Detailed information for compound 405469

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1326.49 | Formula: C65H91N13O17
  • H donors: 6 H acceptors: 13 LogP: 3.14 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 4
  • SMILES: O=C1N[C@@H](C(C)C)C(=O)N2CCCC2C(=O)N(C)CC(=O)N(C(C(=O)OC(C1NC(=O)c1c2nc3c(cc(c(c3oc2c(c(=O)c1N)C)C)OCC1CN1)C(=O)NC1C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C(=O)C2N(C(=O)[C@@H](NC1=O)C(C)C)CCC2)C)C)C(C)C)C
  • InChi: 1S/C65H91N13O17/c1-28(2)45-62(88)77-21-17-19-38(77)60(86)73(13)25-41(79)75(15)51(30(5)6)64(90)93-34(11)47(58(84)69-45)71-56(82)37-23-40(92-27-36-24-67-36)32(9)54-49(37)68-50-43(44(66)53(81)33(10)55(50)95-54)57(83)72-48-35(12)94-65(91)52(31(7)8)76(16)42(80)26-74(14)61(87)39-20-18-22-78(39)63(89)46(29(3)4)70-59(48)85/h23,28-31,34-36,38-39,45-48,51-52,67H,17-22,24-27,66H2,1-16H3,(H,69,84)(H,70,85)(H,71,82)(H,72,83)/t34?,35?,36?,38?,39?,45-,46-,47?,48?,51?,52?/m0/s1
  • InChiKey: LSCHLYSBNJOKEF-NXTIORHBSA-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
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.0858 0.1122 0.313
Schistosoma mansoni hypothetical protein 0.0916 0.1292 0.3606
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0642 0.0493 0.1377
Loa Loa (eye worm) hypothetical protein 0.0759 0.0835 0.8821
Echinococcus multilocularis serotonin receptor 0.0759 0.0835 0.0835
Brugia malayi Metabotropic glutamate receptor precursor. 0.0565 0.0268 0.0274
Echinococcus multilocularis voltage dependent calcium channel subunit 0.1774 0.3795 0.3795
Echinococcus multilocularis voltage dependent calcium channel subunit 0.39 1 1
Loa Loa (eye worm) hypothetical protein 0.0695 0.0648 0.5924
Echinococcus granulosus biogenic amine 5HT receptor 0.0759 0.0835 0.0835
Brugia malayi Cache domain containing protein 0.0785 0.0911 0.1413
Loa Loa (eye worm) hypothetical protein 0.0785 0.0911 1
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0695 0.0648 0.0648
Echinococcus granulosus metabotropic glutamate receptor 5 0.0695 0.0648 0.0648
Loa Loa (eye worm) hypothetical protein 0.0759 0.0835 0.8821
Brugia malayi Serotonin receptor 0.2447 0.5759 1
Schistosoma mansoni serine-rich repeat protein 0.0916 0.1292 0.3606
Echinococcus granulosus voltage dependent calcium channel subunit 0.1774 0.3795 0.3795
Schistosoma mansoni biogenic amine (5HT) receptor 0.0759 0.0835 0.2329
Echinococcus multilocularis serotonin receptor 0.0759 0.0835 0.0835
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.1701 0.3584 1

Activities

Activity type Activity value Assay description Source Reference
Delta Tm (ADMET) = 2.8 C The delta Tm value is a measure of a stabilization of the DNA helical structure as consequence of compound binding ChEMBL. 3162533
ID50 (functional) = 76 ng ml-1 In vitro antitumor activity against human leukemic lymphoblastic cells (CCRF-CEM) ChEMBL. 3162533
ID50 (functional) = 110 ng ml-1 In vitro antitumor activity against murine melanoma cells (B16 melanoma cells) ChEMBL. 3162533

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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