Detailed information for compound 1830578

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 796.911 | Formula: C42H52N8O8
  • H donors: 4 H acceptors: 6 LogP: 4.19 Rotable bonds: 17
    Rule of 5 violations (Lipinski): 2
  • SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc([nH]1)c1ccc(cc1)c1ccc(cc1)c1cnc([nH]1)[C@@H]1CC2(CN1C(=O)[C@H](C(C)C)NC(=O)OC)OCCO2)C(C)C
  • InChi: 1S/C42H52N8O8/c1-24(2)34(47-40(53)55-5)38(51)49-17-7-8-32(49)36-43-21-30(45-36)28-13-9-26(10-14-28)27-11-15-29(16-12-27)31-22-44-37(46-31)33-20-42(57-18-19-58-42)23-50(33)39(52)35(25(3)4)48-41(54)56-6/h9-16,21-22,24-25,32-35H,7-8,17-20,23H2,1-6H3,(H,43,45)(H,44,46)(H,47,53)(H,48,54)/t32-,33-,34-,35-/m0/s1
  • InChiKey: YMCAVGXTSCNFDE-BBACVFHCSA-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
Schistosoma mansoni receptor protein tyrosine phosphatase 0.0223 0.4639 0.4639
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0223 0.4639 0.4639
Schistosoma mansoni cell adhesion molecule 0.0223 0.4639 0.4639
Schistosoma mansoni titin 0.0227 0.4912 0.4912
Schistosoma mansoni nephrin 0.0223 0.4639 0.4639
Echinococcus multilocularis titin 0.0227 0.4912 0.4912
Onchocerca volvulus 0.0227 0.4912 1
Echinococcus multilocularis roundabout 2 0.0223 0.4639 0.4639
Echinococcus multilocularis contactin neuroglian septate junction protein 0.0223 0.4639 0.4639
Echinococcus multilocularis receptor type tyrosine protein phosphatase protein tyrosine phosphatase receptor type 0.0223 0.4639 0.4639
Schistosoma mansoni hypothetical protein 0.0223 0.4639 0.4639
Echinococcus granulosus neuroglian 0.0223 0.4639 0.4639
Echinococcus granulosus roundabout 2 0.0223 0.4639 0.4639
Echinococcus granulosus Fibronectin type III 0.0223 0.4639 0.4639
Trypanosoma cruzi Fibronectin type III domain containing protein, putative 0.0223 0.4639 0.5
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0223 0.4639 0.4639
Schistosoma mansoni nephrin 0.0223 0.4639 0.4639
Echinococcus granulosus Down syndrome cell adhesion molecule 0.0223 0.4639 0.4639
Echinococcus granulosus anosmin 1 0.0223 0.4639 0.4639
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0223 0.4639 0.4639
Echinococcus multilocularis Down syndrome cell adhesion molecule 0.0223 0.4639 0.4639
Echinococcus multilocularis Fibronectin type III domain containing protein 0.0223 0.4639 0.4639
Schistosoma mansoni factor for adipocyte differentiation 0.0223 0.4639 0.4639
Schistosoma mansoni serine/threonine protein kinase 0.0227 0.4912 0.4912
Echinococcus granulosus Netrin receptor DCC 0.0223 0.4639 0.4639
Brugia malayi protein unc-22 0.0227 0.4912 1
Echinococcus multilocularis receptor type tyrosine protein phosphatase F 0.0223 0.4639 0.4639
Echinococcus multilocularis Netrin receptor DCC 0.0223 0.4639 0.4639
Schistosoma mansoni ephrin receptor 0.0289 1 1
Echinococcus multilocularis cell adhesion molecule 0.0223 0.4639 0.4639
Echinococcus multilocularis roundabout 2 0.0223 0.4639 0.4639
Trypanosoma brucei Fibronectin type III domain containing protein, putative 0.0223 0.4639 0.5
Schistosoma mansoni protein tyrosine phosphatase 0.0223 0.4639 0.4639
Echinococcus granulosus titin 0.0227 0.4912 0.4912
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0223 0.4639 0.4639
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0223 0.4639 0.4639
Echinococcus granulosus receptor type tyrosine protein phosphatase zeta 0.0223 0.4639 0.4639
Echinococcus granulosus roundabout 2 0.0223 0.4639 0.4639
Brugia malayi Immunoglobulin I-set domain containing protein 0.0227 0.4912 1
Echinococcus granulosus fibronectin type III domain-containing protein 0.0223 0.4639 0.4639
Echinococcus granulosus nephrin 0.0223 0.4639 0.4639
Echinococcus multilocularis anosmin 1 0.0223 0.4639 0.4639
Echinococcus granulosus cell adhesion molecule 0.0223 0.4639 0.4639
Echinococcus multilocularis neuroglian 0.0223 0.4639 0.4639
Schistosoma mansoni tripartite motif protein trim9 0.0223 0.4639 0.4639
