Detailed information for compound 402575

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1051.26 | Formula: C48H78N10O14S
  • H donors: 13 H acceptors: 14 LogP: -0.66 Rotable bonds: 42
    Rule of 5 violations (Lipinski): 4
  • SMILES: CSCC[C@@H](C(=O)N[C@H](C(=O)O)CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)N)CC(C)C)CC(C)C)CC(=O)O)Cc1ccc(cc1)O)CCC(=O)N
  • InChi: 1S/C48H78N10O14S/c1-24(2)18-32(54-44(67)33(19-25(3)4)57-47(70)40(50)27(7)8)43(66)56-35(22-39(62)63)46(69)55-34(21-28-10-12-29(59)13-11-28)45(68)53-30(14-15-37(49)60)41(64)51-23-38(61)52-31(16-17-73-9)42(65)58-36(48(71)72)20-26(5)6/h10-13,24-27,30-36,40,59H,14-23,50H2,1-9H3,(H2,49,60)(H,51,64)(H,52,61)(H,53,68)(H,54,67)(H,55,69)(H,56,66)(H,57,70)(H,58,65)(H,62,63)(H,71,72)/t30-,31-,32-,33-,34-,35-,36-,40-/m0/s1
  • InChiKey: QXDPDRKJQSXYJX-CLIDIZERSA-N  

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
Loa Loa (eye worm) hypothetical protein 0.0189 0.1142 0.2815
Mycobacterium tuberculosis Conserved hypothetical protein 0.0044 0.004 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0108 0.0525 0.1543
Trichomonas vaginalis PIKK family atypical protein kinase 0.0162 0.0939 0.2857
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0098 0.0454 0.1422
Trichomonas vaginalis PIKK family atypical protein kinase 0.0181 0.1086 0.3325
Loa Loa (eye worm) phosphatidylinositol 3 0.0173 0.1025 0.2527
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 0.0118 0.025
Echinococcus granulosus serine:threonine protein kinase SMG1 0.0098 0.0454 0.0454
Loa Loa (eye worm) hypothetical protein 0.0064 0.019 0.0468
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.0639 0.4571 0.4571
Trichomonas vaginalis PIKK family atypical protein kinase 0.012 0.0619 0.1841
Plasmodium vivax phosphatidylinositol 3-kinase, putative 0.0098 0.045 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.0066 0.0208
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0457 0.3188 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0181 0.1086 0.3325
Schistosoma mansoni phosphatidylinositol 3-kinase class 0.0044 0.004 0.0027
Trichomonas vaginalis PIKK family atypical protein kinase 0.0172 0.1013 0.3091
Toxoplasma gondii FATC domain-containing protein 0.0114 0.0571 0.5076
Echinococcus multilocularis Zinc finger, PHD finger 0.0098 0.045 0.045
Loa Loa (eye worm) phosphatidylinositol 4-kinase type 3 alpha isoform 1 0.0098 0.045 0.111
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0165 0.0963 0.2934
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.0215 0.1342 0.1342
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.007 0.0236 0.0614
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase 0.0098 0.045 0.3925
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0114 0.0571 0.1663
Toxoplasma gondii target of rapamycin (TOR), putative 0.0181 0.1086 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0044 0.004 0.0097
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0182 0.1087 0.341
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0165 0.0963 0.2934
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0165 0.0963 0.2934
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.0066 0.0163
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0044 0.004 0.0124
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0194 0.1179 0.1179
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0457 0.3188 1
Schistosoma mansoni hypothetical protein 0.0044 0.004 0.0027
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0194 0.1179 1
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0269 0.175 0.175
Schistosoma mansoni phosphatidylinositol 4-kinase type-II 0.0044 0.004 0.0027
Trichomonas vaginalis PIKK family atypical protein kinase 0.0118 0.0601 0.1782
Trichomonas vaginalis PIKK family atypical protein kinase 0.0162 0.0939 0.2857
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0457 0.3188 0.9852
Trichomonas vaginalis PIKK family atypical protein kinase 0.0174 0.1032 0.3151
Trichomonas vaginalis PIKK family atypical protein kinase 0.0173 0.1025 0.3131
Loa Loa (eye worm) phosphatidylinositol 3 0.0044 0.004 0.0097
Echinococcus granulosus Phosphatidylinositol 4 kinase type 2 beta 0.0044 0.004 0.004
Entamoeba histolytica hypothetical protein 0.0114 0.0571 0.1687
Entamoeba histolytica phosphatidylinositol 4-kinase, putative 0.0098 0.045 0.1305
Loa Loa (eye worm) hypothetical protein 0.0098 0.0454 0.1118
Trichomonas vaginalis conserved hypothetical protein 0.0064 0.019 0.0478
Mycobacterium leprae conserved hypothetical protein 0.0044 0.004 0.5
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0457 0.3188 0.9852
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0457 0.3188 1
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0215 0.1342 0.4077
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0044 0.004 0.0124
Leishmania major phosphatidylinositol 3-kinase, putative 0.0162 0.0939 0.2548
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0354 0.2402 0.7502
