Detailed information for compound 991040

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1539.82 | Formula: C72H102N18O16S2
  • H donors: 17 H acceptors: 17 LogP: -1.35 Rotable bonds: 52
    Rule of 5 violations (Lipinski): 4
  • SMILES: SC[C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CN1CCCC[C@H](C1=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1[nH]cnc1)NC(=O)CNC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](C(S)(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)N)Cc1ccccc1)Cc1ccccc1)CC(C)C)Cc1ccc(cc1)O
  • InChi: 1S/C72H102N18O16S2/c1-40(2)30-49(61(96)85-53(33-44-23-25-46(92)26-24-44)69(104)90-29-15-22-55(90)65(100)86-54(38-107)70(105)106)81-57(94)37-89-28-13-12-21-48(68(89)103)82-62(97)50(31-42-16-8-6-9-17-42)84-63(98)52(34-45-35-76-39-79-45)80-56(93)36-78-66(101)58(41(3)91)87-67(102)59(72(4,5)108)88-64(99)51(32-43-18-10-7-11-19-43)83-60(95)47(73)20-14-27-77-71(74)75/h6-11,16-19,23-26,35,39-41,47-55,58-59,91-92,107-108H,12-15,20-22,27-34,36-38,73H2,1-5H3,(H,76,79)(H,78,101)(H,80,93)(H,81,94)(H,82,97)(H,83,95)(H,84,98)(H,85,96)(H,86,100)(H,87,102)(H,88,99)(H,105,106)(H4,74,75,77)/t41-,47+,48-,49+,50+,51+,52+,53+,54+,55+,58+,59+/m1/s1
  • InChiKey: WYKYRXRDTYKWKS-MDOMHRAVSA-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
Mycobacterium tuberculosis Conserved hypothetical protein 0.0025 0 0.5
Mycobacterium ulcerans hypothetical protein 0.0025 0 0.5
Treponema pallidum cyclic nucleotide binding protein 0.0025 0 0.5
Schistosoma mansoni hypothetical protein 0.037 0.5114 0.5114
Mycobacterium tuberculosis Probable glutamine-transport ATP-binding protein ABC transporter GlnQ 0.0025 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0041 0.0227 1
Loa Loa (eye worm) hypothetical protein 0.0038 0.0187 0.0798
Trichomonas vaginalis alpha-glucosidase, putative 0.0041 0.0227 0.0649
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0038 0.0187 0.0187
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0038 0.0187 0.0187
Trichomonas vaginalis sucrase-isomaltase, putative 0.0041 0.0227 0.0649
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0262 0.3502 1
Treponema pallidum catabolite gene activator (Crp) 0.0025 0 0.5
Mycobacterium ulcerans transmembrane transport protein 0.0025 0 0.5
Echinococcus multilocularis neutral alpha glucosidase AB 0.0041 0.0227 0.0227
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0038 0.0187 0.0798
Mycobacterium ulcerans hypothetical protein 0.0025 0 0.5
Echinococcus granulosus voltage gated potassium channel 0.0038 0.0187 0.0187
Echinococcus multilocularis voltage gated potassium channel 0.0038 0.0187 0.0187
Trichomonas vaginalis alpha-glucosidase, putative 0.0041 0.0227 0.0649
Plasmodium falciparum cGMP-dependent protein kinase 0.0025 0 0.5
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0038 0.0187 0.0187
Schistosoma mansoni microtubule-associated protein tau 0.07 1 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0041 0.0227 0.0649
Echinococcus multilocularis cyclic nucleotide gated cation channel alpha 3 0.0038 0.0187 0.0187
Mycobacterium tuberculosis Probable conserved transmembrane protein 0.0025 0 0.5
Echinococcus granulosus cyclic nucleotide gated cation channel alpha 3 0.0038 0.0187 0.0187
Schistosoma mansoni alpha glucosidase 0.0041 0.0227 0.0227
Schistosoma mansoni voltage-gated potassium channel 0.0038 0.0187 0.0187
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0041 0.0227 0.0649
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0041 0.0227 1
Schistosoma mansoni alpha-glucosidase 0.0157 0.196 0.196
Schistosoma mansoni alpha-glucosidase 0.0157 0.196 0.196
Brugia malayi Cyclic-nucleotide gated cation channel 0.0038 0.0187 0.0798
Schistosoma mansoni voltage-gated potassium channel 0.0038 0.0187 0.0187
Brugia malayi hypothetical protein 0.004 0.0224 0.096
Echinococcus granulosus Ion_trans_N domain containing protein 0.037 0.5114 0.5114
Onchocerca volvulus 0.0106 0.1194 1
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0183 0.2337 1
Echinococcus granulosus neutral alpha glucosidase AB 0.0041 0.0227 0.0227
Echinococcus multilocularis hypothetical protein 0.037 0.5114 0.5114
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0038 0.0187 0.0798
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0038 0.0187 0.0798
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0038 0.0187 0.0533
Trichomonas vaginalis alpha-glucosidase, putative 0.0041 0.0227 0.0649
Chlamydia trachomatis cAMP-dependent protein kinase regulatory subunit 0.0025 0 0.5
Echinococcus granulosus cyclic nucleotide gated cation channel 0.0038 0.0187 0.0187
