Detailed information for compound 1653886

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 380.487 | Formula: C21H28N6O
  • H donors: 2 H acceptors: 3 LogP: 2.54 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COCCNc1ncc2c(n1)n(CC1CCC(CC1)N)nc2c1ccccc1
  • InChi: 1S/C21H28N6O/c1-28-12-11-23-21-24-13-18-19(16-5-3-2-4-6-16)26-27(20(18)25-21)14-15-7-9-17(22)10-8-15/h2-6,13,15,17H,7-12,14,22H2,1H3,(H,23,24,25)
  • InChiKey: FWKPMQSKTCDKAE-UHFFFAOYSA-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 AXL receptor tyrosine kinase Starlite/ChEMBL References
Homo sapiens MER proto-oncogene, 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
Echinococcus multilocularis 0.0054 0.0704 0.4334
Schistosoma mansoni nephrin 0.0021 0.0125 0.077
Echinococcus multilocularis protoporphyrinogen oxidase 0.0054 0.0704 0.4334
Schistosoma mansoni cell adhesion molecule 0.0028 0.0257 0.1583
Echinococcus multilocularis SANT, DNA binding 0.0014 0.0012 0.0077
Plasmodium vivax hypothetical protein, conserved 0.0054 0.0704 1
Echinococcus multilocularis receptor type tyrosine protein phosphatase F 0.0021 0.0125 0.077
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0593 1 1
Loa Loa (eye worm) hypothetical protein 0.0025 0.0194 0.0229
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0054 0.0704 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.0021 0.0125 0.0152
Loa Loa (eye worm) hypothetical protein 0.0025 0.0194 0.0229
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0054 0.0704 0.5
Echinococcus granulosus roundabout 2 0.0021 0.0125 0.077
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0021 0.0125 0.0148
Echinococcus multilocularis neuroglian 0.0021 0.0125 0.077
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0021 0.0125 0.077
Echinococcus granulosus SANT DNA binding 0.0014 0.0012 0.0077
Schistosoma mansoni cell adhesion molecule 0.0021 0.0125 0.077
Loa Loa (eye worm) hypothetical protein 0.0014 0.0012 0.0015
Schistosoma mansoni zinc finger protein 0.0014 0.0013 0.0078
Echinococcus multilocularis metastasis associated protein 1 (mta1) 0.0014 0.0012 0.0077
Brugia malayi Myb-like DNA-binding domain containing protein 0.049 0.8228 1
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0054 0.0704 0.5
Schistosoma mansoni titin 0.0017 0.0062 0.0381
Echinococcus granulosus neuroglian 0.0015 0.0021 0.013
Trypanosoma brucei Fibronectin type III domain containing protein, putative 0.0014 0 0.5
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0018 0.0069 0.0425
Brugia malayi Immunoglobulin I-set domain containing protein 0.0021 0.0125 0.0152
Brugia malayi ELM2 domain containing protein 0.0014 0.0012 0.0015
Echinococcus multilocularis titin 0.0017 0.0062 0.0381
Loa Loa (eye worm) hypothetical protein 0.0018 0.0084 0.01
Schistosoma mansoni nephrin 0.0028 0.0256 0.1575
Leishmania major UDP-galactopyranose mutase 0.0054 0.0704 1
Schistosoma mansoni serine/threonine protein kinase 0.0017 0.0062 0.0381
Schistosoma mansoni cell adhesion molecule 0.0017 0.0062 0.0381
Schistosoma mansoni cell adhesion molecule 0.0017 0.0062 0.0381
Loa Loa (eye worm) hypothetical protein 0.0505 0.8476 1
Toxoplasma gondii histone lysine-specific demethylase 0.0054 0.0704 0.5
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0017 0.0062 0.0073
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0054 0.0704 0.4334
Loa Loa (eye worm) hypothetical protein 0.0025 0.0194 0.0229
Echinococcus granulosus neuroglian 0.0021 0.0125 0.077
Trypanosoma cruzi UDP-galactopyranose mutase 0.0054 0.0704 1
Onchocerca volvulus 0.0017 0.0062 0.0073
Schistosoma mansoni titin 0.0017 0.0062 0.0381
Loa Loa (eye worm) hypothetical protein 0.0021 0.0125 0.0148
