Detailed information for compound 321960

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 530.699 | Formula: C29H46N4O5
  • H donors: 3 H acceptors: 5 LogP: 2.03 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: CN[C@@H](C(c1ccccc1)(C)C)C(=O)N[C@@H](C(C)(C)C)C(=O)N([C@H](C(=O)N1CCC[C@@H]1C(=O)O)C(C)C)C
  • InChi: 1S/C29H46N4O5/c1-18(2)21(25(35)33-17-13-16-20(33)27(37)38)32(9)26(36)23(28(3,4)5)31-24(34)22(30-8)29(6,7)19-14-11-10-12-15-19/h10-12,14-15,18,20-23,30H,13,16-17H2,1-9H3,(H,31,34)(H,37,38)/t20-,21+,22-,23-/m1/s1
  • InChiKey: LTYVUHJPBORWCJ-KAOXLYBCSA-N  

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
Echinococcus granulosus jumonji domain containing protein 0.0042 0.0019 0.0019
Mycobacterium tuberculosis Probable thymidine phosphorylase DeoA (tdrpase) (pyrimidine phosphorylase) 0.6366 1 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0053 0.0035 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0037 0.001 0.1976
Echinococcus multilocularis lysine specific demethylase 5A 0.0037 0.001 0.001
Onchocerca volvulus Alhambra homolog 0.003 0 0.5
Schistosoma mansoni jumonji/arid domain-containing protein 0.0037 0.001 0.1313
Mycobacterium leprae Probable anthranilate phosphoribosyltransferase TrpD 0.1797 0.2788 0.5
Brugia malayi hypothetical protein 0.0034 0.0006 0.0543
Toxoplasma gondii LsmAD domain-containing protein 0.0053 0.0035 1
Loa Loa (eye worm) hypothetical protein 0.0052 0.0034 0.6709
Schistosoma mansoni jumonji domain containing protein 0.0079 0.0077 1
Brugia malayi hypothetical protein 0.0053 0.0035 0.3254
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0099 0.0109 0.0109
Trypanosoma cruzi PAB1-binding protein , putative 0.0053 0.0035 0.5
Leishmania major hypothetical protein, conserved 0.0053 0.0035 0.5
Loa Loa (eye worm) jmjC domain-containing protein 0.0063 0.0051 1
Brugia malayi jmjC domain containing protein 0.0037 0.001 0.0925
Giardia lamblia PHD finger protein 15 0.003 0 0.5
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0099 0.0109 0.0109
Plasmodium vivax ataxin-2 like protein, putative 0.0053 0.0035 1
Echinococcus granulosus lysine specific demethylase 5A 0.0037 0.001 0.001
Trypanosoma cruzi PAB1-binding protein , putative 0.0053 0.0035 0.5
Brugia malayi jmjC domain containing protein 0.0099 0.0109 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0037 0.001 0.1313
Loa Loa (eye worm) hypothetical protein 0.0053 0.0035 0.6952
Plasmodium falciparum ataxin-2 like protein, putative 0.0053 0.0035 1
Echinococcus multilocularis jumonji domain containing protein 0.0042 0.0019 0.0019
Trypanosoma brucei PAB1-binding protein , putative 0.0053 0.0035 0.5
Echinococcus multilocularis thymidine phosphorylase 0.6366 1 1
Mycobacterium ulcerans thymidine phosphorylase 0.6366 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 3000 nM Compound was tested for cytotoxicity against paclitaxel sensitive KB-3-1 cell line ChEMBL. 15261301
IC50 (functional) > 3000 nM Compound was tested for cytotoxicity against paclitaxel resistant KB-8-5 cell line expressing P-glycoprotein ChEMBL. 15261301
IC50 (functional) > 3000 nM Compound was tested for cytotoxicity against paclitaxel resistant KB-V1 cell line expressing P-glycoprotein ChEMBL. 15261301
IC50 (functional) > 3000 nM Compound was tested for cytotoxicity against paclitaxel sensitive KB-3-1 cell line ChEMBL. 15261301
IC50 (functional) > 3000 nM Compound was tested for cytotoxicity against paclitaxel resistant KB-8-5 cell line expressing P-glycoprotein ChEMBL. 15261301
IC50 (functional) > 3000 nM Compound was tested for cytotoxicity against paclitaxel resistant KB-V1 cell line expressing P-glycoprotein ChEMBL. 15261301
Inhibition (functional) = 27 % Compound was evaluated for the ability to inhibit cell-free tubulin polymerisation at 0.5 uM ChEMBL. 15261301
Inhibition (functional) = 27 % Compound was evaluated for the ability to inhibit cell-free tubulin polymerisation at 0.5 uM ChEMBL. 15261301

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 15261301

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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