Detailed information for compound 405512

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1137.25 | Formula: C45H68N16O15S2
  • H donors: 15 H acceptors: 14 LogP: -6.45 Rotable bonds: 19
    Rule of 5 violations (Lipinski): 4
  • SMILES: COc1ccc(cc1)C[C@@H]1NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](NC(=O)[C@@H](CSSC[C@@H](NC(=O)C(NC1=O)CCCNC(=O)N)C(=O)N)NC(=O)C)CC(=O)N)CC(=O)O
  • InChi: 1S/C45H68N16O15S2/c1-22(62)54-31-21-78-77-20-30(36(47)67)60-38(69)26(7-4-14-52-45(50)75)56-39(70)27(16-23-9-11-24(76-2)12-10-23)58-40(71)28(18-35(65)66)55-34(64)19-53-37(68)25(6-3-13-51-44(48)49)57-42(73)32-8-5-15-61(32)43(74)29(17-33(46)63)59-41(31)72/h9-12,25-32H,3-8,13-21H2,1-2H3,(H2,46,63)(H2,47,67)(H,53,68)(H,54,62)(H,55,64)(H,56,70)(H,57,73)(H,58,71)(H,59,72)(H,60,69)(H,65,66)(H4,48,49,51)(H3,50,52,75)/t25-,26?,27+,28-,29-,30-,31-,32+/m1/s1
  • InChiKey: NYBIVSZISCEEHW-XVVXMZCRSA-N  


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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 tyrosine kinase 0.0302 0.0781 0.0781
Brugia malayi SH2 domain containing protein 0.0189 0.0261 0.0049
Loa Loa (eye worm) TK/FER protein kinase 0.0302 0.0781 0.1592
Loa Loa (eye worm) hypothetical protein 0.0189 0.0261 0.0532
Schistosoma mansoni chimerin-related rho-gtpase-activating protein 0.0189 0.0261 0.0261
Onchocerca volvulus 0.0302 0.0781 1
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0302 0.0781 0.0781
Echinococcus multilocularis SH2 domain containing adapter protein F 0.0189 0.0261 0.0261
Schistosoma mansoni integrin alpha-ps 0.0144 0.0053 0.0053
Echinococcus multilocularis suppressor of cytokine signaling 7 0.0189 0.0261 0.0261
Echinococcus granulosus tyrosine protein kinase Fyn 0.0302 0.0781 0.0781
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0302 0.0781 0.0781
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0189 0.0261 0.0532
Loa Loa (eye worm) hypothetical protein 0.0189 0.0261 0.0532
Loa Loa (eye worm) hypothetical protein 0.0189 0.0261 0.0532
Loa Loa (eye worm) SH2 domain-containing protein 0.0189 0.0261 0.0532
Schistosoma mansoni tyrosine kinase 0.0302 0.0781 0.0781
Echinococcus multilocularis integrin alpha ps 0.0276 0.0663 0.0663
Schistosoma mansoni protein tyrosine phosphatase n11 (shp2) 0.0189 0.0261 0.0261
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0189 0.0261 0.0261
Echinococcus granulosus growth factor receptor bound protein 2 0.0189 0.0261 0.0261
Brugia malayi SH2 domain containing protein 0.0189 0.0261 0.0049
Schistosoma mansoni growth factor receptor-bound protein 0.0189 0.0261 0.0261
Entamoeba histolytica protein kinase, putative 0.0189 0.0263 0.0002
Echinococcus multilocularis tensin 0.0189 0.0261 0.0261
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.2299 1 0.5
Echinococcus multilocularis tyrosine protein kinase Fps85D 0.0302 0.0781 0.0781
Loa Loa (eye worm) variant SH3 domain-containing protein 0.0189 0.0261 0.0532
Echinococcus granulosus hypothetical protein 0.0189 0.0261 0.0261
Brugia malayi SRC-1 0.0302 0.0781 0.1163
Schistosoma mansoni tyrosine kinase 0.0302 0.0781 0.0781
Brugia malayi Tyrosine-protein kinase abl-1 0.0302 0.0781 0.1163
Echinococcus granulosus integrin alpha 3 0.0472 0.1567 0.1567
Echinococcus multilocularis N chimaerin 0.0189 0.0261 0.0261
