Detailed information for compound 1764403

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 2211.57 | Formula: C97H139N27O25S4
  • H donors: 28 H acceptors: 26 LogP: -7.2 Rotable bonds: 40
    Rule of 5 violations (Lipinski): 4
  • SMILES: NCCCC[C@H]1NC(=O)[C@@H](C)NC(=O)[C@H]2CCCN2C(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@H]2CSSC[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC1=O)CSSC[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H](Cc1[nH]cnc1)N)CCC(=O)N)CC(C)C)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](Cc1c[nH]c3c1cccc3)C(=O)N[C@@H](C(=O)N2)Cc1ccc(cc1)O)CC(=O)N)C(=O)O)CC(C)C)[C@@H](O)C
  • InChi: 1S/C97H139N27O25S4/c1-48(2)34-64-84(136)116-67(36-52-16-8-7-9-17-52)89(141)123-78(51(6)125)94(146)112-63(28-30-77(129)130)95(147)124-33-15-22-74(124)93(145)108-50(5)79(131)109-60(20-12-13-31-98)82(134)119-71-44-151-150-43-70(120-85(137)65(35-49(3)4)113-83(135)62(27-29-75(100)127)110-80(132)58(99)39-55-42-104-47-107-55)90(142)111-61(21-14-32-105-97(102)103)81(133)117-68(38-54-41-106-59-19-11-10-18-57(54)59)87(139)115-66(37-53-23-25-56(126)26-24-53)86(138)121-72(91(143)114-64)45-152-153-46-73(96(148)149)122-88(140)69(40-76(101)128)118-92(71)144/h7-11,16-19,23-26,41-42,47-51,58,60-74,78,106,125-126H,12-15,20-22,27-40,43-46,98-99H2,1-6H3,(H2,100,127)(H2,101,128)(H,104,107)(H,108,145)(H,109,131)(H,110,132)(H,111,142)(H,112,146)(H,113,135)(H,114,143)(H,115,139)(H,116,136)(H,117,133)(H,118,144)(H,119,134)(H,120,137)(H,121,138)(H,122,140)(H,123,141)(H,129,130)(H,148,149)(H4,102,103,105)/t50-,51+,58-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,78-/m1/s1
  • InChiKey: ZWHDSYOYJKSQRX-RHIJZEKDSA-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 MDM2 proto-oncogene, E3 ubiquitin protein ligase 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
Loa Loa (eye worm) hypothetical protein 0.0032 0.6279 0.6279
Onchocerca volvulus 0.0044 1 1
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0032 0.6279 0.6279
Brugia malayi Protein kinase domain containing protein 0.0044 1 1
Loa Loa (eye worm) variant SH3 domain-containing protein 0.0032 0.6279 0.6279
Loa Loa (eye worm) hypothetical protein 0.0032 0.6279 0.6279
Echinococcus granulosus hypothetical protein 0.0032 0.6279 0.6279
Brugia malayi hypothetical protein 0.0044 1 1
Brugia malayi RhoGAP domain containing protein 0.0032 0.6279 0.6279
Echinococcus multilocularis tyrosine protein kinase Blk 0.0044 1 1
Schistosoma mansoni hypothetical protein 0.0032 0.6279 0.6279
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0032 0.6279 0.6279
Echinococcus granulosus tyrosine protein kinase Src42A 0.0032 0.6279 0.6279
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0044 1 1
Schistosoma mansoni GTPase activating protein 0.0032 0.6279 0.6279
Loa Loa (eye worm) TK/FER protein kinase 0.0044 1 1
Schistosoma mansoni hypothetical protein 0.0032 0.6279 0.6279
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0032 0.6279 0.6279
Brugia malayi cytokine inducible SH2-containing protein 5 0.0032 0.6279 0.6279
Loa Loa (eye worm) SRC-1 0.0044 1 1
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.0044 1 1
Schistosoma mansoni vav2 0.0032 0.6279 0.6279
Schistosoma mansoni suppressor of cytokine signaling 0.0032 0.6279 0.6279
Schistosoma mansoni tensin-related 0.0032 0.6279 0.6279
Brugia malayi Sex muscle abnormal protein 5 0.0032 0.6279 0.6279
Brugia malayi Variant SH3 domain containing protein 0.0032 0.6279 0.6279
Echinococcus multilocularis tyrosine protein kinase Abl 0.0044 1 1
Chlamydia trachomatis DNA topoisomerase I 0.0013 0 0.5
Loa Loa (eye worm) TK/FER protein kinase 0.0044 1 1
Loa Loa (eye worm) cytokine inducible SH2-containing protein 5 0.0032 0.6279 0.6279
