Detailed information for compound 377855

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 2554.9 | Formula: C117H168N30O31S2
  • H donors: 32 H acceptors: 32 LogP: -8.15 Rotable bonds: 96
    Rule of 5 violations (Lipinski): 4
  • SMILES: NCCCC[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCCC1C(=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)Cc1ccc(cc1)O)Cc1c[nH]c2c1cccc2)[C@H](O)C)CO)Cc1ccccc1)CCSC)NC(=O)[C@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@H](Cc1nc[nH]c1)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](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](CS)N)C)CCCN=C(N)N)CC(=O)N)CC(=O)O)CCC(=O)N)CCC(=O)O)CC(C)C
  • InChi: 1S/C117H168N30O31S2/c1-10-61(6)95(144-108(169)82(49-69-53-124-58-128-69)130-91(153)54-127-98(159)76(36-38-92(154)155)133-101(162)77(35-37-89(120)151)134-106(167)84(51-93(156)157)138-105(166)83(50-90(121)152)137-100(161)75(29-20-41-125-117(122)123)131-97(158)62(7)129-111(172)88-48-66-24-14-15-25-67(66)55-147(88)114(175)72(119)57-179)112(173)139-79(44-59(2)3)103(164)132-74(28-18-19-40-118)99(160)135-78(39-43-180-9)102(163)141-85(46-64-22-12-11-13-23-64)115(176)146-42-21-30-87(146)110(171)142-86(56-148)109(170)145-96(63(8)149)113(174)140-81(47-68-52-126-73-27-17-16-26-71(68)73)104(165)136-80(45-65-31-33-70(150)34-32-65)107(168)143-94(60(4)5)116(177)178/h11-17,22-27,31-34,52-53,58-63,72,74-88,94-96,126,148-150,179H,10,18-21,28-30,35-51,54-57,118-119H2,1-9H3,(H2,120,151)(H2,121,152)(H,124,128)(H,127,159)(H,129,172)(H,130,153)(H,131,158)(H,132,164)(H,133,162)(H,134,167)(H,135,160)(H,136,165)(H,137,161)(H,138,166)(H,139,173)(H,140,174)(H,141,163)(H,142,171)(H,143,168)(H,144,169)(H,145,170)(H,154,155)(H,156,157)(H,177,178)(H4,122,123,125)/t61-,62-,63+,72-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87?,88-,94-,95-,96-/m0/s1
  • InChiKey: SBCAKLAUWQUUII-QUMBCEHNSA-N  


