Detailed information for compound 1822724

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 413.513 | Formula: C22H31N5O3
  • H donors: 4 H acceptors: 4 LogP: 4.1 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCNc1ncc(c(n1)N[C@@H]1CC[C@H](CC1)O)C(=O)Nc1cccc(c1)OC
  • InChi: 1S/C22H31N5O3/c1-3-4-12-23-22-24-14-19(20(27-22)25-15-8-10-17(28)11-9-15)21(29)26-16-6-5-7-18(13-16)30-2/h5-7,13-15,17,28H,3-4,8-12H2,1-2H3,(H,26,29)(H2,23,24,25,27)/t15-,17-
  • InChiKey: AXMGRXURKXGCPI-JCNLHEQBSA-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 MER proto-oncogene, tyrosine kinase Starlite/ChEMBL References
Homo sapiens AXL receptor 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
Echinococcus granulosus contactin 0.0021 0.172 0.172
Echinococcus multilocularis receptor type tyrosine protein phosphatase F 0.0021 0.172 0.172
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0024 0.2482 0.2482
Loa Loa (eye worm) hypothetical protein 0.0024 0.2482 0.2466
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0024 0.2482 0.1938
Brugia malayi Nuclear hormone receptor family member nhr-3 0.005 1 1
Loa Loa (eye worm) projectin 0.0017 0.0675 0.0654
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0026 0.3287 0.2801
Loa Loa (eye worm) hypothetical protein 0.0024 0.2482 0.2466
Loa Loa (eye worm) hypothetical protein 0.0026 0.3287 0.3272
Loa Loa (eye worm) hypothetical protein 0.0024 0.2482 0.2466
Echinococcus multilocularis roundabout 2 0.0021 0.172 0.172
Loa Loa (eye worm) hypothetical protein 0.0025 0.2858 0.2842
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0024 0.2482 0.2482
Echinococcus granulosus FTZ F1 alpha 0.005 1 1
Brugia malayi nuclear receptor RXR 0.0024 0.2482 0.1938
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.005 1 1
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0026 0.3287 0.3272
Loa Loa (eye worm) hypothetical protein 0.005 1 1
Schistosoma mansoni RAR-like nuclear receptor 0.005 1 1
Loa Loa (eye worm) hypothetical protein 0.005 1 1
Echinococcus granulosus titin 0.0017 0.0675 0.0675
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0026 0.3287 0.3287
Echinococcus multilocularis transfer RNA-Phe 0.0017 0.0675 0.0675
Loa Loa (eye worm) hypothetical protein 0.005 1 1
Loa Loa (eye worm) hypothetical protein 0.0025 0.2858 0.2842
Schistosoma mansoni thyroid hormone receptor 0.005 1 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.3287 0.3272
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0024 0.2482 0.1938
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.005 1 1
Brugia malayi nuclear receptor RXR 0.0026 0.3287 0.2801
Schistosoma mansoni nuclear receptor 0.0024 0.2482 0.1938
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0024 0.2482 0.2482
Echinococcus multilocularis titin 0.0017 0.0675 0.0675
Loa Loa (eye worm) hypothetical protein 0.0018 0.1046 0.1026
Brugia malayi Immunoglobulin I-set domain containing protein 0.0019 0.1163 0.0524
Loa Loa (eye worm) CAMK/MLCK protein kinase 0.0017 0.0675 0.0654
Loa Loa (eye worm) hypothetical protein 0.0024 0.2482 0.2466
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.005 1 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.0025 0.2858 0.2341
Brugia malayi Fibronectin type III domain containing protein 0.0025 0.2858 0.2341
Onchocerca volvulus 0.005 1 1
Brugia malayi conserved hypotetical protein 0.0024 0.2482 0.1938
Schistosoma mansoni nuclear hormone receptor 0.005 1 1
Brugia malayi Nuclear hormone receptor E75 0.0024 0.2482 0.1938
Schistosoma mansoni nephrin 0.0021 0.172 0.1121
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.005 1 1
Brugia malayi Nuclear hormone receptor E75 0.0024 0.2482 0.1938
Loa Loa (eye worm) hypothetical protein 0.0024 0.2482 0.2466
Echinococcus granulosus Nuclear hormone receptor HR96 0.0024 0.2482 0.2482
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0024 0.2482 0.2482
Echinococcus granulosus retinoic acid receptor rxr beta a 0.005 1 1
Schistosoma mansoni coup transcription factor 0.005 1 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.0021 0.172 0.1121
Echinococcus granulosus nephrin 0.0017 0.0675 0.0675
Schistosoma mansoni nephrin 0.0028 0.3882 0.3439
Echinococcus multilocularis FTZ F1 alpha 0.005 1 1
Loa Loa (eye worm) nuclear receptor NHR-67 0.0024 0.2482 0.2466
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0024 0.2482 0.1938
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0017 0.0696 0.0676
Echinococcus granulosus thyroid hormone receptor alpha 0.0024 0.2482 0.2482