Echinococcus granulosus lysine specific histone demethylase 1A 0.0054 0.0704 0.4334
Loa Loa (eye worm) hypothetical protein 0.049 0.8228 0.9708
Brugia malayi Fibronectin type III domain containing protein 0.0025 0.0194 0.0236
Loa Loa (eye worm) CAMK protein kinase 0.0017 0.0062 0.0073
Brugia malayi amine oxidase, flavin-containing family protein 0.006 0.0802 0.0975
Echinococcus multilocularis neuroglian 0.0015 0.0021 0.013
Echinococcus granulosus REST corepressor 3 0.0014 0.0013 0.0078
Brugia malayi SWIRM domain containing protein 0.0113 0.1722 0.2093
Loa Loa (eye worm) hypothetical protein 0.0017 0.0062 0.0073
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0015 0.0022 0.0138
Onchocerca volvulus 0.0113 0.1722 0.2032
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.0538 0.9061 1
Onchocerca volvulus CoRest homolog 0.0505 0.8476 1
Echinococcus multilocularis roundabout 2 0.0021 0.0125 0.077
Loa Loa (eye worm) hypothetical protein 0.0015 0.0022 0.0026
Echinococcus granulosus metastasis associated protein MTA1 0.0014 0.0012 0.0077
Echinococcus multilocularis Down syndrome cell adhesion molecule 0.0017 0.0063 0.0389
Echinococcus granulosus contactin 0.0021 0.0125 0.077
Schistosoma mansoni amine oxidase 0.0054 0.0704 0.4334
Brugia malayi hypothetical protein 0.0054 0.0704 0.0856
Loa Loa (eye worm) GATA zinc finger family protein 0.0014 0.0012 0.0015
Plasmodium falciparum protoporphyrinogen oxidase 0.0054 0.0704 0.5
Echinococcus granulosus lysine specific histone demethylase 1A 0.0108 0.1625 1
Brugia malayi hypothetical protein 0.0025 0.0194 0.0236
Loa Loa (eye worm) hypothetical protein 0.0018 0.0084 0.01
Echinococcus granulosus mesoderm induction early response protein 1 0.0014 0.0012 0.0077
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0017 0.0062 0.0073
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0054 0.0704 0.5
Schistosoma mansoni neuroglian 0.0021 0.0125 0.077
Brugia malayi Immunoglobulin I-set domain containing protein 0.0017 0.0063 0.0077
Loa Loa (eye worm) hypothetical protein 0.0054 0.0704 0.0831
Loa Loa (eye worm) hypothetical protein 0.0014 0.0013 0.0015
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0018 0.0069 0.0425
Echinococcus multilocularis metastasis associated protein MTA1 0.0014 0.0012 0.0077
Plasmodium vivax hypothetical protein, conserved 0.0054 0.0704 1
Echinococcus granulosus Down syndrome cell adhesion molecule 0.0017 0.0063 0.0389
Echinococcus granulosus metastasis associated protein 1 mta1 0.0014 0.0012 0.0077
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0108 0.1625 1
Echinococcus granulosus zinc finger protein 541 0.0014 0.0012 0.0077
Schistosoma mansoni myosin-binding protein-related 0.0017 0.0062 0.0381
Echinococcus granulosus twitchin 0.0015 0.0021 0.013
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0017 0.0063 0.0075
Echinococcus granulosus roundabout 2 0.0032 0.0319 0.1964
Brugia malayi Immunoglobulin I-set domain containing protein 0.0017 0.0062 0.0075
Loa Loa (eye worm) hypothetical protein 0.0108 0.1625 0.1917
Echinococcus multilocularis rest corepressor (corest) protein 0.0014 0.0013 0.0078
Loa Loa (eye worm) projectin 0.0017 0.0062 0.0073
Brugia malayi Immunoglobulin I-set domain containing protein 0.0017 0.0062 0.0075
Echinococcus multilocularis contactin neuroglian septate junction protein 0.0021 0.0125 0.077
Brugia malayi Immunoglobulin I-set domain containing protein 0.0017 0.0062 0.0075
Onchocerca volvulus 0.0017 0.0062 0.0073
Onchocerca volvulus 0.0017 0.0062 0.0073
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0108 0.1625 1
Loa Loa (eye worm) hypothetical protein 0.0108 0.1625 0.1917
