Detailed information for compound 208813

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 742.864 | Formula: C32H58N10O10
  • H donors: 11 H acceptors: 10 LogP: -4.3 Rotable bonds: 30
    Rule of 5 violations (Lipinski): 3
  • SMILES: NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C)C)C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)C)C)C
  • InChi: 1S/C32H58N10O10/c1-14(2)23(32(51)52)42-30(49)21(9)39-27(46)18(6)36-26(45)17(5)37-28(47)19(7)40-31(50)22(12-10-11-13-33)41-29(48)20(8)38-25(44)16(4)35-24(43)15(3)34/h14-23H,10-13,33-34H2,1-9H3,(H,35,43)(H,36,45)(H,37,47)(H,38,44)(H,39,46)(H,40,50)(H,41,48)(H,42,49)(H,51,52)/t15-,16-,17-,18-,19-,20-,21-,22-,23-/m0/s1
  • InChiKey: IIAYPBIIKSIALP-NQBGTIOHSA-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 major histocompatibility complex, class I, A 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 farnesyl pyrophosphate synthase 0.2097 1 1
Echinococcus granulosus TGF beta signal transducer SmadC 0.0026 0.0033 0.0022
Trypanosoma cruzi farnesyl pyrophosphate synthase, putative 0.2097 1 1
Schistosoma mansoni glutathione synthetase 0.0715 0.3347 0.334
Schistosoma mansoni smad 0.0026 0.0033 0.0022
Trypanosoma cruzi farnesyl pyrophosphate synthase 0.2097 1 1
Echinococcus granulosus intermediate filament protein 0.0088 0.0331 0.0321
Echinococcus granulosus mothers against decapentaplegic 5 0.0026 0.0033 0.0022
Trypanosoma cruzi cysteine peptidase, putative 0.0067 0.0228 0.01
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0066 0.0223 0.0213
Loa Loa (eye worm) hypothetical protein 0.0037 0.0085 0.0085
Trypanosoma cruzi polyprenyl synthase, putative 0.0959 0.4523 0.4452
Trypanosoma cruzi solanesyl-diphosphate synthase, putative 0.1059 0.5002 0.4937
Treponema pallidum octaprenyl-diphosphate synthase 0.0959 0.4523 0.5
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0156 0.0657 0.0535
Loa Loa (eye worm) hypothetical protein 0.0088 0.0331 0.0331
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.004 0.0097 0.0087
Schistosoma mansoni hypothetical protein 0.0023 0.0016 0.0006
Brugia malayi Bromodomain containing protein 0.0042 0.011 0.0077
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.0082 0.0072
Schistosoma mansoni microtubule-associated protein tau 0.0757 0.3548 0.3542
Brugia malayi hypothetical protein 0.0036 0.0082 0.0049
Mycobacterium leprae PROBABLE POLYPRENYL-DIPHOSPHATE SYNTHASE GRCC1 (POLYPRENYL PYROPHOSPHATE SYNTHETASE) 0.1059 0.5002 0.5
Brugia malayi Intermediate filament tail domain containing protein 0.0088 0.0331 0.03
Echinococcus multilocularis musashi 0.0088 0.0331 0.0321
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0043 0.0111 0.0101
Loa Loa (eye worm) transcription factor SMAD2 0.0385 0.1761 0.1761
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0025 0.0026 0.0016
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.033 0.1493 0.1381
Wolbachia endosymbiont of Brugia malayi geranylgeranyl pyrophosphate synthase 0.1059 0.5002 1
Mycobacterium tuberculosis Probable polyprenyl-diphosphate synthase GrcC1 (polyprenyl pyrophosphate synthetase) 0.0344 0.1562 0.0885
Brugia malayi geranylgeranyl pyrophosphate synthetase 0.0959 0.4523 0.4506
Schistosoma mansoni hypothetical protein 0.0036 0.0082 0.0072
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0156 0.0657 0.0535
Echinococcus multilocularis farnesyl pyrophosphate synthase 0.2097 1 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0104 0.0104
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0054 0.0167 0.0167
Loa Loa (eye worm) hypothetical protein 0.0087 0.0323 0.0323
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase 0.2097 1 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0026 0.0033 0.0033
Trypanosoma cruzi cysteine peptidase, putative 0.0067 0.0228 0.01
Trypanosoma brucei solanesyl-diphosphate synthase, putative 0.1059 0.5002 0.4937
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0067 0.0228 0.01
Brugia malayi latrophilin 2 splice variant baaae 0.0037 0.0085 0.0052
Loa Loa (eye worm) polyprenyl synthetase 0.1059 0.5002 0.5002