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0032 0.6279 0.6279
Onchocerca volvulus 0.0044 1 1
Schistosoma mansoni chimerin-related rho-gtpase-activating protein 0.0032 0.6279 0.6279
Brugia malayi protein-tyrosine kinase 0.0044 1 1
Brugia malayi Protein kinase domain containing protein 0.0044 1 1
Echinococcus granulosus tyrosine protein kinase Fyn 0.0044 1 1
Brugia malayi hypothetical protein 0.0032 0.6279 0.6279
Chlamydia trachomatis SWIB complex protein 0.0013 0 0.5
Onchocerca volvulus 0.0032 0.6279 0.6279
Onchocerca volvulus 0.0032 0.6279 0.6279
Echinococcus multilocularis tyrosine kinase 0.0044 1 1
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0032 0.6279 0.6279
Schistosoma mansoni tyrosine kinase 0.0044 1 1
Brugia malayi SH2 domain containing protein 0.0032 0.6279 0.6279
Onchocerca volvulus Suppressor of cytokine signaling 7 homolog 0.0032 0.6279 0.6279
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0044 1 1
Echinococcus multilocularis SH2 motif 0.0032 0.6279 0.6279
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0032 0.6279 0.6279
Echinococcus multilocularis phosphatidylinositol 3 kinase regulatory subunit 0.0032 0.6279 0.6279
Echinococcus granulosus SH2 motif 0.0032 0.6279 0.6279
Loa Loa (eye worm) hypothetical protein 0.0032 0.6279 0.6279
Brugia malayi SH2 domain containing protein 0.0032 0.6279 0.6279
Onchocerca volvulus 0.0032 0.6279 0.6279
Echinococcus multilocularis SH2 domain containing protein 7 0.0032 0.6279 0.6279
Brugia malayi Variant SH3 domain containing protein 0.0032 0.6279 0.6279
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0044 1 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.6279 0.6279
Echinococcus granulosus SH2 domain containing adapter protein F 0.0032 0.6279 0.6279
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0044 1 1
Onchocerca volvulus 0.0032 0.6279 0.6279
Loa Loa (eye worm) hypothetical protein 0.0032 0.6279 0.6279
Onchocerca volvulus 0.0032 0.6279 0.6279
Loa Loa (eye worm) hypothetical protein 0.0032 0.6279 0.6279
Schistosoma mansoni adapter molecule crk 0.0032 0.6279 0.6279
Echinococcus multilocularis 0.0032 0.6279 0.6279
Loa Loa (eye worm) TK/FER protein kinase 0.0044 1 1
Echinococcus granulosus c src tyrosine kinase 0.0044 1 1
Schistosoma mansoni tyrosine kinase 0.0044 1 1
Loa Loa (eye worm) TK/FER protein kinase 0.0044 1 1
Onchocerca volvulus 0.0044 1 1
Echinococcus granulosus suppressor of cytokine signaling 6 0.0032 0.6279 0.6279
Toxoplasma gondii DNA topoisomerase domain-containing protein 0.0013 0 0.5
Brugia malayi SH2 domain containing protein 0.0032 0.6279 0.6279
Echinococcus granulosus tyrosine protein kinase ABL1 0.0044 1 1
Loa Loa (eye worm) TK/FER protein kinase 0.0044 1 1
Loa Loa (eye worm) SH2 domain-containing protein 0.0032 0.6279 0.6279
Echinococcus granulosus signal transduction protein lnk realted 0.0032 0.6279 0.6279
Brugia malayi SH2 domain containing protein 0.0032 0.6279 0.6279
Echinococcus granulosus tensin 0.0032 0.6279 0.6279
Echinococcus multilocularis suppressor of cytokine signaling 7 0.0032 0.6279 0.6279
Brugia malayi SH2 domain containing protein 0.0032 0.6279 0.6279
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.0044 1 1
Loa Loa (eye worm) RhoGAP domain-containing protein 0.0032 0.6279 0.6279
Schistosoma mansoni SH2A 0.0032 0.6279 0.6279
Schistosoma mansoni signal transduction protein lnk-related 0.0032 0.6279 0.6279
Schistosoma mansoni protein tyrosine phosphatase n11 (shp2) 0.0032 0.6279 0.6279
Loa Loa (eye worm) sex muscle abnormal protein 5 0.0032 0.6279 0.6279
Brugia malayi SH2 domain containing protein 0.0044 1 1
Loa Loa (eye worm) TK/FER protein kinase 0.0044 1 1
Schistosoma mansoni proto-oncogene tyrosine-protein kinase abl1 0.0032 0.6279 0.6279