Brugia malayi protein unc-22 0.0017 0.0062 0.0075
Schistosoma mansoni amine oxidase 0.0054 0.0704 0.4334
Echinococcus multilocularis zinc finger protein 541 0.0014 0.0012 0.0077
Brugia malayi Immunoglobulin I-set domain containing protein 0.0017 0.0062 0.0075
Trypanosoma cruzi UDP-galactopyranose mutase 0.0054 0.0704 1
Echinococcus granulosus titin 0.0017 0.0062 0.0381
Echinococcus multilocularis roundabout 2 0.0021 0.0125 0.077
Brugia malayi Immunoglobulin I-set domain containing protein 0.0019 0.0091 0.0111
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0017 0.0062 0.0381
Schistosoma mansoni rest corepressor (corest) protein 0.0014 0.0012 0.0077
Schistosoma mansoni ephrin receptor 0.0018 0.0069 0.0425
Schistosoma mansoni metastasis-associated protein 1 (mta1) 0.0014 0.0012 0.0077
Echinococcus granulosus titin 0.0017 0.0062 0.0381
Schistosoma mansoni cell adhesion molecule 0.0021 0.0125 0.077
Brugia malayi Myb-like DNA-binding domain containing protein 0.0014 0.0012 0.0015
Onchocerca volvulus Mesoderm induction early response 1 related homolog 0.0014 0.0012 0.0015
Loa Loa (eye worm) hypothetical protein 0.0054 0.0704 0.0831
Brugia malayi Immunoglobulin I-set domain containing protein 0.0017 0.0062 0.0075
Schistosoma mansoni hypothetical protein 0.0017 0.0062 0.0381
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0054 0.0704 0.5
Echinococcus granulosus roundabout 2 0.0021 0.0125 0.077
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0017 0.0062 0.0073
Loa Loa (eye worm) hypothetical protein 0.006 0.0802 0.0946
Loa Loa (eye worm) hypothetical protein 0.0014 0.0012 0.0015
Brugia malayi Immunoglobulin I-set domain containing protein 0.0021 0.0125 0.0152
Schistosoma mansoni rest corepressor (corest) protein 0.0014 0.0012 0.0077
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0021 0.0125 0.077
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0021 0.0125 0.077
Loa Loa (eye worm) CAMK/MLCK protein kinase 0.0021 0.0125 0.0148
Brugia malayi Immunoglobulin I-set domain containing protein 0.0025 0.0194 0.0236
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0054 0.0704 1
Schistosoma mansoni hemicentin 0.0017 0.0062 0.0381
Brugia malayi ELM2 domain containing protein 0.0014 0.0012 0.0015
Echinococcus granulosus nephrin 0.0017 0.0062 0.0381
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0021 0.0125 0.077
Schistosoma mansoni metastasis-associated protein 1 (mta1) 0.0014 0.0012 0.0077
Chlamydia trachomatis protoporphyrinogen oxidase 0.0054 0.0704 0.5
Brugia malayi Immunoglobulin I-set domain containing protein 0.0017 0.0062 0.0075
Echinococcus multilocularis transfer RNA-Phe 0.0017 0.0062 0.0381
Loa Loa (eye worm) hypothetical protein 0.0113 0.1722 0.2032
Brugia malayi Immunoglobulin I-set domain containing protein 0.0017 0.0062 0.0075
Loa Loa (eye worm) CAMK/MLCK protein kinase 0.0017 0.0062 0.0073
Loa Loa (eye worm) hypothetical protein 0.0017 0.0062 0.0073
Echinococcus multilocularis mesoderm induction early response protein 1 0.0014 0.0012 0.0077
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0019 0.0091 0.0108
Echinococcus multilocularis roundabout 2 0.0032 0.0319 0.1964

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.14 uM 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) = 0.25 uM Inhibition of Tyro3 using EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluid capillary electrophoresis assay ChEMBL. 22662287
IC50 (binding) = 0.66 uM Inhibition of Axl using KKKKEEIYFFF-CONH2 as substrate after 180 mins by microfluid capillary electrophoresis assay 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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