Substructure search Similarity search

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
Trichomonas vaginalis casein kinase II beta chain, putative 0.1985 0.5377 0.4698
Schistosoma mansoni vesicular amine transporter 0.0199 0.0169 0.0169
Loa Loa (eye worm) hypothetical protein 0.0215 0.0217 0.0208
Entamoeba histolytica casein kinase, putative 0.3571 1 1
Trichomonas vaginalis casein kinase II beta chain, putative 0.1985 0.5377 0.4698
Plasmodium vivax unspecified product 0.3571 1 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.1341 0.35 0.3356
Schistosoma mansoni tyrosine kinase 0.0625 0.1412 0.1412
Echinococcus granulosus roundabout 2 0.0318 0.0516 0.0353
Trypanosoma cruzi casein kinase II, putative 0.3571 1 1
Loa Loa (eye worm) hypothetical protein 0.0199 0.0169 0.0161
Echinococcus multilocularis fibroblast growth factor receptor 4 0.0485 0.1004 0.0849
Trichomonas vaginalis CMGC family protein kinase 0.3571 1 1
Echinococcus multilocularis 0.0287 0.0427 0.0262
Giardia lamblia Casein kinase II beta chain 0.1985 0.5377 0.4698
Loa Loa (eye worm) TK/EGFR protein kinase 0.0976 0.2434 0.2428
Trichomonas vaginalis casein kinase II beta chain, putative 0.1985 0.5377 0.4698
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0856 0.2084 0.1948
Plasmodium falciparum casein kinase 2, alpha subunit 0.3571 1 1
Brugia malayi casein kinase II, putaitve 0.058 0.1281 0.1088
Loa Loa (eye worm) hypothetical protein 0.0246 0.0308 0.0299
Onchocerca volvulus Casein kinase II subunit beta homolog 0.1985 0.5377 1
Onchocerca volvulus Tyrosine kinase homolog 0.115 0.2943 0.1003
Trichomonas vaginalis CMGC family protein kinase 0.3571 1 1
Schistosoma mansoni tyrosine kinase 0.0839 0.2036 0.2036
Echinococcus granulosus epidermal growth factor receptor 0.0663 0.1522 0.1376
Echinococcus multilocularis insulin receptor 0.0839 0.2036 0.19
Schistosoma mansoni nephrin 0.027 0.0377 0.0377
Echinococcus granulosus twitchin 0.0278 0.0401 0.0236
Entamoeba histolytica casein kinase II regulatory subunit family protein 0.1985 0.5377 0.4698
Loa Loa (eye worm) TK protein kinase 0.054 0.1165 0.1157
Loa Loa (eye worm) hypothetical protein 0.0199 0.0169 0.0161
Loa Loa (eye worm) TK/KIN16 protein kinase 0.1341 0.35 0.3494
Brugia malayi Csnk2b protein 0.1985 0.5377 0.5275
Schistosoma mansoni casein kinase II beta subunit 0.1985 0.5377 0.5377
Echinococcus granulosus fibroblast growth factor receptor 4 0.0485 0.1004 0.0849
Echinococcus granulosus insulin receptor 0.0839 0.2036 0.19
Brugia malayi Immunoglobulin I-set domain containing protein 0.054 0.1165 0.0969
Brugia malayi Protein kinase domain containing protein 0.0839 0.2036 0.186
Echinococcus multilocularis epidermal growth factor receptor 0.0976 0.2434 0.2304
Schistosoma mansoni tyrosine kinase 0.0976 0.2434 0.2434
Loa Loa (eye worm) hypothetical protein 0.0215 0.0217 0.0208
Loa Loa (eye worm) casein kinase II 0.058 0.1281 0.1273
Toxoplasma gondii CMGC kinase, CK2 family 0.3571 1 1
Trypanosoma brucei Casein kinase II 0.3571 1 1
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0663 0.1522 0.1376
Loa Loa (eye worm) CMGC/CK2 protein kinase 0.3571 1 1
Trichomonas vaginalis casein kinase II beta chain, putative 0.1985 0.5377 0.4698
Echinococcus multilocularis basic fibroblast growth factor receptor 1 A 0.0485 0.1004 0.0849
Schistosoma mansoni tyrosine kinase 0.0485 0.1004 0.1004
Trichomonas vaginalis casein kinase II beta chain, putative 0.1985 0.5377 0.4698
Echinococcus granulosus casein kinase ii subunit beta 0.1985 0.5377 0.5298
Trichomonas vaginalis casein kinase II beta chain, putative 0.1985 0.5377 0.4698
Echinococcus multilocularis epidermal growth factor receptor 0.0663 0.1522 0.1376