Brugia malayi Protein kinase domain containing protein 0.0044 1 1
Echinococcus granulosus suppressor of cytokine signaling 7 0.0032 0.6279 0.6279
Echinococcus granulosus tyrosine kinase 0.0044 1 1
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0032 0.6279 0.6279
Schistosoma mansoni tensin-related 0.0032 0.6279 0.6279
Echinococcus multilocularis SHC transforming protein 3 0.0032 0.6279 0.6279
Echinococcus granulosus tyrosine protein kinase Src42A 0.0044 1 1
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0044 1 1
Echinococcus granulosus growth factor receptor bound protein 2 0.0032 0.6279 0.6279
Loa Loa (eye worm) hypothetical protein 0.0032 0.6279 0.6279
Echinococcus multilocularis SH2 motif 0.0032 0.6279 0.6279
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0013 0 0.5
Onchocerca volvulus Suppressor of cytokine signaling at 36E homolog 0.0032 0.6279 0.6279
Schistosoma mansoni tyrosine kinase 0.0044 1 1
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0044 1 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.6279 0.6279
Onchocerca volvulus 0.0044 1 1
Loa Loa (eye worm) TK/FER protein kinase 0.0044 1 1
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.0044 1 1
Echinococcus multilocularis suppressor of cytokine signaling 7 0.0032 0.6279 0.6279
Loa Loa (eye worm) STAT protein 0.0032 0.6279 0.6279
Brugia malayi SH2 domain containing protein 0.0032 0.6279 0.6279
Loa Loa (eye worm) variant SH3 domain-containing protein 0.0032 0.6279 0.6279
Echinococcus granulosus tyrosine protein kinase shark 0.0044 1 1
Loa Loa (eye worm) TK/FER protein kinase 0.0044 1 1
Echinococcus multilocularis N chimaerin 0.0032 0.6279 0.6279
Trichomonas vaginalis conserved hypothetical protein 0.0013 0 0.5
Echinococcus granulosus tyrosine kinase 0.0044 1 1
Echinococcus granulosus tyrosine protein kinase Lyn 0.0044 1 1
Echinococcus granulosus SH2 domain containing protein 7 0.0032 0.6279 0.6279
Echinococcus granulosus tyrosine protein kinase Btk29A 0.0044 1 1
Echinococcus multilocularis growth factor receptor bound protein 2 0.0032 0.6279 0.6279
Echinococcus multilocularis c src tyrosine kinase 0.0044 1 1
Echinococcus multilocularis tensin 0.0032 0.6279 0.6279
Brugia malayi SRC-1 0.0044 1 1
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0044 1 1
Echinococcus granulosus phosphatidylinositol 3 kinase regulatory subunit 0.0032 0.6279 0.6279
Brugia malayi Tyrosine-protein kinase abl-1 0.0044 1 1
Echinococcus multilocularis suppressor of cytokine signaling 6 0.0032 0.6279 0.6279
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0044 1 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.6279 0.6279
Onchocerca volvulus 0.0032 0.6279 0.6279
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0013 0 0.5
Loa Loa (eye worm) SH2 domain-containing protein 0.0032 0.6279 0.6279
Loa Loa (eye worm) TK/FER protein kinase 0.0044 1 1
Plasmodium vivax hypothetical protein, conserved 0.0013 0 0.5
Echinococcus granulosus NCK adaptor protein 0.0032 0.6279 0.6279
Echinococcus granulosus tensin C1 domain containing phosphatase 0.0032 0.6279 0.6279
Echinococcus multilocularis tyrosine protein kinase ABL1 0.0044 1 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.6279 0.6279
Schistosoma mansoni chimerin-related rho-gtpase-activating protein 0.0032 0.6279 0.6279
Brugia malayi SH2 domain containing protein 0.0044 1 1
Echinococcus multilocularis guanine nucleotide exchange factor VAV2 0.0032 0.6279 0.6279
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0044 1 1
Brugia malayi Variant SH3 domain containing protein 0.0032 0.6279 0.6279
Entamoeba histolytica SH2-protein kinase domain containing protein 0.0044 1 1