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0067 0.0228 0.01
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0067 0.0228 0.01
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0088 0.0331 0.0331
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.0082 0.0072
Loa Loa (eye worm) MH1 domain-containing protein 0.0026 0.0033 0.0033
Schistosoma mansoni trans-prenyltransferase 0.1059 0.5002 0.4997
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0026 0.0033 0.0022
Mycobacterium tuberculosis Possible polyprenyl synthetase IdsB (polyprenyl transferase) (polyprenyl diphosphate synthase) 0.0715 0.3347 0.2814
Chlamydia trachomatis geranylgeranyl pyrophosphate synthase 0.0715 0.3347 0.5
Onchocerca volvulus 0.0088 0.0331 0.5
Trypanosoma cruzi polyprenyl synthase, putative 0.0959 0.4523 0.4452
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase 0.2097 1 1
Trypanosoma cruzi solanesyl-diphosphate synthase, putative 0.1059 0.5002 0.4937
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.033 0.1493 0.1381
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0067 0.0228 0.01
Echinococcus granulosus smad 0.0026 0.0033 0.0022
Echinococcus granulosus prenyl decaprenyl diphosphate synthase 0.0715 0.3347 0.334
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.004 0.0097 0.0087
Loa Loa (eye worm) hypothetical protein 0.0047 0.0133 0.0133
Echinococcus granulosus decaprenyl diphosphate synthase subunit 1 0.1059 0.5002 0.4997
Brugia malayi Bromodomain containing protein 0.0083 0.0304 0.0273
Brugia malayi MH2 domain containing protein 0.0385 0.1761 0.1734
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0067 0.0228 0.01
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0067 0.0228 0.01
Loa Loa (eye worm) hypothetical protein 0.0045 0.0122 0.0122
Loa Loa (eye worm) polyprenyl synthetase 0.2097 1 1
Echinococcus multilocularis smad 0.0026 0.0033 0.0022
Schistosoma mansoni smad1 5 8 and 0.0026 0.0033 0.0022
Trypanosoma cruzi major cysteine proteinase, putative 0.0053 0.0159 0.003
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0026 0.0033 0.0022
Loa Loa (eye worm) hypothetical protein 0.0054 0.0167 0.0167
Trypanosoma cruzi cysteine peptidase, putative 0.0067 0.0228 0.01
Loa Loa (eye worm) hypothetical protein 0.0042 0.011 0.011
Schistosoma mansoni Smad4 0.0026 0.0033 0.0022
Leishmania major farnesyl pyrophosphate synthase 0.2097 1 1
Entamoeba histolytica geranylgeranyl pyrophosphate synthetase, putative 0.1059 0.5002 1
Echinococcus multilocularis Smad4 0.0026 0.0033 0.0022
Loa Loa (eye worm) hypothetical protein 0.0078 0.0282 0.0282
Trypanosoma brucei farnesyl pyrophosphate synthase 0.2097 1 1
Schistosoma mansoni lamin 0.0088 0.0331 0.0321
Leishmania major solanesyl-diphosphate synthase, putative 0.1059 0.5002 0.4886
Loa Loa (eye worm) MH2 domain-containing protein 0.0385 0.1761 0.1761
Toxoplasma gondii polyprenyl synthetase superfamily protein 0.1059 0.5002 0.492
Echinococcus granulosus microtubule associated protein 2 0.0757 0.3548 0.3542
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0067 0.0228 0.01
Loa Loa (eye worm) geranylgeranyl pyrophosphate synthetase 0.0959 0.4523 0.4523
Schistosoma mansoni geranylgeranyl pyrophosphate synthase 0.0959 0.4523 0.4518
Echinococcus multilocularis lamin 0.0088 0.0331 0.0321
Schistosoma mansoni smad1 5 8 and 0.0026 0.0033 0.0022
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0067 0.0228 0.01
Brugia malayi cytoplasmic intermediate filament protein 0.0047 0.0134 0.0102
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.0082 0.0072
Mycobacterium tuberculosis Probable geranylgeranyl pyrophosphate synthetase IdsA2 (ggppsase) (GGPP synthetase) (geranylgeranyl diphosphate synthase) 0.2097 1 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0056 0.0178 0.0049
Plasmodium vivax geranylgeranyl pyrophosphate synthase 0.2097 1 1
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0156 0.0657 0.0439
Giardia lamblia Farnesyl diphosphate synthase 0.2097 1 0.5
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.2097 1 0.5
Echinococcus multilocularis prenyl (decaprenyl) diphosphate synthase 0.0715 0.3347 0.334
