.007 0.0563 0.0628
Schistosoma mansoni hypothetical protein 0.007 0.0563 0.0048
Schistosoma mansoni amine GPCR 0.007 0.0563 0.0048
Schistosoma mansoni hypothetical protein 0.007 0.0563 0.0048
Echinococcus multilocularis rhodopsin orphan GPCR 0.007 0.0563 0.0628
Echinococcus granulosus alpha 1A adrenergic receptor 0.007 0.0563 0.0628
Echinococcus multilocularis somatostatin receptor 0.007 0.0563 0.0628
Echinococcus granulosus orexin receptor type 2 0.007 0.0563 0.0628

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1100 nM Inhibition of IgG binding to soluble human FcRn after 5 hrs by competition ELISA ChEMBL. 20092334

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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