Schistosoma mansoni tensin 0.0032 0.6279 0.6279
Brugia malayi tRNA modification GTPase TrmE family protein 0.0032 0.6279 0.6279
Schistosoma mansoni growth factor receptor-bound protein 0.0032 0.6279 0.6279
Brugia malayi STAT protein, DNA binding domain containing protein 0.0032 0.6279 0.6279
Echinococcus granulosus tyrosine protein kinase Srms 0.0044 1 1
Echinococcus granulosus tyrosine protein kinase Src64B 0.0044 1 1
Schistosoma mansoni suppressor of cytokine signaling 0.0032 0.6279 0.6279
Echinococcus granulosus SHC transforming protein 3 0.0032 0.6279 0.6279
Onchocerca volvulus 0.0044 1 1
Echinococcus granulosus N chimaerin 0.0032 0.6279 0.6279
Brugia malayi Protein kinase domain containing protein 0.0044 1 1
Echinococcus granulosus tyrosine protein kinase Blk 0.0044 1 1
Echinococcus multilocularis tyrosine protein kinase shark 0.0044 1 1
Echinococcus granulosus tyrosine protein kinase Fps85D 0.0044 1 1
Echinococcus granulosus tyrosine protein kinase Fyn 0.0044 1 1
Echinococcus multilocularis tyrosine protein kinase Fps85D 0.0044 1 1
Echinococcus granulosus guanine nucleotide exchange factor VAV2 0.0032 0.6279 0.6279
Echinococcus multilocularis signal transduction protein lnk realted 0.0032 0.6279 0.6279
Loa Loa (eye worm) hypothetical protein 0.0032 0.6279 0.6279
Echinococcus multilocularis tyrosine protein kinase Srms 0.0044 1 1
Brugia malayi SH2 domain containing protein 0.0032 0.6279 0.6279
Toxoplasma gondii SWIB/MDM2 domain-containing protein 0.0013 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0032 0.6279 0.6279
Echinococcus multilocularis tensin 0.0032 0.6279 0.6279
Loa Loa (eye worm) TK/ABL protein kinase 0.0044 1 1
Schistosoma mansoni growth factor receptor-bound protein 0.0032 0.6279 0.6279
Schistosoma mansoni tyrosine-protein kinase zap-70 0.0032 0.6279 0.6279
Echinococcus granulosus SH2 motif 0.0032 0.6279 0.6279
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0044 1 1
Echinococcus granulosus tyrosine protein kinase Fyn 0.0044 1 1
Schistosoma mansoni tyrosine kinase 0.0044 1 1
Echinococcus granulosus expressed conserved protein 0.0032 0.6279 0.6279
Schistosoma mansoni nck2/grb4 0.0032 0.6279 0.6279
Schistosoma mansoni tyrosine kinase 0.0044 1 1
Plasmodium vivax SWIB/MDM2 domain-containing protein, putative 0.0013 0 0.5
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0044 1 1
Loa Loa (eye worm) SH2 domain-containing protein 0.0032 0.6279 0.6279
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0044 1 1
Schistosoma mansoni tyrosine kinase 0.0044 1 1
Schistosoma mansoni tensin 0.0032 0.6279 0.6279
Loa Loa (eye worm) hypothetical protein 0.0044 1 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.6279 0.6279
Echinococcus multilocularis SH2 motif 0.0032 0.6279 0.6279
Loa Loa (eye worm) hypothetical protein 0.0032 0.6279 0.6279
Schistosoma mansoni tensin 0.0032 0.6279 0.6279
Loa Loa (eye worm) TK protein kinase 0.0044 1 1
Onchocerca volvulus 0.0044 1 1
Brugia malayi Variant SH3 domain containing protein 0.0032 0.6279 0.6279
Brugia malayi Tensin 0.0032 0.6279 0.6279
Echinococcus multilocularis SH2 domain containing adapter protein F 0.0032 0.6279 0.6279
Echinococcus multilocularis NCK adaptor protein 0.0032 0.6279 0.6279
Loa Loa (eye worm) hypothetical protein 0.0032 0.6279 0.6279
Loa Loa (eye worm) TK/FER protein kinase 0.0044 1 1
Schistosoma mansoni shc transforming protein 0.0032 0.6279 0.6279

Activities

Activity type Activity value Assay description Source Reference
Kd (binding) = 18.1 uM Binding affinity to MDM2 (25 to 109 amino acids) (unknown origin) after 30 mins by surface plasmon resosnance analysis ChEMBL. 23660015

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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