Detailed information for compound 1666955

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 462.634 | Formula: C26H38N8
  • H donors: 3 H acceptors: 3 LogP: 3.4 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCNc1ncc2c(n1)n(C[C@@H]1CC[C@H](CC1)N)nc2c1ccc(cc1)N1CCNCC1
  • InChi: 1S/C26H38N8/c1-2-3-12-29-26-30-17-23-24(20-6-10-22(11-7-20)33-15-13-28-14-16-33)32-34(25(23)31-26)18-19-4-8-21(27)9-5-19/h6-7,10-11,17,19,21,28H,2-5,8-9,12-16,18,27H2,1H3,(H,29,30,31)/t19-,21-
  • InChiKey: KSZDMKRJEQNXAQ-XUTJKUGGSA-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 TYRO3 protein tyrosine kinase Starlite/ChEMBL References
Homo sapiens AXL receptor tyrosine kinase Starlite/ChEMBL References
Homo sapiens MER proto-oncogene, tyrosine kinase Starlite/ChEMBL 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
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0021 0.3922 0.4866
Schistosoma mansoni serine/threonine protein kinase 0.0017 0.194 0.2407
Trypanosoma cruzi Fibronectin type III domain containing protein, putative 0.0014 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0017 0.194 0.3192
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0019 0.2866 0.4715
Echinococcus multilocularis roundabout 2 0.0021 0.3922 0.3922
Trypanosoma cruzi Fibronectin type III domain containing protein, putative 0.0014 0 0.5
Loa Loa (eye worm) projectin 0.0017 0.194 0.3192
Trypanosoma cruzi hypothetical protein, conserved 0.0014 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0025 0.6078 1
Echinococcus multilocularis receptor type tyrosine protein phosphatase F 0.0021 0.3922 0.3922
Leishmania major hypothetical protein, conserved 0.0014 0 0.5
Schistosoma mansoni nephrin 0.0028 0.8018 0.9949
Brugia malayi Fibronectin type III domain containing protein 0.0025 0.6078 1
Echinococcus multilocularis Down syndrome cell adhesion molecule 0.0017 0.1982 0.1982
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0017 0.194 0.3192
Echinococcus granulosus titin 0.0017 0.194 0.194
Brugia malayi hypothetical protein 0.0025 0.6078 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.0017 0.194 0.3192
Schistosoma mansoni ephrin receptor 0.0018 0.2163 0.2684
Echinococcus multilocularis roundabout 2 0.0032 1 1
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0017 0.194 0.194
Brugia malayi Immunoglobulin I-set domain containing protein 0.0017 0.194 0.3192
Echinococcus granulosus neuroglian 0.0015 0.0662 0.0662
Loa Loa (eye worm) CAMK/MLCK protein kinase 0.0017 0.194 0.3192
Loa Loa (eye worm) hypothetical protein 0.0018 0.2643 0.4349
Echinococcus multilocularis titin 0.0017 0.194 0.194
Schistosoma mansoni nephrin 0.0021 0.3922 0.4866
Echinococcus granulosus contactin 0.0021 0.3922 0.3922
Brugia malayi Immunoglobulin I-set domain containing protein 0.0017 0.194 0.3192
Brugia malayi Immunoglobulin I-set domain containing protein 0.0021 0.3922 0.6452
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0018 0.2163 0.2163
Schistosoma mansoni cell adhesion molecule 0.0017 0.194 0.2407
Echinococcus granulosus twitchin 0.0015 0.0662 0.0662
Brugia malayi Immunoglobulin I-set domain containing protein 0.0025 0.6078 1
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0017 0.1982 0.326
Onchocerca volvulus 0.0017 0.194 1
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0021 0.3922 0.3922
Echinococcus granulosus Down syndrome cell adhesion molecule 0.0017 0.1982 0.1982
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0021 0.3922 0.6452
Schistosoma mansoni cell adhesion molecule 0.0021 0.3922 0.4866
Onchocerca volvulus 0.0017 0.194 1
Schistosoma mansoni titin 0.0017 0.194 0.2407