Trichomonas vaginalis casein kinase II beta chain, putative 0.1985 0.5377 0.4698
Echinococcus granulosus neuroglian 0.0254 0.033 0.0164
Brugia malayi Furin-like cysteine rich region family protein 0.0976 0.2434 0.2267
Trichomonas vaginalis casein kinase II beta chain, putative 0.1985 0.5377 0.4698
Brugia malayi Protein kinase domain containing protein 0.0362 0.0644 0.0437
Trichomonas vaginalis CMGC family protein kinase 0.3571 1 1
Plasmodium vivax casein kinase 2, alpha subunit, putative 0.3571 1 1
Entamoeba histolytica casein kinase II regulatory subunit family protein 0.1985 0.5377 0.4698
Trichomonas vaginalis casein kinase II beta chain, putative 0.1985 0.5377 0.4698
Echinococcus multilocularis neuroglian 0.0254 0.033 0.0164
Loa Loa (eye worm) hypothetical protein 0.0324 0.0534 0.0526
Echinococcus granulosus casein kinase ii subunit alpha 0.3571 1 1
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0856 0.2084 0.1948
Schistosoma mansoni tyrosine kinase 0.0663 0.1522 0.1522
Onchocerca volvulus Casein kinase II subunit beta homolog 0.1985 0.5377 1
Trichomonas vaginalis casein kinase II beta chain, putative 0.1985 0.5377 0.4698
Giardia lamblia Kinase, CMGC CK2 0.3571 1 1
Trichomonas vaginalis casein kinase II beta chain, putative 0.1985 0.5377 0.4698
Echinococcus multilocularis casein kinase ii subunit beta 0.1985 0.5377 0.5298
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.0199 0.0169 0.0169
Echinococcus multilocularis casein kinase ii subunit alpha 0.3571 1 1
Trichomonas vaginalis CMGC family protein kinase 0.3571 1 1
Trichomonas vaginalis casein kinase II beta chain, putative 0.1985 0.5377 0.4698
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0246 0.0308 0.0141
Schistosoma mansoni tyrosine kinase 0.0839 0.2036 0.2036
Entamoeba histolytica casein kinase II regulatory subunit family protein 0.1985 0.5377 0.4698
Echinococcus granulosus macrophage colony stimulating factor 1 receptor 0.1916 0.5174 0.5091
Trichomonas vaginalis casein kinase II beta chain, putative 0.1985 0.5377 0.4698
Trichomonas vaginalis CMGC family protein kinase 0.3571 1 1
Loa Loa (eye worm) TK/INSR protein kinase 0.0839 0.2036 0.203
Echinococcus granulosus basic fibroblast growth factor receptor 1 A 0.0485 0.1004 0.0849
Schistosoma mansoni tyrosine kinase 0.0663 0.1522 0.1522
Echinococcus multilocularis roundabout 2 0.0318 0.0516 0.0353
Schistosoma mansoni tyrosine kinase 0.0625 0.1412 0.1412
Loa Loa (eye worm) hypothetical protein 0.0301 0.0468 0.046
Trichomonas vaginalis CMGC family protein kinase 0.3571 1 1
Trichomonas vaginalis casein kinase II beta chain, putative 0.1985 0.5377 0.4698
Schistosoma mansoni Neurotrimin precursor (hNT) 0.0199 0.0169 0.0169
Loa Loa (eye worm) Csnk2b protein 0.1985 0.5377 0.5373
Loa Loa (eye worm) hypothetical protein 0.0215 0.0217 0.0208
Trichomonas vaginalis casein kinase II beta chain, putative 0.1985 0.5377 0.4698
Schistosoma mansoni protein kinase 0.3571 1 1
Leishmania major casein kinase II, putative 0.3571 1 1
Trichomonas vaginalis CMGC family protein kinase 0.3571 1 1
Entamoeba histolytica protein kinase domain containing protein 0.3571 1 1
Loa Loa (eye worm) hypothetical protein 0.0301 0.0468 0.046
Schistosoma mansoni cell adhesion molecule 0.0262 0.0355 0.0355
Echinococcus granulosus epidermal growth factor receptor 0.0976 0.2434 0.2304
Loa Loa (eye worm) hypothetical protein 0.0199 0.0169 0.0161
Schistosoma mansoni tyrosine kinase 0.0625 0.1412 0.1412

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 9 % Percent inhibition of the compound against Dipeptidyl peptidase IV (DPP IV) at a concentration of 1 uM ChEMBL. 9873385

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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