Detailed information for compound 1880043

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1769.86 | Formula: C81H112N18O27
  • H donors: 24 H acceptors: 27 LogP: -3.07 Rotable bonds: 69
    Rule of 5 violations (Lipinski): 4
  • SMILES: OC[C@@H](C(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)CC(=O)O)Cc1ccccc1)C)CC(=O)O)CC(=O)N)CC(C)C)CCC(=O)O)CCC(=O)O)Cc1ccccc1)C)CC(C)C)C
  • InChi: 1S/C81H112N18O27/c1-38(2)28-52(73(118)85-41(6)70(115)98-60(37-100)67(83)112)91-68(113)40(5)86-74(119)54(30-45-18-12-10-13-19-45)94-76(121)56(32-47-36-84-49-23-17-16-22-48(47)49)96-72(117)51(25-27-63(106)107)89-71(116)50(24-26-62(104)105)90-75(120)53(29-39(3)4)93-77(122)57(33-61(82)103)97-79(124)59(35-65(110)111)92-69(114)42(7)87-81(126)66(43(8)101)99-80(125)55(31-46-20-14-11-15-21-46)95-78(123)58(34-64(108)109)88-44(9)102/h10-23,36,38-43,50-60,66,84,100-101H,24-35,37H2,1-9H3,(H2,82,103)(H2,83,112)(H,85,118)(H,86,119)(H,87,126)(H,88,102)(H,89,116)(H,90,120)(H,91,113)(H,92,114)(H,93,122)(H,94,121)(H,95,123)(H,96,117)(H,97,124)(H,98,115)(H,99,125)(H,104,105)(H,106,107)(H,108,109)(H,110,111)/t40-,41-,42-,43+,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,66-/m0/s1
  • InChiKey: KQKQBZLWTVYUOW-DNVLKPTDSA-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 replication protein A1, 70kDa Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans similar to single-stranded DNA binding protein involved in DNA-damage repair Get druggable targets OG5_127539 All targets in OG5_127539
Cryptosporidium parvum Rf-A (OB fold protein) Get druggable targets OG5_127539 All targets in OG5_127539
Echinococcus multilocularis replication protein A 70 kDa DNA binding Get druggable targets OG5_127539 All targets in OG5_127539
Brugia malayi replication factor A 73 kDa subunit Get druggable targets OG5_127539 All targets in OG5_127539
Leishmania major replication factor A, 51kDa subunit, putative Get druggable targets OG5_127539 All targets in OG5_127539
Entamoeba histolytica replication factor A protein 1, putative Get druggable targets OG5_127539 All targets in OG5_127539
Loa Loa (eye worm) replication factor A 73 kDa subunit Get druggable targets OG5_127539 All targets in OG5_127539
Trichomonas vaginalis replication factor A 1, rfa1, putative Get druggable targets OG5_127539 All targets in OG5_127539
Neospora caninum hypothetical protein Get druggable targets OG5_127539 All targets in OG5_127539
Cryptosporidium hominis replication protein A 70kDa Get druggable targets OG5_127539 All targets in OG5_127539
Plasmodium falciparum replication protein A1, large subunit Get druggable targets OG5_127539 All targets in OG5_127539
Leishmania donovani Replication factor A protein 1 Get druggable targets OG5_127539 All targets in OG5_127539
Schistosoma japonicum ko:K07466 replication factor A1, putative Get druggable targets OG5_127539 All targets in OG5_127539
Trypanosoma brucei Replication factor A protein 1 Get druggable targets OG5_127539 All targets in OG5_127539
Babesia bovis replication factor-a protein 1 (rpa1) family protein Get druggable targets OG5_127539 All targets in OG5_127539
Plasmodium vivax replication protein A1, large subunit, putative Get druggable targets OG5_127539 All targets in OG5_127539
Plasmodium yoelii putative replication A protein Get druggable targets OG5_127539 All targets in OG5_127539
Trichomonas vaginalis replication factor A 1, rfa1, putative Get druggable targets OG5_127539 All targets in OG5_127539
Candida albicans similar to single-stranded DNA binding protein involved in DNA-damage repair Get druggable targets OG5_127539 All targets in OG5_127539
