Detailed information for compound 376176

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1350.52 | Formula: C67H91N13O17
  • H donors: 6 H acceptors: 13 LogP: 4.07 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 4
  • SMILES: O=C1N[C@H](C(C)C)C(=O)N2CCC[C@@H]2C(=O)N(C)CC(=O)N([C@H](C(=O)O[C@@H]([C@@H]1NC(=O)c1c/c(=N/Cc2ccco2)/c(c2c1nc1c(C(=O)N[C@@H]3[C@H](C)OC(=O)[C@@H](C(C)C)N(C)C(=O)CN(C(=O)[C@H]4N(C(=O)[C@@H](NC3=O)C(C)C)CCC4)C)c(N)c(c(c1o2)C)O)C)C)C(C)C)C
  • InChi: 1S/C67H91N13O17/c1-30(2)47-64(90)79-23-17-21-41(79)62(88)75(13)28-43(81)77(15)53(32(5)6)66(92)95-36(11)49(60(86)71-47)73-58(84)39-26-40(69-27-38-20-19-25-94-38)34(9)56-51(39)70-52-45(46(68)55(83)35(10)57(52)97-56)59(85)74-50-37(12)96-67(93)54(33(7)8)78(16)44(82)29-76(14)63(89)42-22-18-24-80(42)65(91)48(31(3)4)72-61(50)87/h19-20,25-26,30-33,36-37,41-42,47-50,53-54,83H,17-18,21-24,27-29,68H2,1-16H3,(H,71,86)(H,72,87)(H,73,84)(H,74,85)/b69-40-/t36-,37+,41-,42+,47-,48+,49+,50-,53+,54-/m1/s1
  • InChiKey: OZJVJOXWUWAWGA-XHABIIGFSA-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 0.0294 0.8165 0.8165
Trypanosoma cruzi cytochrome P450, putative 0.0055 0 0.5
Brugia malayi Sema domain containing protein 0.0123 0.2331 0.2331
Loa Loa (eye worm) hypothetical protein 0.0123 0.2331 0.2331
Trypanosoma cruzi cytochrome P450, putative 0.0055 0 0.5
Echinococcus multilocularis plexin a4 0.0348 1 1
Brugia malayi hypothetical protein 0.0123 0.2331 0.2331
Loa Loa (eye worm) hypothetical protein 0.0123 0.2331 0.2331
Echinococcus granulosus plexin a4 0.0348 1 1
Brugia malayi hypothetical protein 0.0123 0.2331 0.2331
Loa Loa (eye worm) sema domain-containing protein 0.0123 0.2331 0.2331
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0055 0 0.5
Onchocerca volvulus 0.0294 0.8165 1
Loa Loa (eye worm) hypothetical protein 0.0171 0.3978 0.3978
Brugia malayi Sema domain containing protein 0.0123 0.2331 0.2331
Schistosoma mansoni plexin 0.0171 0.3978 0.2822
Trypanosoma brucei cytochrome P450, putative 0.0055 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0123 0.2331 0.2331
Entamoeba histolytica protein kinase domain containing protein 0.0068 0.0469 0.5
Loa Loa (eye worm) plexin A 0.0348 1 1
Entamoeba histolytica tyrosin kinase, putative 0.0068 0.0469 0.5
Loa Loa (eye worm) hypothetical protein 0.0123 0.2331 0.2331
Leishmania major cytochrome p450-like protein 0.0055 0 0.5
Schistosoma mansoni hypothetical protein 0.0171 0.3978 0.2822
Loa Loa (eye worm) hypothetical protein 0.0123 0.2331 0.2331
Brugia malayi Plexin repeat family protein 0.0294 0.8165 0.8165
Loa Loa (eye worm) hypothetical protein 0.0123 0.2331 0.2331
Loa Loa (eye worm) sema domain-containing protein 0.0123 0.2331 0.2331
Schistosoma mansoni plexin 0.0294 0.8165 1

Activities

Activity type Activity value Assay description Source Reference
Bapp (binding) = 0.055 Apparent number of binding sites per base pairs in DNA ChEMBL. 6169834
Delta Tm (ADMET) = 5.8 Thermal denaturation (deltaTm) of compound against calf thymus DNA was measured ChEMBL. 6169834
ED50 (functional) = 0.81 uM Concentration required for 50% inhibition of incorporation of labeled uridine by P388 cells for the synthesis of RNA (in vitro) ChEMBL. 6169834
ED50 (functional) = 0.81 uM Concentration required for 50% inhibition of incorporation of labeled uridine by P388 cells for the synthesis of RNA (in vitro) ChEMBL. 6169834
ED50 (functional) = 2.45 uM Concentration required for 50% inhibition of incorporation of labeled thymidine by p388 cells for synthesis of DNA (in vitro) ChEMBL. 6169834
ED50 (functional) = 2.45 uM Concentration required for 50% inhibition of incorporation of labeled thymidine by p388 cells for synthesis of DNA (in vitro) ChEMBL. 6169834
K app (binding) = 3800000 M-1 Apparent binding constant calf thymus DNA-drug complex ChEMBL. 6169834

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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