Echinococcus granulosus G1Y162 protein 0.0223 0.4639 0.4639
Echinococcus granulosus roundabout 2 0.0223 0.4639 0.4639
Schistosoma mansoni cell adhesion molecule 0.0223 0.4639 0.4639
Echinococcus multilocularis receptor type tyrosine protein phosphatase zeta 0.0223 0.4639 0.4639
Echinococcus multilocularis usherin 0.0223 0.4639 0.4639
Echinococcus granulosus Phosphotidylinositol phosphatase PTPRQ 0.0223 0.4639 0.4639
Echinococcus granulosus Fibronectin type III domain containing protein 0.0223 0.4639 0.4639
Schistosoma mansoni hemicentin 0.0223 0.4639 0.4639
Echinococcus multilocularis Netrin receptor DCC 0.0223 0.4639 0.4639
Echinococcus granulosus titin 0.0227 0.4912 0.4912
Schistosoma mansoni cell adhesion molecule 0.0223 0.4639 0.4639
Echinococcus multilocularis titin 0.0223 0.4639 0.4639
Schistosoma mansoni cell adhesion molecule 0.0223 0.4639 0.4639
Schistosoma mansoni factor for adipocyte differentiation 0.0223 0.4639 0.4639
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0223 0.4639 0.4639
Trypanosoma cruzi hypothetical protein, conserved 0.0223 0.4639 0.5
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0223 0.4639 0.4639
Echinococcus multilocularis roundabout 2 0.0223 0.4639 0.4639
Echinococcus granulosus Netrin receptor DCC 0.0223 0.4639 0.4639
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0223 0.4639 0.4639
Echinococcus multilocularis Receptor type tyrosine protein phosphatase O 0.0223 0.4639 0.4639
Schistosoma mansoni titin 0.0223 0.4639 0.4639
Echinococcus granulosus Phosphotidylinositol phosphatase PTPRQ 0.0223 0.4639 0.4639
Echinococcus multilocularis anosmin 1 0.0223 0.4639 0.4639
Schistosoma mansoni myosin-binding protein-related 0.0223 0.4639 0.4639
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0223 0.4639 0.4639
Schistosoma mansoni hypothetical protein 0.0223 0.4639 0.4639
Trypanosoma cruzi Fibronectin type III domain containing protein, putative 0.0223 0.4639 0.5
Echinococcus multilocularis Phosphotidylinositol phosphatase PTPRQ 0.0223 0.4639 0.4639
Leishmania major hypothetical protein, conserved 0.0223 0.4639 0.5
Echinococcus granulosus anosmin 1 0.0223 0.4639 0.4639
Echinococcus granulosus usherin 0.0223 0.4639 0.4639
Schistosoma mansoni factor for adipocyte differentiation 0.0223 0.4639 0.4639
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0289 1 1
Schistosoma mansoni neuroglian 0.0223 0.4639 0.4639
Loa Loa (eye worm) CAMK protein kinase 0.0227 0.4912 1
Echinococcus multilocularis anosmin 1 0.0223 0.4639 0.4639
Schistosoma mansoni titin 0.0223 0.4639 0.4639
Echinococcus granulosus EG95 0.0223 0.4639 0.4639
Echinococcus granulosus anosmin 1 0.0223 0.4639 0.4639
Schistosoma mansoni hypothetical protein 0.0223 0.4639 0.4639
Echinococcus granulosus contactin 0.0223 0.4639 0.4639
Echinococcus multilocularis Fibronectin, type III 0.0223 0.4639 0.4639
Loa Loa (eye worm) CAMK/MLCK protein kinase 0.0227 0.4912 1
Echinococcus multilocularis transfer RNA-Phe 0.0223 0.4639 0.4639
Schistosoma mansoni cell adhesion molecule 0.0223 0.4639 0.4639
Echinococcus multilocularis fibronectin type III domain-containing protein 0.0223 0.4639 0.4639
Loa Loa (eye worm) CAMK/MLCK protein kinase 0.0227 0.4912 1

Activities

Activity type Activity value Assay description Source Reference
Activity (ADMET) = 94 % Binding affinity to human serum albumin ChEMBL. 24568313
IC50 (ADMET) > 33 uM Inhibition of CYP3A4 (unknown origin) ChEMBL. 24568313
IC50 (ADMET) > 33 uM Inhibition of CYP2C19 (unknown origin) ChEMBL. 24568313
IC50 (ADMET) > 33 uM Inhibition of CYP2D6 (unknown origin) ChEMBL. 24568313
IC50 (ADMET) > 33 uM Inhibition of CYP2C9 (unknown origin) ChEMBL. 24568313
IC50 (ADMET) > 33 uM Inhibition of CYP1A2 (unknown origin) ChEMBL. 24568313
T1/2 (ADMET) >= 360 min Half life in human hepatocytes ChEMBL. 24568313

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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