Schistosoma mansoni titin 0.0017 0.194 0.2407
Schistosoma mansoni neuroglian 0.0021 0.3922 0.4866
Schistosoma mansoni cell adhesion molecule 0.0021 0.3922 0.4866
Echinococcus multilocularis roundabout 2 0.0021 0.3922 0.3922
Brugia malayi Immunoglobulin I-set domain containing protein 0.0017 0.194 0.3192
Schistosoma mansoni myosin-binding protein-related 0.0017 0.194 0.2407
Schistosoma mansoni cell adhesion molecule 0.0028 0.806 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.0019 0.2866 0.4715
Brugia malayi Immunoglobulin I-set domain containing protein 0.0021 0.3922 0.6452
Brugia malayi Immunoglobulin I-set domain containing protein 0.0017 0.194 0.3192
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0017 0.194 0.3192
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0021 0.3922 0.3922
Brugia malayi Immunoglobulin I-set domain containing protein 0.0017 0.1982 0.326
Echinococcus granulosus titin 0.0017 0.194 0.194
Brugia malayi protein unc-22 0.0017 0.194 0.3192
Loa Loa (eye worm) hypothetical protein 0.0018 0.2643 0.4349
Echinococcus multilocularis transfer RNA-Phe 0.0017 0.194 0.194
Echinococcus multilocularis neuroglian 0.0021 0.3922 0.3922
Loa Loa (eye worm) hypothetical protein 0.0025 0.6078 1
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0021 0.3922 0.3922
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0015 0.0703 0.0703
Echinococcus granulosus roundabout 2 0.0021 0.3922 0.3922
Loa Loa (eye worm) hypothetical protein 0.0015 0.0703 0.1156
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0018 0.2163 0.2163
Brugia malayi Immunoglobulin I-set domain containing protein 0.0017 0.194 0.3192
Loa Loa (eye worm) hypothetical protein 0.0021 0.3922 0.6452
Echinococcus granulosus neuroglian 0.0021 0.3922 0.3922
Echinococcus granulosus nephrin 0.0017 0.194 0.194
Loa Loa (eye worm) hypothetical protein 0.0017 0.194 0.3192
Loa Loa (eye worm) CAMK protein kinase 0.0017 0.194 0.3192
Schistosoma mansoni hypothetical protein 0.0017 0.194 0.2407
Echinococcus granulosus roundabout 2 0.0021 0.3922 0.3922
Brugia malayi Immunoglobulin I-set domain containing protein 0.0021 0.3922 0.6452
Echinococcus multilocularis neuroglian 0.0015 0.0662 0.0662
Schistosoma mansoni hemicentin 0.0017 0.194 0.2407
Schistosoma mansoni cell adhesion molecule 0.0017 0.194 0.2407
Echinococcus multilocularis contactin neuroglian septate junction protein 0.0021 0.3922 0.3922
Onchocerca volvulus 0.0017 0.194 1
Trypanosoma brucei Fibronectin type III domain containing protein, putative 0.0014 0 0.5
Brugia malayi Immunoglobulin I-set domain containing protein 0.0017 0.194 0.3192
Loa Loa (eye worm) CAMK/MLCK protein kinase 0.0021 0.3922 0.6452
Loa Loa (eye worm) hypothetical protein 0.0025 0.6078 1
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0017 0.194 0.3192

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.25 nM Inhibition of Mer expressed in Escherichia coli BL21 (DE3) cells using EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluid capillary electrophoresis assay ChEMBL. 22662287
IC50 (binding) = 2.9 nM Inhibition of Tyro3 using EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluid capillary electrophoresis assay ChEMBL. 22662287
IC50 (binding) = 4 nM Inhibition of Axl using KKKKEEIYFFF-CONH2 as substrate after 180 mins by microfluid capillary electrophoresis assay ChEMBL. 22662287
Ki (binding) = 0.73 nM Inhibition of Mer using EFPIYDFLPAKKK-CONH2 as substrate by Michaelis-Menten equation ChEMBL. 22662287

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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