Detailed information for compound 1822721

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 389.535 | Formula: C21H35N5O2
  • H donors: 4 H acceptors: 4 LogP: 4.38 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCNc1ncc(c(n1)N[C@@H]1CC[C@H](CC1)O)C(=O)NC1CCCCC1
  • InChi: 1S/C21H35N5O2/c1-2-3-13-22-21-23-14-18(20(28)25-15-7-5-4-6-8-15)19(26-21)24-16-9-11-17(27)12-10-16/h14-17,27H,2-13H2,1H3,(H,25,28)(H2,22,23,24,26)/t16-,17-
  • InChiKey: SYMFPMGEVCPXSZ-QAQDUYKDSA-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 MER proto-oncogene, tyrosine kinase Starlite/ChEMBL References
Homo sapiens AXL receptor tyrosine kinase Starlite/ChEMBL References
Homo sapiens TYRO3 protein 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
Brugia malayi Immunoglobulin I-set domain containing protein 0.0021 0.3491 0.4789
Brugia malayi Immunoglobulin I-set domain containing protein 0.0017 0.1413 0.01
Brugia malayi Immunoglobulin I-set domain containing protein 0.0019 0.2361 0.2237
Schistosoma mansoni cell adhesion molecule 0.0021 0.3491 0.3238
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0018 0.1608 0.1608
Echinococcus granulosus titin 0.0017 0.1369 0.1369
Echinococcus multilocularis transfer RNA-Phe 0.0017 0.1369 0.1369
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0021 0.3491 0.3238
Loa Loa (eye worm) hypothetical protein 0.0025 0.58 1
Loa Loa (eye worm) CAMK/MLCK protein kinase 0.0021 0.3491 0.5988
Echinococcus granulosus roundabout 2 0.0021 0.3491 0.3491
Onchocerca volvulus 0.0017 0.1369 0.5
Loa Loa (eye worm) hypothetical protein 0.0017 0.1369 0.2302
Loa Loa (eye worm) projectin 0.0017 0.1369 0.2302
Schistosoma mansoni nephrin 0.0028 0.7878 0.9933
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0019 0.2361 0.4024
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0021 0.3491 0.3491
Echinococcus multilocularis roundabout 2 0.0032 1 1
Schistosoma mansoni cell adhesion molecule 0.0021 0.3491 0.3238
Echinococcus granulosus Down syndrome cell adhesion molecule 0.0017 0.1413 0.1413
Echinococcus multilocularis receptor type tyrosine protein phosphatase F 0.0021 0.3491 0.3491
Loa Loa (eye worm) hypothetical protein 0.0018 0.2122 0.361
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0017 0.1413 0.2379
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0021 0.3491 0.5988
Echinococcus granulosus contactin 0.0021 0.3491 0.3491
Schistosoma mansoni cell adhesion molecule 0.0028 0.7922 1
Brugia malayi Fibronectin type III domain containing protein 0.0025 0.58 1
Echinococcus granulosus titin 0.0017 0.1369 0.1369
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0017 0.1369 0.2302
Loa Loa (eye worm) hypothetical protein 0.0025 0.58 1
Echinococcus multilocularis roundabout 2 0.0021 0.3491 0.3491
Brugia malayi Immunoglobulin I-set domain containing protein 0.0025 0.58 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.2122 0.361
Brugia malayi hypothetical protein 0.0025 0.58 1
Onchocerca volvulus 0.0017 0.1369 0.5
Loa Loa (eye worm) CAMK/MLCK protein kinase 0.0017 0.1369 0.2302
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0018 0.1608 0.1608
Brugia malayi Immunoglobulin I-set domain containing protein 0.0021 0.3491 0.4789
Schistosoma mansoni ephrin receptor 0.0018 0.1608 0.0364
Echinococcus multilocularis roundabout 2 0.0021 0.3491 0.3491
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0015 0.0044 0.0044
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0021 0.3491 0.3491
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0017 0.1369 0.2302
Schistosoma mansoni nephrin 0.0021 0.3491 0.3238
Loa Loa (eye worm) CAMK protein kinase 0.0017 0.1369 0.2302
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0017 0.1369 0.2302
Echinococcus multilocularis titin 0.0017 0.1369 0.1369
Echinococcus multilocularis contactin neuroglian septate junction protein 0.0021 0.3491 0.3491
Loa Loa (eye worm) hypothetical protein 0.0017 0.1369 0.2302
Loa Loa (eye worm) hypothetical protein 0.0025 0.58 1
Echinococcus multilocularis neuroglian 0.0021 0.3491 0.3491
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0021 0.3491 0.3491
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0017 0.1369 0.1369
Onchocerca volvulus 0.0017 0.1369 0.5
Echinococcus multilocularis Down syndrome cell adhesion molecule 0.0017 0.1413 0.1413
Echinococcus granulosus roundabout 2 0.0021 0.3491 0.3491
Echinococcus granulosus nephrin 0.0017 0.1369 0.1369
Echinococcus granulosus neuroglian 0.0021 0.3491 0.3491
Brugia malayi Immunoglobulin I-set domain containing protein 0.0021 0.3491 0.4789
Schistosoma mansoni neuroglian 0.0021 0.3491 0.3238
Loa Loa (eye worm) hypothetical protein 0.0021 0.3491 0.5988

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.008 uM Inhibition of Mer kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay ChEMBL. 24219778
IC50 (binding) = 0.37 uM Inhibition of Tyro-3 kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay ChEMBL. 24219778
IC50 (binding) = 0.37 uM Inhibition of Axl kinase (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay ChEMBL. 24219778

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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