Detailed information for compound 1779027

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 3904.26 | Formula: C165H260N50O56S2
  • H donors: 60 H acceptors: 57 LogP: -20.38 Rotable bonds: 146
    Rule of 5 violations (Lipinski): 4
  • SMILES: NCCCC[C@@H](C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC1=O)CC(=O)N)[C@H](O)C)C)[C@H](O)C)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)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)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)N[C@H](C(=O)NCC(=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)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)[C@H](O)C)CC(=O)N)CO)C(C)C)CC(=O)N)[C@H](O)C)CO)CO)CC(C)C)[C@H](CC)C)C)Cc1ccccc1)CC(=O)N)CC(=O)N)CO)CO)Cc1[nH]cnc1)C(C)C)CC(C)C)Cc1ccccc1)CC(=O)N)C)CC(C)C)CCCNC(=N)N)CCC(=O)N)[C@H](O)C)C)N
  • InChi: 1S/C165H260N50O56S2/c1-22-75(12)124(158(264)198-94(47-71(4)5)139(245)202-108(64-218)152(258)205-110(66-220)153(259)215-128(83(20)224)161(267)200-104(58-119(174)233)146(252)208-122(73(8)9)156(262)180-61-121(235)186-106(62-216)149(255)196-102(56-117(172)231)147(253)214-129(84(21)225)162(268)201-105(164(270)271)51-87-38-40-89(226)41-39-87)210-131(237)76(13)182-120(234)60-179-135(241)96(49-85-32-25-23-26-33-85)192-143(249)100(54-115(170)229)194-144(250)101(55-116(171)230)195-150(256)107(63-217)204-151(257)109(65-219)203-141(247)98(52-88-59-177-69-181-88)199-157(263)123(74(10)11)209-145(251)95(48-72(6)7)191-140(246)97(50-86-34-27-24-28-35-86)193-142(248)99(53-114(169)228)189-130(236)77(14)183-138(244)93(46-70(2)3)190-136(242)91(37-31-45-178-165(175)176)187-137(243)92(42-43-113(168)227)188-160(266)126(81(18)222)211-132(238)78(15)184-154(260)111-67-272-273-68-112(206-134(240)90(167)36-29-30-44-166)155(261)197-103(57-118(173)232)148(254)213-125(80(17)221)159(265)185-79(16)133(239)212-127(82(19)223)163(269)207-111/h23-28,32-35,38-41,59,69-84,90-112,122-129,216-226H,22,29-31,36-37,42-58,60-68,166-167H2,1-21H3,(H2,168,227)(H2,169,228)(H2,170,229)(H2,171,230)(H2,172,231)(H2,173,232)(H2,174,233)(H,177,181)(H,179,241)(H,180,262)(H,182,234)(H,183,244)(H,184,260)(H,185,265)(H,186,235)(H,187,243)(H,188,266)(H,189,236)(H,190,242)(H,191,246)(H,192,249)(H,193,248)(H,194,250)(H,195,256)(H,196,255)(H,197,261)(H,198,264)(H,199,263)(H,200,267)(H,201,268)(H,202,245)(H,203,247)(H,204,257)(H,205,258)(H,206,240)(H,207,269)(H,208,252)(H,209,251)(H,210,237)(H,211,238)(H,212,239)(H,213,254)(H,214,253)(H,215,259)(H,270,271)(H4,175,176,178)/t75-,76-,77-,78-,79-,80+,81+,82+,83+,84+,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103+,104-,105-,106-,107-,108-,109-,110-,111-,112-,122-,123-,124-,125-,126-,127-,128-,129-/m0/s1
  • InChiKey: OQOHVUMWRQUZQC-YYVAPWOASA-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
Loa Loa (eye worm) hypothetical protein 0.0784 0.5 0.5
Mycobacterium tuberculosis Conserved protein 0.0784 0.5 0.5
Echinococcus multilocularis sphingosine kinase 1 0.0784 0.5 0.5
Schistosoma mansoni sphingoid long chain base kinase 0.0784 0.5 0.5
Entamoeba histolytica hypothetical protein, conserved 0.0784 0.5 0.5
Schistosoma mansoni sphingosine kinase A B 0.0784 0.5 0.5
Mycobacterium ulcerans hypothetical protein 0.0784 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 1.5 % Antidiabetic activity in type 2 diabetes patient assessed as reduction of HbA1c at 2 mg, sc relative to control ChEMBL. 23743288

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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