Schistosoma mansoni replication factor A 1 rfa1 Get druggable targets OG5_127539 All targets in OG5_127539
Plasmodium knowlesi replication protein A1, large subunit, putative Get druggable targets OG5_127539 All targets in OG5_127539
Trichomonas vaginalis replication factor A 1, rfa1, putative Get druggable targets OG5_127539 All targets in OG5_127539
Trichomonas vaginalis replication factor A 1, rfa1, putative Get druggable targets OG5_127539 All targets in OG5_127539
Leishmania braziliensis replication factor A, 51kDa subunit, putative Get druggable targets OG5_127539 All targets in OG5_127539
Plasmodium berghei replication protein A1, large subunit, putative Get druggable targets OG5_127539 All targets in OG5_127539
Theileria parva replication factor A protein, putative Get druggable targets OG5_127539 All targets in OG5_127539
Echinococcus granulosus replication protein A 70 kDa DNA binding Get druggable targets OG5_127539 All targets in OG5_127539
Onchocerca volvulus Putative replication factor A 73 kDa subunit Get druggable targets OG5_127539 All targets in OG5_127539
Trypanosoma brucei gambiense replication factor A, 51kDa subunit, putative Get druggable targets OG5_127539 All targets in OG5_127539
Leishmania mexicana replication factor A, 51kDa subunit, putative Get druggable targets OG5_127539 All targets in OG5_127539
Toxoplasma gondii replication factor-a protein 1 (rpa1) subfamily protein Get druggable targets OG5_127539 All targets in OG5_127539
Leishmania infantum replication factor A, 51kDa subunit, putative Get druggable targets OG5_127539 All targets in OG5_127539
Trypanosoma congolense Replication factor A protein 1 Get druggable targets OG5_127539 All targets in OG5_127539
Trypanosoma cruzi Replication factor A protein 1 Get druggable targets OG5_127539 All targets in OG5_127539
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 0.0223 0.9006 0.8888
Leishmania major hypothetical protein, conserved 0.0223 0.9006 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0048 0.1295 0.0264
Schistosoma mansoni cercarial elastase (S01 family) 0.0048 0.1295 0.0264
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0048 0.1295 0.0264
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0048 0.1295 0.0264
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0048 0.1295 0.0264
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0048 0.1295 0.0264
Schistosoma mansoni cercarial elastase (S01 family) 0.0048 0.1295 0.0264
Onchocerca volvulus 0.0198 0.7906 0.7708
Echinococcus multilocularis tissue type plasminogen activator 0.0223 0.9006 1
Schistosoma mansoni hypothetical protein 0.0048 0.1295 0.0264
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0048 0.1295 0.0264
Loa Loa (eye worm) hypothetical protein 0.0048 0.1295 0.0264
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0246 1 1
Loa Loa (eye worm) hypothetical protein 0.0048 0.1295 0.0264
Echinococcus granulosus Mastin 0.0048 0.1295 0.0297
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0048 0.1295 0.0264
Onchocerca volvulus 0.0048 0.1295 0.0472
Loa Loa (eye worm) hypothetical protein 0.0048 0.1295 0.0264
Echinococcus granulosus glycoprotein Antigen 5 0.0048 0.1295 0.0297
Onchocerca volvulus 0.0048 0.1295 0.0472
Schistosoma mansoni cercarial elastase (S01 family) 0.0048 0.1295 0.0264
Brugia malayi Chymotrypsin-like protease CTRL-1 precursor 0.0048 0.1295 0.0264
Onchocerca volvulus 0.0048 0.1295 0.0472