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0165 0.0963 0.8111
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0194 0.1179 0.3618
Giardia lamblia GTOR 0.0194 0.1179 0.6161
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0194 0.1179 1
Loa Loa (eye worm) hypothetical protein 0.0048 0.0066 0.0163
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0194 0.1179 0.3618
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0194 0.1179 0.3697
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0201 0.1237 0.3803
Loa Loa (eye worm) phosphatidylinositol 3 0.0044 0.004 0.0097
Echinococcus multilocularis PIK kinase, FAT and Armadillo domain containing protein 0.0064 0.019 0.019
Echinococcus multilocularis serine:threonine protein kinase SMG1 0.0098 0.0454 0.0454
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0098 0.045 0.1305
Trichomonas vaginalis PIKK family atypical protein kinase 0.0184 0.1105 0.3384
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0162 0.0939 0.7898
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0215 0.1342 0.421
Trichomonas vaginalis conserved hypothetical protein 0.0054 0.0118 0.025
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0098 0.045 0.0931
Onchocerca volvulus 0.0044 0.004 0.5
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0457 0.3188 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0114 0.0571 0.1687
Trichomonas vaginalis PIKK family atypical protein kinase 0.0172 0.1013 0.3092
Echinococcus multilocularis 0.0044 0.004 0.004
Loa Loa (eye worm) phosphatidylinositol 3 0.0121 0.0628 0.1548
Echinococcus multilocularis serine protein kinase ATM 0.0114 0.0571 0.0571
Trichomonas vaginalis PIKK family atypical protein kinase 0.0174 0.1032 0.3151
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0354 0.2402 0.7502
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0457 0.3188 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 0.0113 0.0233
Leishmania major phosphatidylinositol 3-kinase, putative 0.0098 0.045 0.1164
Toxoplasma gondii non-specific serine/threonine protein kinase 0.0108 0.0525 0.464
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.1352 1 1
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0173 0.1025 0.8653
Trichomonas vaginalis PIKK family atypical protein kinase 0.0184 0.1105 0.3384
Trichomonas vaginalis PIKK family atypical protein kinase 0.0181 0.1086 0.3325
Trichomonas vaginalis PIKK family atypical protein kinase 0.0194 0.1179 0.3618
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.0184 0.1105 0.3018
Entamoeba histolytica phosphatidylinositol-4,5-bisphosphate 3-kinase, putative 0.0098 0.045 0.1305
Entamoeba histolytica hypothetical protein 0.039 0.2675 0.8371
Trichomonas vaginalis PIKK family atypical protein kinase 0.0172 0.1013 0.3091
Trypanosoma cruzi phosphatidylinositol 4-kinase alpha, putative 0.0098 0.045 0.1286
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0215 0.1342 0.4077
Trichomonas vaginalis PIKK family atypical protein kinase 0.0172 0.1013 0.3091
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0059 0.0157 0.0367
Trichomonas vaginalis PIKK family atypical protein kinase 0.0181 0.1086 0.3325
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0639 0.4571 1
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0165 0.0963 0.2934
Loa Loa (eye worm) phosphatidylinositol kinase 0.0044 0.004 0.0097
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0184 0.1105 0.9356
Brugia malayi phosphatidylinositol 4-kinase, catalytic, alpha polypeptide 0.0098 0.045 0.1413
Echinococcus granulosus phosphatidylinositol 4 kinase beta 0.0044 0.004 0.004
Trypanosoma cruzi target of rapamycin kinase 3 0.0184 0.1105 0.3335
Echinococcus granulosus phosphatidylinositol 4 kinase alpha 0.0098 0.045 0.045
Trichomonas vaginalis PIKK family atypical protein kinase 0.0184 0.1105 0.3384
Trichomonas vaginalis PIKK family atypical protein kinase 0.013 0.0691 0.2069
Loa Loa (eye worm) hypothetical protein 0.0044 0.004 0.0097
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0044 0.004 0.0124
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0165 0.0963 0.2891
Loa Loa (eye worm) phosphatidylinositol 3 0.0044 0.004 0.0097
Loa Loa (eye worm) hypothetical protein 0.0269 0.175 0.4313
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0114 0.0571 0.1791
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0098 0.045 0.1305
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0165 0.0963 0.2061
Trypanosoma brucei phosphatidylinositol kinase related protein, putative 0.0114 0.0571 0.4664
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0194 0.1179 0.3564
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0165 0.0963 0.3022
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0413 0.2853 0.8935
Giardia lamblia Phosphoinositide-3-kinase, class 3 0.0111 0.0553 0.2775
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0215 0.1342 0.2895
Trichomonas vaginalis PIKK family atypical protein kinase 0.0098 0.0454 0.1315