Schistosoma mansoni zinc finger protein 0.0024 0.2482 0.1938
Echinococcus granulosus roundabout 2 0.0021 0.172 0.172
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0017 0.0675 0.0654
Loa Loa (eye worm) hypothetical protein 0.0024 0.2482 0.2466
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.005 1 1
Loa Loa (eye worm) hypothetical protein 0.0021 0.172 0.1702
Loa Loa (eye worm) steroid hormone receptor 0.005 1 1
Echinococcus multilocularis roundabout 2 0.0032 0.4927 0.4927
Loa Loa (eye worm) hypothetical protein 0.005 1 1
Brugia malayi tailless protein 0.0024 0.2482 0.1938
Brugia malayi Immunoglobulin I-set domain containing protein 0.0021 0.172 0.1121
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0017 0.0675 0.0654
Brugia malayi Nuclear hormone receptor-like 1 0.0026 0.3287 0.2801
Brugia malayi Steroid receptor seven-up type 2 0.005 1 1
Brugia malayi steroid hormone receptor 0.005 1 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.3287 0.3272
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0024 0.2482 0.2482
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0024 0.2482 0.2466
Brugia malayi Nuclear hormone receptor family member nhr-19 0.005 1 1
Brugia malayi hypothetical protein 0.0024 0.2482 0.1938
Brugia malayi nuclear hormone receptor family member odr-7 0.0024 0.2482 0.1938
Onchocerca volvulus Bile acid receptor homolog 0.005 1 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.2482 0.2466
Loa Loa (eye worm) hypothetical protein 0.0026 0.3287 0.3272
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0026 0.3287 0.2801
Brugia malayi Nuclear hormone receptor family member nhr-31 0.005 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.005 1 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.005 1 1
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0019 0.1163 0.1144
Schistosoma mansoni Tr4/Tr2 (homologue) 0.005 1 1
Loa Loa (eye worm) hypothetical protein 0.005 1 1
Echinococcus multilocularis ecdysone induced protein 78C 0.005 1 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.005 1 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.005 1 1
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0021 0.172 0.1702
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0017 0.0675 0.0675
Loa Loa (eye worm) hypothetical protein 0.0024 0.2482 0.2466
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0026 0.3287 0.3287
Echinococcus multilocularis Down syndrome cell adhesion molecule 0.0017 0.0696 0.0696
Loa Loa (eye worm) nuclear hormone receptor 0.0024 0.2482 0.2466
Echinococcus granulosus roundabout 2 0.0021 0.172 0.172
Schistosoma mansoni nuclear hormone receptor 0.0024 0.2482 0.1938
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.005 1 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.2482 0.2466
Echinococcus granulosus Nuclear hormone receptor HR96 0.0024 0.2482 0.2482
Brugia malayi Nuclear hormone receptor family member nhr-41 0.005 1 1
Schistosoma mansoni retinoic acid receptor RXR 0.005 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.005 1 1
Brugia malayi nuclear hormone receptor 0.0024 0.2482 0.1938
Loa Loa (eye worm) CAMK/MLCK protein kinase 0.0021 0.172 0.1702
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0024 0.2482 0.2482
Onchocerca volvulus Protein ultraspiracle homolog 0.005 1 1
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0015 0.0022 0.0022
Brugia malayi Nuclear hormone receptor-like 1 0.005 1 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.005 1 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.005 1 1
Echinococcus granulosus titin 0.0017 0.0675 0.0675
Schistosoma mansoni neuroglian 0.0021 0.172 0.1121
Loa Loa (eye worm) CAMK protein kinase 0.0017 0.0675 0.0654
Schistosoma mansoni retinoid-x-receptor (RXR) 0.005 1 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.1046 0.1026
Brugia malayi Nuclear hormone receptor family member nhr-1 0.005 1 1
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0024 0.2482 0.1938
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0021 0.172 0.172
Schistosoma mansoni thyroid hormone receptor 0.005 1 1
Brugia malayi hypothetical protein 0.0026 0.3287 0.2801
Loa Loa (eye worm) hypothetical protein 0.0024 0.2482 0.2466
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0021 0.172 0.1121
Loa Loa (eye worm) hypothetical protein 0.005 1 1
Schistosoma mansoni cell adhesion molecule 0.0021 0.172 0.1121
Schistosoma mansoni nuclear receptor nhr-48 0.0024 0.2482 0.1938
