Detailed information for compound 320182

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 584.79 | Formula: C33H52N4O5
  • H donors: 3 H acceptors: 5 LogP: 2.98 Rotable bonds: 15
    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(C)C)/C=C(/C(=O)N1CCCC[C@@H]1C(=O)O)\C)C
  • InChi: 1S/C33H52N4O5/c1-21(2)25(20-22(3)29(39)37-19-15-14-18-24(37)31(41)42)36(10)30(40)27(32(4,5)6)35-28(38)26(34-9)33(7,8)23-16-12-11-13-17-23/h11-13,16-17,20-21,24-27,34H,14-15,18-19H2,1-10H3,(H,35,38)(H,41,42)/b22-20+/t24-,25-,26-,27-/m1/s1
  • InChiKey: HYSCJPQPEGNNIN-ULOHSEQHSA-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
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.1252 1 1
Echinococcus multilocularis protein dispatched 1 0.0516 0.3493 0.3493
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.012 0 0.5
Giardia lamblia 3-hydroxy-3-methylglutaryl-coenzyme A reductase 0.0588 0.4128 0.5
Loa Loa (eye worm) hypothetical protein 0.0516 0.3493 0.3493
Echinococcus multilocularis sterol regulatory element binding protein 0.0516 0.3493 0.3493
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.1252 1 1
Echinococcus granulosus Protein patched homolog 1 0.0516 0.3493 0.3493
Echinococcus granulosus sterol regulatory element binding protein 0.0516 0.3493 0.3493
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.1252 1 1
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.1252 1 1
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0588 0.4128 1
Echinococcus granulosus Niemann Pick C1 protein 0.0516 0.3493 0.3493
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.1252 1 1
Echinococcus multilocularis protein patched 0.0516 0.3493 0.3493
Onchocerca volvulus 0.012 0 0.5
Echinococcus multilocularis Niemann Pick C1 protein 0.0516 0.3493 0.3493
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.1252 1 1
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0516 0.3493 0.3493
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0169 0.0433 0.5
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0169 0.0433 0.5
Schistosoma mansoni patched 1 0.0516 0.3493 0.3493
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0588 0.4128 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0169 0.0433 0.5
Brugia malayi CHE-14 protein 0.0516 0.3493 0.3493
Loa Loa (eye worm) hypothetical protein 0.1252 1 1
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0516 0.3493 0.3493
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.012 0 0.5
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.1252 1 1
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0588 0.4128 1
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.1252 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 64 nM Compound was tested for cytotoxicity against paclitaxel sensitive KB-3-1 cell line ChEMBL. 15261301
IC50 (functional) = 64 nM Compound was tested for cytotoxicity against paclitaxel sensitive KB-3-1 cell line ChEMBL. 15261301
IC50 (functional) = 270 nM Compound was tested for cytotoxicity against paclitaxel resistant KB-8-5 cell line expressing P-glycoprotein ChEMBL. 15261301
IC50 (functional) = 270 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 resistant KB-V1 cell line expressing P-glycoprotein ChEMBL. 15261301
Inhibition (functional) = 89 % Compound was evaluated for the ability to inhibit cell-free tubulin polymerisation at 0.5 uM ChEMBL. 15261301
Inhibition (functional) = 89 % 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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