Detailed information for compound 455940

Basic information

Technical information
  • TDR Targets ID: 455940
  • Name: [(3R,5S,6R,7S,8E,10S,11S,12Z,14E)-21-ethoxy-6 -hydroxy-5,11-dimethoxy-3,7,9,15-tetramethyl- 16,20,22-trioxo-17-azabicyclo[16.3.1]docosa-1 (21),8,12,14,18-pentaen-10-yl] carbamate
  • MW: 574.662 | Formula: C30H42N2O9
  • H donors: 3 H acceptors: 5 LogP: 2.35 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCOC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)/[C@@H]([C@H](/C=C\C=C(\C(=O)NC(=CC1=O)C2=O)/C)OC)OC(=O)N
  • InChi: 1S/C30H42N2O9/c1-8-40-28-20-12-16(2)13-24(39-7)25(34)18(4)14-19(5)27(41-30(31)37)23(38-6)11-9-10-17(3)29(36)32-21(26(20)35)15-22(28)33/h9-11,14-16,18,23-25,27,34H,8,12-13H2,1-7H3,(H2,31,37)(H,32,36)/b11-9-,17-10+,19-14+/t16-,18+,23+,24+,25-,27+/m1/s1
  • InChiKey: ULWQMCPTOZABCL-PAHZSGLVSA-N  


Substructure search Similarity search

Network

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Synonyms

  • carbamic acid [(3R,5S,6R,7S,8E,10S,11S,12Z,14E)-21-ethoxy-6-hydroxy-5,11-dimethoxy-3,7,9,15-tetramethyl-16,20,22-trioxo-17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-pentaen-10-yl] ester
  • carbamic acid [(3R,5S,6R,7S,8E,10S,11S,12Z,14E)-21-ethoxy-6-hydroxy-16,20,22-triketo-5,11-dimethoxy-3,7,9,15-tetramethyl-17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-pentaen-10-yl] ester

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
Entamoeba histolytica ABC transporter, putative 0.0029 0.0031 0.5
Entamoeba histolytica ATP-binding cassette protein, putative 0.0029 0.0031 0.5
Loa Loa (eye worm) hypothetical protein 0.0029 0.0031 0.0031
Giardia lamblia Multidrug resistance-associated protein 1 0.0029 0.0031 1
Trypanosoma brucei multidrug resistance-associated protein, putative 0.0029 0.0031 0.5
Echinococcus granulosus p2X purinoceptor 4 0.0131 0.0506 1
Entamoeba histolytica ATP-binding cassette protein, putative 0.0029 0.0031 0.5
Echinococcus multilocularis p2X purinoceptor 4 0.0131 0.0506 1
Trypanosoma brucei p-glycoprotein 0.0029 0.0031 0.5
Leishmania major ATP-binding cassette protein subfamily C, member 1, putative 0.0029 0.0031 0.5
Schistosoma mansoni P2X receptor subunit 0.0131 0.0506 1
Brugia malayi multidrug resistance related protein 1 0.0029 0.0031 0.5
Giardia lamblia Multidrug resistance-associated protein 1 0.0029 0.0031 1
Trypanosoma cruzi multidrug resistance-associated protein, putative 0.0029 0.0031 0.5
Echinococcus multilocularis p2X purinoceptor 4 0.0131 0.0506 1
Trypanosoma cruzi multidrug resistance protein E, putative 0.0029 0.0031 0.5
Loa Loa (eye worm) inward rectifying k channel family protein 1 0.2163 1 1
Schistosoma mansoni P2X receptor subunit 0.0131 0.0506 1
Schistosoma mansoni P2X receptor subunit 0.0131 0.0506 1
Loa Loa (eye worm) hypothetical protein 0.2163 1 1
Entamoeba histolytica ATP-binding cassette protein, putative 0.0029 0.0031 0.5
Giardia lamblia ABC transporter, putative 0.0029 0.0031 1
Giardia lamblia MRP-like ABC transporter 0.0029 0.0031 1
Echinococcus multilocularis p2X purinoceptor 4 0.0131 0.0506 1
Echinococcus granulosus p2X purinoceptor 4 0.0131 0.0506 1
Brugia malayi ABC transporter transmembrane region family protein 0.0029 0.0031 0.5
Leishmania major ABC-thiol transporter 0.0029 0.0031 0.5
Leishmania major p-glycoprotein e 0.0029 0.0031 0.5
Loa Loa (eye worm) hypothetical protein 0.0029 0.0031 0.0031
Echinococcus granulosus p2X purinoceptor 4 0.0131 0.0506 1
Leishmania major pentamidine resistance protein 1 0.0029 0.0031 0.5
Trypanosoma brucei multidrug resistance-associated protein, putative 0.0029 0.0031 0.5
Schistosoma mansoni P2X receptor subunit 0.0131 0.0506 1
Trypanosoma brucei multidrug resistance protein E 0.0029 0.0031 0.5
Entamoeba histolytica hypothetical protein 0.0029 0.0031 0.5
Loa Loa (eye worm) ABC transporter transmembrane region family protein 0.0029 0.0031 0.0031
Loa Loa (eye worm) hypothetical protein 0.0029 0.003 0.003
Entamoeba histolytica multidrug resistance protein, putative 0.0029 0.0031 0.5
Loa Loa (eye worm) hypothetical protein 0.2163 1 1
Leishmania major ATP-binding cassette protein subfamily C, member 2, putative 0.0029 0.0031 0.5
Leishmania major ATP-binding cassette protein subfamily C, member 6, putative 0.0029 0.0031 0.5
Trypanosoma cruzi multidrug resistance-associated protein, putative 0.0029 0.0031 0.5
Entamoeba histolytica ATP-binding cassette protein, putative 0.0029 0.0031 0.5
Toxoplasma gondii hypothetical protein 0.2163 1 1
Leishmania major ATP-binding cassette protein subfamily C, member 5, putative 0.0029 0.0031 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 100 % Neuroprotective activity against paclitaxel-induced toxicity in mouse P19 derived neurons assessed as cell viability at 1 nM ChEMBL. 17442565
Activity (functional) = 113 % Cell viability of mouse P19 derived neurons at 1 nM by XTT reduction assay relative to control ChEMBL. 17442565
IC50 (functional) = 0.1 uM Cytotoxicity against mouse P19 cells after 18 hrs ChEMBL. 17442565
IC50 (functional) = 0.1 uM Cytotoxicity against mouse P19 cells after 18 hrs ChEMBL. 17442565
IC50 (ADMET) = 1.6 uM Neurotoxicity against mouse P19 derived neurons after 18 hrs ChEMBL. 17442565

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23 17442565

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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