Mycobacterium tuberculosis Conserved hypothetical protein 0.0025 0 0.5
Echinococcus granulosus hyperpolarization activated cyclic 0.0632 0.8991 0.8991
Plasmodium falciparum cAMP-dependent protein kinase regulatory subunit 0.0025 0 0.5
Brugia malayi Glycosyl hydrolases family 31 protein 0.0041 0.0227 0.0972
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.004 0.0224 0.0224
Schistosoma mansoni voltage-gated potassium channel 0.0038 0.0187 0.0187
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0038 0.0187 0.0187
Mycobacterium ulcerans hypothetical protein 0.0025 0 0.5
Brugia malayi Glycosyl hydrolases family 31 protein 0.0183 0.2337 1
Schistosoma mansoni hypothetical protein 0.004 0.0224 0.0224
Echinococcus granulosus potassium:sodium hyperpolarization activated 0.0632 0.8991 0.8991
Loa Loa (eye worm) cytochrome P450 family protein 0.0053 0.0412 0.1763
Mycobacterium ulcerans regulatory protein 0.0025 0 0.5
Treponema pallidum catabolite gene activator 0.0025 0 0.5
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0038 0.0187 0.0187
Echinococcus multilocularis hyperpolarization activated cyclic 0.0632 0.8991 0.8991
Trypanosoma cruzi hypothetical protein, conserved 0.0041 0.0227 1
Plasmodium vivax rap guanine nucleotide exchange factor, putative 0.0025 0 0.5
Giardia lamblia CAMP-dependent protein kinase regulatory chain 0.0025 0 0.5
Echinococcus multilocularis lysosomal alpha glucosidase 0.0183 0.2337 0.2337
Treponema pallidum cyclic nucleotide binding protein 0.0025 0 0.5
Echinococcus multilocularis lysosomal alpha glucosidase 0.0183 0.2337 0.2337
Schistosoma mansoni voltage-gated potassium channel 0.0038 0.0187 0.0187
Mycobacterium tuberculosis Conserved protein 0.0025 0 0.5
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0041 0.0227 0.0649
Schistosoma mansoni transcription factor LCR-F1 0.004 0.0224 0.0224
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0038 0.0187 0.0187
Schistosoma mansoni voltage-gated potassium channel 0.0038 0.0187 0.0187
Loa Loa (eye worm) cyclic-nucleotide gated cation channel 0.0038 0.0187 0.0798
Mycobacterium tuberculosis Probable transcriptional regulatory protein Cmr 0.0025 0 0.5
Leishmania major alpha glucosidase II subunit, putative 0.0041 0.0227 1
Brugia malayi Cytochrome P450 family protein 0.0053 0.0412 0.1763
Trypanosoma brucei glucosidase, putative 0.0041 0.0227 1
Plasmodium vivax CAMP-dependent protein kinase regulatory subunit, putative 0.0025 0 0.5
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0632 0.8991 0.8991
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0041 0.0227 1
Echinococcus granulosus cyclic nucleotide gated cation channel 0.0038 0.0187 0.0187
Trichomonas vaginalis maltase-glucoamylase, putative 0.0041 0.0227 0.0649
Mycobacterium tuberculosis Probable conserved transmembrane transport protein 0.0025 0 0.5
Echinococcus granulosus hyperpolarization activated cyclic 0.0632 0.8991 0.8991
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0041 0.0227 0.0972
Mycobacterium leprae Conserved hypothetical protein 0.0025 0 0.5
Trichomonas vaginalis alpha-glucosidase, putative 0.0041 0.0227 0.0649
Loa Loa (eye worm) cyclic-nucleotide gated cation channel 0.0038 0.0187 0.0798
Mycobacterium ulcerans transcriptional regulatory protein 0.0025 0 0.5
Mycobacterium ulcerans hypothetical protein 0.0025 0 0.5
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0249 0.3316 0.3316
Echinococcus multilocularis hyperpolarization activated cyclic 0.0632 0.8991 0.8991
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.004 0.0224 0.0224
Echinococcus granulosus lysosomal alpha glucosidase 0.0183 0.2337 0.2337
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0041 0.0227 1
Echinococcus multilocularis microtubule associated protein 2 0.07 1 1
Echinococcus multilocularis potassium:sodium hyperpolarization activated 0.0632 0.8991 0.8991
Echinococcus multilocularis cyclic nucleotide gated cation channel 0.0038 0.0187 0.0187
Loa Loa (eye worm) hypothetical protein 0.0038 0.0187 0.0798
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0632 0.8991 0.8991
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0038 0.0187 0.0187

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.64 uM Inhibition of human IgG binding to soluble human FcRn by ELISA ChEMBL. 18501614
Kd (binding) = 0.103 uM Binding affinity to human FcRn at pH 6 by surface plasmon resonance assay ChEMBL. 18501614

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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