Schistosoma mansoni smad1 5 8 and 0.0026 0.0033 0.0022
Brugia malayi Calcitonin receptor-like protein seb-1 0.0054 0.0167 0.0135
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.2097 1 0.5
Echinococcus multilocularis lamin dm0 0.0088 0.0331 0.0321
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0067 0.0228 0.01
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0067 0.0228 0.01
Echinococcus granulosus lamin dm0 0.0088 0.0331 0.0321
Onchocerca volvulus 0.0088 0.0331 0.5
Echinococcus granulosus Smad4 0.0026 0.0033 0.0022
Leishmania major polyprenyl synthase, putative 0.0959 0.4523 0.4396
Echinococcus granulosus geranylgeranyl pyrophosphate synthase 0.0959 0.4523 0.4518
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0025 0.0026 0.0016
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0054 0.0167 0.0135
Loa Loa (eye worm) Smad1 0.0026 0.0033 0.0033
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0066 0.0223 0.0213
Mycobacterium ulcerans polyprenyl diphosphate synthetase, GrcC1 0.1059 0.5002 0.4602
Echinococcus multilocularis microtubule associated protein 2 0.0757 0.3548 0.3542
Schistosoma mansoni lamin 0.0088 0.0331 0.0321
Schistosoma mansoni bromodomain containing protein 0.007 0.0242 0.0232
Entamoeba histolytica geranylgeranyl pyrophosphate synthase, putative 0.1059 0.5002 1
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0043 0.0111 0.0101
Mycobacterium ulcerans polyprenyl synthetase IdsB 0.0715 0.3347 0.2814
Loa Loa (eye worm) hypothetical protein 0.0043 0.0111 0.0111
Schistosoma mansoni intermediate filament proteins 0.0088 0.0331 0.0321
Plasmodium falciparum geranylgeranyl pyrophosphate synthase, putative 0.2097 1 1
Loa Loa (eye worm) intermediate filament protein 0.0088 0.0331 0.0331
Echinococcus granulosus lamin 0.0088 0.0331 0.0321
Echinococcus multilocularis geranylgeranyl pyrophosphate synthase 0.0959 0.4523 0.4518
Leishmania major mitochondrial DNA polymerase beta 0.033 0.1493 0.1295
Mycobacterium tuberculosis Probable polyprenyl-diphosphate synthase GrcC2 (polyprenyl pyrophosphate synthetase) 0.0715 0.3347 0.2814
Entamoeba histolytica bifunctional short chain isoprenyl diphosphate synthase, putative 0.0715 0.3347 0.6636
Schistosoma mansoni farnesyl pyrophosphate synthase 0.2097 1 1
Trypanosoma cruzi cruzipain precursor, putative 0.0067 0.0228 0.01
Echinococcus multilocularis mothers against decapentaplegic 5 0.0026 0.0033 0.0022
Loa Loa (eye worm) PHD-finger family protein 0.0023 0.0016 0.0016
Trypanosoma cruzi solanesyl-diphosphate synthase 0.1059 0.5002 0.4937
Toxoplasma gondii polyprenyl synthetase superfamily protein 0.2097 1 1
Echinococcus multilocularis decaprenyl diphosphate synthase subunit 1 0.1059 0.5002 0.4997
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0061 0.02 0.0072
Trypanosoma brucei mitochondrial DNA polymerase beta 0.033 0.1493 0.1381
Mycobacterium tuberculosis Probable multifunctional geranylgeranyl pyrophosphate synthetase IdsA1 (GGPP synthetase) (ggppsase) (geranylgeranyl diphosphate 0.0715 0.3347 0.2814
Trichomonas vaginalis geranylgeranyl diphosphate synthase, putative 0.2097 1 0.5
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0047 0.0134 0.0134
Brugia malayi intermediate filament protein 0.0088 0.0331 0.03
Loa Loa (eye worm) hypothetical protein 0.0041 0.0104 0.0104
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0067 0.0228 0.01
Brugia malayi Polyprenyl synthetase family protein 0.1059 0.5002 0.4986
Brugia malayi PHD-finger family protein 0.0027 0.0038 0.0006
Schistosoma mansoni hypothetical protein 0.0037 0.0085 0.0074
Echinococcus granulosus fetal alzheimer antigen falz 0.0025 0.0026 0.0016

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 6.398 MHC class I HLA-A*0201 binding affinity assayed by based inhibition of binding of a radiolabeled standard peptide (FLPSDYFPSV) ChEMBL. 11606121
Log IC50 (binding) = 6.398 MHC class I HLA-A*0201 binding affinity assayed by based inhibition of binding of a radiolabeled standard peptide (FLPSDYFPSV) ChEMBL. 11606121

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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