Echinococcus granulosus roundabout 2 0.0032 0.4927 0.4927
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.005 1 1
Echinococcus multilocularis contactin neuroglian septate junction protein 0.0021 0.172 0.172
Echinococcus multilocularis thyroid hormone receptor alpha 0.005 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.005 1 1
Echinococcus multilocularis roundabout 2 0.0021 0.172 0.172
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0021 0.172 0.172
Brugia malayi hypothetical protein 0.0025 0.2858 0.2341
Brugia malayi orphan nuclear receptor NR2E1 0.0024 0.2482 0.1938
Echinococcus granulosus nuclear receptor 2DBD gamma 0.005 1 1
Brugia malayi hypothetical protein 0.0026 0.3287 0.2801
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.005 1 1
Brugia malayi nuclear receptor NHR-67 0.0024 0.2482 0.1938
Loa Loa (eye worm) hypothetical protein 0.0024 0.2482 0.2466
Schistosoma mansoni cell adhesion molecule 0.0028 0.3904 0.3463
Loa Loa (eye worm) hypothetical protein 0.0017 0.0675 0.0654
Brugia malayi Nuclear hormone receptor-like 1 0.0026 0.3287 0.2801
Schistosoma mansoni steroid hormone receptor ad4bp 0.005 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.005 1 1
Loa Loa (eye worm) hypothetical protein 0.005 1 1
Loa Loa (eye worm) hypothetical protein 0.0025 0.2858 0.2842
Brugia malayi Nuclear hormone receptor family member nhr-25 0.005 1 1
Onchocerca volvulus 0.0024 0.2482 0.1938
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0021 0.172 0.172
Loa Loa (eye worm) DR-78 0.0024 0.2482 0.2466
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0024 0.2482 0.1938
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.005 1 1
Echinococcus granulosus neuroglian 0.0021 0.172 0.172
Loa Loa (eye worm) hypothetical protein 0.0017 0.0675 0.0654
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.005 1 1
Loa Loa (eye worm) hypothetical protein 0.005 1 1
Schistosoma mansoni nuclear hormone receptor 0.0024 0.2482 0.1938
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.005 1 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.005 1 1
Brugia malayi nuclear hormone receptor family member nhr-6 0.0024 0.2482 0.1938
Brugia malayi Nuclear hormone receptor family member nhr-19 0.005 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.005 1 1
Schistosoma mansoni nuclear receptor 0.0024 0.2482 0.1938
Onchocerca volvulus 0.0024 0.2482 0.1938
Brugia malayi Nuclear hormone receptor family member nhr-25 0.005 1 1
Brugia malayi ecdysone receptor 0.0024 0.2482 0.1938
Brugia malayi nuclear hormone receptor 0.005 1 1
Schistosoma mansoni cell adhesion molecule 0.0021 0.172 0.1121
Echinococcus granulosus nuclear receptor 2DBD gamma 0.005 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.005 1 1
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0018 0.0792 0.0792
Echinococcus granulosus Down syndrome cell adhesion molecule 0.0017 0.0696 0.0696
Loa Loa (eye worm) hypothetical protein 0.0024 0.2482 0.2466
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0017 0.0675 0.0654
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0018 0.0792 0.0792
Brugia malayi nuclear receptor NHR-88 0.0024 0.2482 0.1938
Brugia malayi photoreceptor-specific nuclear receptor 0.005 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0024 0.2482 0.2482
Loa Loa (eye worm) hypothetical protein 0.0026 0.3287 0.3272
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.005 1 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.0021 0.172 0.1121
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.005 1 1
Schistosoma mansoni ephrin receptor 0.0018 0.0792 0.0126
Loa Loa (eye worm) hypothetical protein 0.0024 0.2482 0.2466
Echinococcus granulosus nuclear receptor nhr 48 0.0024 0.2482 0.2482
Brugia malayi Immunoglobulin I-set domain containing protein 0.0017 0.0696 0.0023
Echinococcus multilocularis nuclear receptor nhr 48 0.0024 0.2482 0.2482
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.005 1 1
Brugia malayi nuclear receptor NHR-88 0.005 1 1
Echinococcus granulosus ecdysone induced protein 78C 0.005 1 1
Echinococcus multilocularis neuroglian 0.0021 0.172 0.172
Brugia malayi hypothetical protein 0.0024 0.2482 0.1938
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.005 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.029 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) = 0.83 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) = 1.7 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.