Echinococcus multilocularis tyrosine protein kinase shark 0.0302 0.0781 0.0781
Schistosoma mansoni tyrosine kinase 0.0302 0.0781 0.0781
Loa Loa (eye worm) hypothetical protein 0.0302 0.0781 0.1592
Brugia malayi Variant SH3 domain containing protein 0.0189 0.0261 0.0049
Echinococcus granulosus NCK adaptor protein 0.0189 0.0261 0.0261
Echinococcus granulosus SH2 motif 0.0189 0.0261 0.0261
Echinococcus multilocularis integrin beta 2 0.0882 0.346 0.346
Echinococcus granulosus suppressor of cytokine signaling 7 0.0189 0.0261 0.0261
Brugia malayi SH2 domain containing protein 0.0189 0.0261 0.0049
Brugia malayi protein-tyrosine kinase 0.0302 0.0781 0.1163
Loa Loa (eye worm) hypothetical protein 0.0189 0.0261 0.0532
Loa Loa (eye worm) TK/FER protein kinase 0.0302 0.0781 0.1592
Echinococcus granulosus tyrosine protein kinase Src64B 0.0302 0.0781 0.0781
Echinococcus granulosus integrin beta 2 0.0882 0.346 0.346
Echinococcus granulosus tyrosine protein kinase Srms 0.0302 0.0781 0.0781
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0302 0.0781 0.0781
Schistosoma mansoni shc transforming protein 0.0189 0.0261 0.0261
Loa Loa (eye worm) hypothetical protein 0.0144 0.0053 0.0107
Entamoeba histolytica SH2-protein kinase domain containing protein 0.0302 0.0781 0.0534
Loa Loa (eye worm) SRC-1 0.0302 0.0781 0.1592
Loa Loa (eye worm) hypothetical protein 0.0189 0.0261 0.0532
Schistosoma mansoni integrin beta subunit 0.0698 0.2611 0.2611
Echinococcus granulosus N chimaerin 0.0189 0.0261 0.0261
Echinococcus multilocularis suppressor of cytokine signaling 6 0.0189 0.0261 0.0261
Loa Loa (eye worm) variant SH3 domain-containing protein 0.0189 0.0261 0.0532
Brugia malayi Protein kinase domain containing protein 0.0302 0.0781 0.1163
Echinococcus multilocularis integrin alpha 3 0.0472 0.1567 0.1567
Echinococcus granulosus SH2 motif 0.0189 0.0261 0.0261
Echinococcus granulosus SHC transforming protein 3 0.0189 0.0261 0.0261
Echinococcus multilocularis SH2 motif 0.0189 0.0261 0.0261
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0189 0.0261 0.0049
Loa Loa (eye worm) TK/FER protein kinase 0.0302 0.0781 0.1592
Schistosoma mansoni adapter molecule crk 0.0189 0.0261 0.0261
Loa Loa (eye worm) hypothetical protein 0.0189 0.0261 0.0532
Echinococcus multilocularis growth factor receptor bound protein 2 0.0189 0.0261 0.0261
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0189 0.0261 0.0261
Loa Loa (eye worm) integrin alpha pat-2 0.0816 0.3153 0.6425
Echinococcus granulosus tyrosine protein kinase Btk29A 0.0302 0.0781 0.0781
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.0302 0.0781 0.0781
Loa Loa (eye worm) STAT protein 0.0189 0.0261 0.0532
Echinococcus granulosus tyrosine protein kinase ABL1 0.0302 0.0781 0.0781
Brugia malayi cytokine inducible SH2-containing protein 5 0.0189 0.0261 0.0049
Loa Loa (eye worm) hypothetical protein 0.0189 0.0261 0.0532
Schistosoma mansoni proto-oncogene tyrosine-protein kinase abl1 0.0189 0.0261 0.0261
Loa Loa (eye worm) hypothetical protein 0.0332 0.0923 0.1881
Loa Loa (eye worm) hypothetical protein 0.0184 0.0238 0.0486
Loa Loa (eye worm) TK/ABL protein kinase 0.0302 0.0781 0.1592
Brugia malayi Tensin 0.0189 0.0261 0.0049
Schistosoma mansoni tensin-related 0.0189 0.0261 0.0261
Brugia malayi SH2 domain containing protein 0.0189 0.0261 0.0049