Trichomonas vaginalis PIKK family atypical protein kinase 0.0194 0.1179 0.3618
Echinococcus multilocularis Phosphatidylinositol 4 kinase type 2 beta 0.0044 0.004 0.004
Entamoeba histolytica protein kinase rad3, putative 0.0098 0.0454 0.1315
Trichomonas vaginalis PIKK family atypical protein kinase 0.0118 0.0601 0.1782
Entamoeba histolytica Phosphatidylinositol 3- and 4-kinase family 0.011 0.054 0.1588
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0194 0.1179 0.3226
Brugia malayi FAT domain containing protein 0.0064 0.019 0.0596
Trichomonas vaginalis PIKK family atypical protein kinase 0.013 0.0693 0.2075
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0194 0.1179 0.2534
Trichomonas vaginalis PIKK family atypical protein kinase 0.0162 0.0939 0.2857
Plasmodium falciparum phosphatidylinositol 3-kinase 0.0098 0.045 1
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0287 0.1889 1
Echinococcus granulosus serine protein kinase ATM 0.0114 0.0571 0.0571
Schistosoma mansoni phosphatidylinositol 4-kinase 0.0098 0.045 0.0931
Trichomonas vaginalis PIKK family atypical protein kinase 0.0184 0.1105 0.3384
Leishmania major hypothetical protein, conserved 0.0508 0.3571 1
Trypanosoma brucei phosphatidylinositol 4-kinase alpha, putative 0.0098 0.045 0.3607
Leishmania major phosphatidylinositol 4-kinase alpha, putative 0.0098 0.045 0.1164
Echinococcus granulosus PIK kinase FAT and Armadillo domain containing protein 0.0064 0.019 0.019
Echinococcus multilocularis Phosphatidylinositol 4 kinase type 2 beta 0.0044 0.004 0.004
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.039 0.2675 0.8371
Trypanosoma brucei phosphatidylinositol 3-kinase tor, putative 0.0063 0.0187 0.1291
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0269 0.175 0.175
Trichomonas vaginalis PIKK family atypical protein kinase 0.0194 0.1179 0.3618
Schistosoma mansoni fkbp-rapamycin associated protein 0.0098 0.0454 0.0938
Loa Loa (eye worm) hypothetical protein 0.0108 0.0525 0.1294
Onchocerca volvulus 0.0044 0.004 0.5
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.0114 0.0571 0.1197
Trichomonas vaginalis PIKK family atypical protein kinase 0.0172 0.1013 0.3092
Leishmania major phosphatidylinositol kinase related protein, putative 0.0059 0.0157 0.0332
Trichomonas vaginalis PIKK family atypical protein kinase 0.0172 0.1013 0.3092
Echinococcus granulosus Phosphatidylinositol 4 kinase type 2 beta 0.0044 0.004 0.004
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.0066 0.0208
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.0098 0.0454 0.1295
Loa Loa (eye worm) phosphatidylinositol 3 0.0572 0.4058 1
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase 0.0098 0.045 0.3925
Trichomonas vaginalis PIKK family atypical protein kinase 0.0118 0.0601 0.1782
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.0215 0.1342 0.1342
Loa Loa (eye worm) phosphatidylinositol 3 0.0194 0.1179 0.2905
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0165 0.0963 0.2934
Trichomonas vaginalis PIKK family atypical protein kinase 0.0181 0.1086 0.3325
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0194 0.1179 0.3226
Trichomonas vaginalis PIKK family atypical protein kinase 0.0162 0.0939 0.2857
Echinococcus multilocularis phosphatidylinositol 4 kinase alpha 0.0098 0.045 0.045
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0269 0.175 0.5489
Loa Loa (eye worm) hypothetical protein 0.007 0.0236 0.0581
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0194 0.1179 0.3564
Trichomonas vaginalis phosphatidylinositol 4-kinase, putative 0.0098 0.045 0.1305
Trichomonas vaginalis PIKK family atypical protein kinase 0.0181 0.1086 0.3325
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.0121 0.0628 0.1842
Leishmania major phosphatidylinositol 3-related kinase, putative 0.0173 0.1025 0.2792
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0194 0.1179 0.1179
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.0117 0.0599 0.4911
Schistosoma mansoni phosphatidylinositol 4-kinase 0.0044 0.004 0.0027
Schistosoma mansoni hypothetical protein 0.0064 0.019 0.0359
Trichomonas vaginalis PIKK family atypical protein kinase 0.011 0.054 0.1588
Trichomonas vaginalis PIKK family atypical protein kinase 0.0181 0.1086 0.3325
Trichomonas vaginalis PIKK family atypical protein kinase 0.0184 0.1105 0.3384
Trypanosoma cruzi phosphatidylinositol 4-kinase alpha, putative 0.0098 0.045 0.1286
Trichomonas vaginalis PIKK family atypical protein kinase 0.0172 0.1013 0.3092
Trypanosoma cruzi hypothetical protein, conserved 0.0464 0.3235 1
Echinococcus granulosus phosphatidylinositol 3 kinase catalytic subunit 0.0098 0.045 0.045
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0639 0.4571 0.4571

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 7.328 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) = 7.32799999999998 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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