Schistosoma mansoni cercarial elastase (S01 family) 0.0048 0.1295 0.0264
Schistosoma mansoni cercarial elastase (S01 family) 0.0048 0.1295 0.0264
Trichomonas vaginalis replication factor A 1, rfa1, putative 0.0042 0.1059 1
Echinococcus multilocularis subfamily S1A unassigned peptidase (S01 family) 0.0048 0.1295 0.0297
Trypanosoma cruzi hypothetical protein, conserved 0.0223 0.9006 1
Loa Loa (eye worm) trypsin family protein 0.0048 0.1295 0.0264
Plasmodium falciparum cysteine repeat modular protein 1 0.0223 0.9006 1
Echinococcus multilocularis Mastin 0.0048 0.1295 0.0297
Echinococcus granulosus transmembrane protease serine 3 0.0048 0.1295 0.0297
Schistosoma mansoni cercarial elastase (S01 family) 0.0048 0.1295 0.0264
Loa Loa (eye worm) hypothetical protein 0.0246 1 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0048 0.1295 0.0264
Schistosoma mansoni hypothetical protein 0.0223 0.9006 0.8888
Loa Loa (eye worm) hypothetical protein 0.0246 1 1
Trypanosoma brucei Replication factor A protein 1 0.002 0.0092 0.5
Brugia malayi Trypsin-like protease protein 5 0.0048 0.1295 0.0264
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0223 0.9006 1
Brugia malayi Protein kinase domain containing protein 0.0223 0.9006 0.8888
Onchocerca volvulus 0.0048 0.1295 0.0472
Echinococcus granulosus tissue type plasminogen activator 0.0223 0.9006 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0246 1 1
Echinococcus multilocularis transmembrane protease serine 3 0.0048 0.1295 0.0297
Schistosoma mansoni cercarial elastase (S01 family) 0.0048 0.1295 0.0264
Mycobacterium ulcerans hypothetical protein 0.0048 0.1295 0.5
Schistosoma mansoni hypothetical protein 0.0048 0.1295 0.0264
Echinococcus multilocularis glycoprotein Antigen 5 0.0048 0.1295 0.0297
Trichomonas vaginalis replication factor A 1, rfa1, putative 0.0042 0.1059 1
Echinococcus granulosus subfamily S1A unassigned peptidase S01 family 0.0048 0.1295 0.0297
Schistosoma mansoni cercarial elastase (S01 family) 0.0048 0.1295 0.0264
Onchocerca volvulus 0.0246 1 1
Loa Loa (eye worm) hypothetical protein 0.0048 0.1295 0.0264
Echinococcus multilocularis Peptidase S1 S6, chymotrypsin Hap 0.0048 0.1295 0.0297
Echinococcus granulosus Peptidase S1 S6 chymotrypsin Hap 0.0048 0.1295 0.0297
Entamoeba histolytica replication factor A protein 1, putative 0.0018 0 0.5
Echinococcus granulosus enteropeptidase 0.0048 0.1295 0.0297
Brugia malayi hypothetical protein 0.0048 0.1295 0.0264
Onchocerca volvulus 0.0048 0.1295 0.0472
Toxoplasma gondii kringle domain-containing protein 0.0223 0.9006 1
Onchocerca volvulus 0.0223 0.9006 0.8911
Loa Loa (eye worm) hypothetical protein 0.0048 0.1295 0.0264
Loa Loa (eye worm) TK/ROR protein kinase 0.0223 0.9006 0.8888
Brugia malayi Trypsin family protein 0.0048 0.1295 0.0264
Brugia malayi Kringle domain containing protein 0.0223 0.9006 0.8888
Brugia malayi Trypsin family protein 0.0048 0.1295 0.0264
Echinococcus multilocularis enteropeptidase 0.0048 0.1295 0.0297
Brugia malayi Trypsin family protein 0.0048 0.1295 0.0264
Trichomonas vaginalis replication factor A 1, rfa1, putative 0.004 0.0967 0.9053
Schistosoma mansoni cercarial elastase (S01 family) 0.0048 0.1295 0.0264

Activities

Activity type Activity value Assay description Source Reference
Kd (binding) = 6.9 uM Binding affinity to recombinant human RPA70 N-terminal domain (1 to 120 amino acids) expressed in Escherichia coli BL21-DE3 by fluorescence polarization anisotropy assay ChEMBL. 24491171

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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