Echinococcus granulosus tyrosine kinase 0.0302 0.0781 0.0781
Echinococcus multilocularis SHC transforming protein 3 0.0189 0.0261 0.0261
Brugia malayi Protein kinase domain containing protein 0.0302 0.0781 0.1163
Echinococcus granulosus suppressor of cytokine signaling 6 0.0189 0.0261 0.0261
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0302 0.0781 0.0781
Echinococcus granulosus SH2 domain containing adapter protein F 0.0189 0.0261 0.0261
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0189 0.0261 0.0261
Echinococcus multilocularis signal transduction protein lnk realted 0.0189 0.0261 0.0261
Brugia malayi Protein kinase domain containing protein 0.0302 0.0781 0.1163
Brugia malayi Protein kinase domain containing protein 0.0302 0.0781 0.1163
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.2299 1 0.5
Schistosoma mansoni chimerin-related rho-gtpase-activating protein 0.0189 0.0261 0.0261
Echinococcus granulosus c src tyrosine kinase 0.0302 0.0781 0.0781
Brugia malayi Integrin beta pat-3 precursor 0.1196 0.4908 1
Echinococcus multilocularis NCK adaptor protein 0.0189 0.0261 0.0261
Entamoeba histolytica hypothetical protein, conserved 0.2299 1 1
Echinococcus granulosus tensin C1 domain containing phosphatase 0.0189 0.0261 0.0261
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0189 0.0261 0.0261
Brugia malayi hypothetical protein 0.0189 0.0261 0.0049
Loa Loa (eye worm) hypothetical protein 0.0189 0.0261 0.0532
Schistosoma mansoni vav2 0.0189 0.0261 0.0261
Schistosoma mansoni tyrosine kinase 0.0302 0.0781 0.0781
Echinococcus multilocularis tyrosine protein kinase ABL1 0.0302 0.0781 0.0781
Echinococcus multilocularis tyrosine protein kinase Srms 0.0302 0.0781 0.0781
Schistosoma mansoni integrin alpha 0.0616 0.223 0.223
Entamoeba histolytica SH2-protein kinase domain containing protein 0.0189 0.0263 0.0002
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0302 0.0781 0.0781
Brugia malayi Variant SH3 domain containing protein 0.0189 0.0261 0.0049
Loa Loa (eye worm) SH2 domain-containing protein 0.0189 0.0261 0.0532
Brugia malayi tRNA modification GTPase TrmE family protein 0.0189 0.0261 0.0049
Echinococcus multilocularis integrin alpha ps 0.0276 0.0663 0.0663
Echinococcus granulosus SH2 domain containing protein 7 0.0189 0.0261 0.0261
Brugia malayi Integrin alpha pat-2 precursor 0.0616 0.223 0.4266
Loa Loa (eye worm) TK/FER protein kinase 0.0302 0.0781 0.1592
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.2299 1 0.5
Schistosoma mansoni tensin 0.0189 0.0261 0.0261
Loa Loa (eye worm) kelch domain-containing protein family protein 0.0184 0.0238 0.0486
Echinococcus multilocularis tensin 0.0189 0.0261 0.0261
Schistosoma mansoni nck2/grb4 0.0189 0.0261 0.0261
Loa Loa (eye worm) hypothetical protein 0.0189 0.0261 0.0532
Loa Loa (eye worm) hypothetical protein 0.034 0.0957 0.1949
Onchocerca volvulus 0.0302 0.0781 1
Loa Loa (eye worm) hypothetical protein 0.0189 0.0261 0.0532
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0302 0.0781 0.0781
Schistosoma mansoni tensin-related 0.0189 0.0261 0.0261
Schistosoma mansoni GTPase activating protein 0.0189 0.0261 0.0261
Schistosoma mansoni signal transduction protein lnk-related 0.0189 0.0261 0.0261
Loa Loa (eye worm) hypothetical protein 0.0189 0.0261 0.0532
