Detailed information for compound 2131932

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 518.348 | Formula: C29H42N8O
  • H donors: 3 H acceptors: 3 LogP: 2.5 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1CCN(CC1)Cc1ccc(cc1)c1cn2c3c1cnc(n3)NCCCCCCNC(=O)[C@H](CCC2)N
  • InChi: InChI=1S/C29H42N8O/c1-35-15-17-36(18-16-35)20-22-8-10-23(11-9-22)25-21-37-14-6-7-26(30)28(38)31-12-4-2-3-5-13-32-29-33-19-24(25)27(37)34-29/h8-11,19,21,26H,2-7,12-18,20,30H2,1H3,(H,31,38)(H,32,33,34)/t26-/m0/s1
  • InChiKey: VNERMGVCIRNEMM-SANMLTNESA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens fms-related tyrosine kinase 3 References
Homo sapiens AXL receptor tyrosine kinase References
Homo sapiens TYRO3 protein tyrosine kinase References
Homo sapiens MER proto-oncogene, tyrosine kinase References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum IPR008957,Fibronectin, type III-like fold,domain-containing Get druggable targets OG5_132328 All targets in OG5_132328
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) immunoglobulin I-set domain-containing protein 0.0017 0.0023 0.0029
Loa Loa (eye worm) hypothetical protein 0.003 0.38 0.4844
Schistosoma mansoni cell adhesion molecule 0.0021 0.1089 0.1219
Echinococcus multilocularis contactin neuroglian septate junction protein 0.0021 0.1089 0.1089
Schistosoma mansoni neuroglian 0.0021 0.1089 0.1219
Schistosoma mansoni Neurotrimin precursor (hNT) 0.003 0.38 0.4253
Onchocerca volvulus 0.0017 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0044 0.7844 1
Echinococcus granulosus neuroglian 0.0021 0.1089 0.1089
Echinococcus multilocularis neuroglian 0.0021 0.1089 0.1089
Echinococcus granulosus roundabout 2 0.0021 0.1089 0.1089
Echinococcus multilocularis basement membrane specific heparan sulfate 0.003 0.38 0.38
Brugia malayi Fibronectin type III domain containing protein 0.0044 0.7844 1
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0034 0.4889 0.4889
Onchocerca volvulus 0.0017 0 0.5
Echinococcus granulosus Immunoglobulin 0.003 0.38 0.38
Onchocerca volvulus 0.0017 0 0.5
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0039 0.6584 0.8394
Loa Loa (eye worm) hypothetical protein 0.0037 0.5956 0.7593
Schistosoma mansoni nephrin 0.0047 0.8911 0.9975
Loa Loa (eye worm) CAMK/MLCK protein kinase 0.0021 0.1089 0.1389
Schistosoma mansoni vesicular amine transporter 0.003 0.38 0.4253
Echinococcus multilocularis neuroglian 0.0034 0.4866 0.4866
Echinococcus granulosus neuroglian 0.0034 0.4866 0.4866
Brugia malayi Immunoglobulin I-set domain containing protein 0.0044 0.7844 1
Echinococcus multilocularis receptor type tyrosine protein phosphatase F 0.0021 0.1089 0.1089
Brugia malayi Immunoglobulin I-set domain containing protein 0.0017 0.0023 0.0029
Loa Loa (eye worm) hypothetical protein 0.0021 0.1089 0.1389
Loa Loa (eye worm) hypothetical protein 0.0037 0.5956 0.7593
Loa Loa (eye worm) hypothetical protein 0.003 0.38 0.4844
Brugia malayi Immunoglobulin I-set domain containing protein 0.0021 0.1089 0.1389
Echinococcus granulosus Down syndrome cell adhesion molecule 0.0017 0.0023 0.0023
Echinococcus multilocularis Down syndrome cell adhesion molecule 0.0017 0.0023 0.0023
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0021 0.1089 0.1389
Loa Loa (eye worm) hypothetical protein 0.0034 0.4889 0.6233
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0021 0.1089 0.1089
Brugia malayi Immunoglobulin I-set domain containing protein 0.0039 0.6584 0.8394
Loa Loa (eye worm) hypothetical protein 0.0044 0.7844 1
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0021 0.1089 0.1219
Schistosoma mansoni ephrin receptor 0.0019 0.0629 0.0704
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0021 0.1089 0.1089
Brugia malayi Immunoglobulin I-set domain containing protein 0.0021 0.1089 0.1389
Echinococcus multilocularis Immunoglobulin 0.003 0.38 0.38
Echinococcus multilocularis roundabout 2 0.0021 0.1089 0.1089
Brugia malayi hypothetical protein 0.0044 0.7844 1
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0019 0.0629 0.0629
Echinococcus multilocularis Immunoglobulin 0.003 0.38 0.38
Echinococcus granulosus contactin 0.0021 0.1089 0.1089
Loa Loa (eye worm) hypothetical protein 0.003 0.38 0.4844
Echinococcus multilocularis roundabout 2 0.0051 1 1
Schistosoma mansoni cell adhesion molecule 0.0021 0.1089 0.1219
Echinococcus multilocularis roundabout 2 0.0021 0.1089 0.1089
Echinococcus granulosus twitchin 0.0034 0.4866 0.4866
Loa Loa (eye worm) hypothetical protein 0.0044 0.7844 1
Echinococcus granulosus defective proboscis extension response 0.003 0.38 0.38
Brugia malayi Immunoglobulin I-set domain containing protein 0.0021 0.1089 0.1389
Echinococcus granulosus roundabout 2 0.0021 0.1089 0.1089
Schistosoma mansoni cell adhesion molecule 0.0047 0.8933 1
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.003 0.38 0.4253
Schistosoma mansoni nephrin 0.0021 0.1089 0.1219
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0019 0.0629 0.0629
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0021 0.1089 0.1089

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) > 1000 nM Inhibition of human MerTK kinase domain (1585 to 3000 residues) expressed in HEK293 cells co-expressing rat EGFR LBD assessed as inhibition of EGF-stimulated MerTK phosphorylation preincubated for 30 mins followed by EGF stimulation for 15 mins by ELISA LITERATURE. 27994735
IC50 (binding) = 17 nM Inhibition of MerTK (unknown origin) by microfluidic capillary electrophoresis assay LITERATURE. 27994735
IC50 (binding) = 100 nM Inhibition of Flt3 (unknown origin) by microfluidic capillary electrophoresis assay LITERATURE. 27994735
IC50 (binding) = 110 nM Inhibition of Tyro3 (unknown origin) by microfluidic capillary electrophoresis assay LITERATURE. 27994735
IC50 (binding) = 300 nM Inhibition of Axl (unknown origin) by microfluidic capillary electrophoresis assay LITERATURE. 27994735

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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