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.2299 1 0.5
Echinococcus multilocularis SH2 motif 0.0189 0.0261 0.0261
Echinococcus granulosus tyrosine protein kinase Lyn 0.0302 0.0783 0.0783
Loa Loa (eye worm) TK/FER protein kinase 0.0302 0.0781 0.1592
Loa Loa (eye worm) hypothetical protein 0.0189 0.0261 0.0532
Brugia malayi Integrin alpha cytoplasmic region family protein 0.0332 0.0923 0.1466
Onchocerca volvulus 0.0302 0.0781 1
Loa Loa (eye worm) hypothetical protein 0.0189 0.0261 0.0532
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0302 0.0781 0.0781
Echinococcus granulosus tyrosine kinase 0.0302 0.0781 0.0781
Loa Loa (eye worm) TK/FER protein kinase 0.0302 0.0781 0.1592
Loa Loa (eye worm) hypothetical protein 0.0189 0.0261 0.0532
Schistosoma mansoni growth factor receptor-bound protein 0.0189 0.0261 0.0261
Echinococcus multilocularis 0.0189 0.0261 0.0261
Echinococcus multilocularis tyrosine kinase 0.0302 0.0781 0.0781
Echinococcus granulosus tensin 0.0189 0.0261 0.0261
Echinococcus granulosus tyrosine protein kinase Src42A 0.0189 0.0261 0.0261
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.2299 1 0.5
Loa Loa (eye worm) TK/FER protein kinase 0.0302 0.0781 0.1592
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0189 0.0261 0.0261
Loa Loa (eye worm) TK/FER protein kinase 0.0302 0.0781 0.1592
Schistosoma mansoni tyrosine-protein kinase zap-70 0.0189 0.0261 0.0261
Schistosoma mansoni hypothetical protein 0.0189 0.0261 0.0261
Echinococcus granulosus tyrosine protein kinase Blk 0.0302 0.0781 0.0781
Onchocerca volvulus 0.0302 0.0781 1
Brugia malayi SH2 domain containing protein 0.0302 0.0781 0.1163
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0302 0.0781 0.0781
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.2299 1 0.5
Loa Loa (eye worm) cytokine inducible SH2-containing protein 5 0.0189 0.0261 0.0532
Echinococcus multilocularis tyrosine protein kinase Abl 0.0302 0.0781 0.0781
Loa Loa (eye worm) sex muscle abnormal protein 5 0.0189 0.0261 0.0532
Echinococcus granulosus tyrosine protein kinase Fps85D 0.0302 0.0781 0.0781
Echinococcus granulosus integrin alpha ps 0.0276 0.0663 0.0663
Echinococcus multilocularis SH2 domain containing protein 7 0.0189 0.0261 0.0261
Loa Loa (eye worm) TK/FER protein kinase 0.0302 0.0781 0.1592
Schistosoma mansoni SH2A 0.0189 0.0261 0.0261
Giardia lamblia Rrm3p helicase 0.2299 1 0.5
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.2299 1 1
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0302 0.0781 0.0781
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.2299 1 0.5
Brugia malayi SH2 domain containing protein 0.0189 0.0261 0.0049
Schistosoma mansoni integrin alpha-ps 0.0276 0.0663 0.0663
Loa Loa (eye worm) integrin beta-2 0.1196 0.4908 1
Loa Loa (eye worm) RhoGAP domain-containing protein 0.0189 0.0261 0.0532
Loa Loa (eye worm) SH2 domain-containing protein 0.0189 0.0261 0.0532
Echinococcus multilocularis phosphatidylinositol 3 kinase regulatory subunit 0.0189 0.0261 0.0261
Onchocerca volvulus 0.0302 0.0781 1
Echinococcus multilocularis tyrosine protein kinase Blk 0.0302 0.0781 0.0781
Schistosoma mansoni tensin 0.0189 0.0261 0.0261
Brugia malayi SH2 domain containing protein 0.0189 0.0261 0.0049
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.0302 0.0781 0.0781
Schistosoma mansoni tensin 0.0189 0.0261 0.0261
Brugia malayi Variant SH3 domain containing protein 0.0189 0.0261 0.0049
Echinococcus multilocularis guanine nucleotide exchange factor VAV2 0.0189 0.0261 0.0261
Loa Loa (eye worm) hypothetical protein 0.0189 0.0261 0.0532
Schistosoma mansoni suppressor of cytokine signaling 0.0189 0.0261 0.0261
Brugia malayi RhoGAP domain containing protein 0.0189 0.0261 0.0049
Loa Loa (eye worm) TK protein kinase 0.0302 0.0781 0.1592
Echinococcus multilocularis c src tyrosine kinase 0.0302 0.0781 0.0781
Brugia malayi STAT protein, DNA binding domain containing protein 0.0189 0.0261 0.0049
Echinococcus multilocularis suppressor of cytokine signaling 7 0.0189 0.0261 0.0261
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.0302 0.0781 0.0781
Brugia malayi Protein kinase domain containing protein 0.0302 0.0781 0.1163
Brugia malayi SH2 domain containing protein 0.0302 0.0781 0.1163
Brugia malayi hypothetical protein 0.0302 0.0781 0.1163
Echinococcus granulosus tyrosine protein kinase Fyn 0.0302 0.0781 0.0781
Trichomonas vaginalis conserved hypothetical protein 0.2299 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0483 0.162 0.3301
Echinococcus granulosus tyrosine protein kinase Src42A 0.0302 0.0781 0.0781
Schistosoma mansoni hypothetical protein 0.2299 1 1
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0302 0.0781 0.0781
Echinococcus granulosus tyrosine protein kinase Fyn 0.0302 0.0781 0.0781
Echinococcus granulosus guanine nucleotide exchange factor VAV2 0.0189 0.0261 0.0261
Onchocerca volvulus 0.0302 0.0781 1
Brugia malayi SH2 domain containing protein 0.0189 0.0261 0.0049
Echinococcus granulosus signal transduction protein lnk realted 0.0189 0.0261 0.0261
Schistosoma mansoni suppressor of cytokine signaling 0.0189 0.0261 0.0261
Schistosoma mansoni hypothetical protein 0.0189 0.0261 0.0261
Echinococcus granulosus expressed conserved protein 0.0189 0.0261 0.0261
Loa Loa (eye worm) TK/FER protein kinase 0.0302 0.0781 0.1592
Brugia malayi Sex muscle abnormal protein 5 0.0189 0.0261 0.0049
Echinococcus multilocularis SH2 motif 0.0189 0.0261 0.0261
Entamoeba histolytica DNA repair and recombination protein, putative 0.2299 1 1
Echinococcus granulosus phosphatidylinositol 3 kinase regulatory subunit 0.0189 0.0261 0.0261
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0302 0.0781 0.0781
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0302 0.0781 0.0781
Schistosoma mansoni tyrosine kinase 0.0302 0.0781 0.0781
Echinococcus granulosus tyrosine protein kinase shark 0.0302 0.0781 0.0781
Brugia malayi Variant SH3 domain containing protein 0.0189 0.0261 0.0049

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.352 uM Binding affinity against integrin alpha 2b-beta 3 in enzyme linked immunosorbent assay (ELISA) ChEMBL. 7507165
IC50 (binding) = 0.44 uM Binding affinity against integrin alpha5-beta1 in enzyme linked immunosorbent assay (ELISA) ChEMBL. 7507165
IC50 (binding) = 3.46 uM Binding affinity against integrin alpha V-beta5 in enzyme linked immunosorbent assay (ELISA) ChEMBL. 7507165
IC50 (functional) = 7.3 uM Inhibition of 10 uM ADP induced platelet aggregation in human platelet rich citrated plasma (PRP) ChEMBL. 7507165

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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