Detailed information for compound 1653885

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 376.498 | Formula: C22H28N6
  • H donors: 2 H acceptors: 3 LogP: 3.59 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC1CCC(CC1)Cn1nc(c2c1nc(nc2)NC1CCC1)c1ccccc1
  • InChi: 1S/C22H28N6/c23-17-11-9-15(10-12-17)14-28-21-19(20(27-28)16-5-2-1-3-6-16)13-24-22(26-21)25-18-7-4-8-18/h1-3,5-6,13,15,17-18H,4,7-12,14,23H2,(H,24,25,26)
  • InChiKey: NKPYAWCAMKAQPM-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 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
Schistosoma mansoni cell adhesion molecule 0.0017 0.0051 0.0373
Brugia malayi Immunoglobulin I-set domain containing protein 0.0025 0.0159 0.0164
Echinococcus multilocularis mesoderm induction early response protein 1 0.002 0.0097 0.0713
Loa Loa (eye worm) hypothetical protein 0.0055 0.0592 0.0592
Echinococcus granulosus REST corepressor 3 0.002 0.0097 0.0714
Schistosoma mansoni amine oxidase 0.0055 0.0592 0.435
Loa Loa (eye worm) hypothetical protein 0.011 0.1361 0.1361
Echinococcus multilocularis 0.0055 0.0592 0.435
Schistosoma mansoni titin 0.0017 0.0051 0.0373
Schistosoma mansoni metastasis-associated protein 1 (mta1) 0.002 0.0097 0.0713
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0055 0.0592 0.5
Echinococcus granulosus contactin 0.0021 0.0103 0.0753
Schistosoma mansoni cell adhesion molecule 0.0017 0.0051 0.0373
Brugia malayi Immunoglobulin I-set domain containing protein 0.0017 0.0052 0.0053
Onchocerca volvulus 0.0017 0.0051 0.0051
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0604 0.8356 1
Echinococcus multilocularis roundabout 2 0.0021 0.0103 0.0753
Loa Loa (eye worm) hypothetical protein 0.07 0.971 0.971
Loa Loa (eye worm) hypothetical protein 0.0116 0.1442 0.1442
Loa Loa (eye worm) hypothetical protein 0.0061 0.0674 0.0674
Brugia malayi SWIRM domain containing protein 0.0116 0.1442 0.1485
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0018 0.0057 0.0416
Schistosoma mansoni titin 0.0017 0.0051 0.0373
Brugia malayi protein unc-22 0.0017 0.0051 0.0052
Loa Loa (eye worm) hypothetical protein 0.0021 0.0103 0.0103
Loa Loa (eye worm) hypothetical protein 0.0018 0.0069 0.0069
Echinococcus multilocularis SANT, DNA binding 0.002 0.0097 0.0713
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0604 0.8356 1
Toxoplasma gondii histone lysine-specific demethylase 0.0055 0.0592 0.5
Brugia malayi Fibronectin type III domain containing protein 0.0025 0.0159 0.0164
Loa Loa (eye worm) hypothetical protein 0.0025 0.0159 0.0159
Schistosoma mansoni metastasis-associated protein 1 (mta1) 0.002 0.0097 0.0713
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0055 0.0592 0.5
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0055 0.0592 0.5
Brugia malayi Myb-like DNA-binding domain containing protein 0.07 0.971 1
Echinococcus multilocularis rest corepressor (corest) protein 0.002 0.0097 0.0714
Leishmania major UDP-galactopyranose mutase 0.0055 0.0592 1
Echinococcus granulosus neuroglian 0.0021 0.0103 0.0753
Echinococcus multilocularis metastasis associated protein MTA1 0.002 0.0097 0.0713
Brugia malayi Immunoglobulin I-set domain containing protein 0.0017 0.0051 0.0052
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0055 0.0592 0.5
Onchocerca volvulus 0.0017 0.0051 0.0051
Loa Loa (eye worm) hypothetical protein 0.002 0.0097 0.0097
Echinococcus granulosus zinc finger protein 541 0.002 0.0097 0.0713
Schistosoma mansoni nephrin 0.0028 0.021 0.1541
Schistosoma mansoni hypothetical protein 0.0017 0.0051 0.0373
Loa Loa (eye worm) CAMK/MLCK protein kinase 0.0017 0.0051 0.0051
Schistosoma mansoni nephrin 0.0021 0.0103 0.0753
Brugia malayi Myb-like DNA-binding domain containing protein 0.002 0.0097 0.01
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0055 0.0592 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.0017 0.0051 0.0052
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0018 0.0057 0.0416
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0017 0.0051 0.0051
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.0549 0.7572 1
Loa Loa (eye worm) projectin 0.0017 0.0051 0.0051
Echinococcus granulosus nephrin 0.0017 0.0051 0.0373
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0021 0.0103 0.0753
Echinococcus multilocularis neuroglian 0.0021 0.0103 0.0753
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0021 0.0103 0.0103
Schistosoma mansoni cell adhesion molecule 0.0021 0.0103 0.0753
Echinococcus granulosus Down syndrome cell adhesion molecule 0.0017 0.0052 0.0381
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0055 0.0592 0.435
Loa Loa (eye worm) hypothetical protein 0.0025 0.0159 0.0159
Brugia malayi Immunoglobulin I-set domain containing protein 0.0021 0.0103 0.0106
Brugia malayi hypothetical protein 0.0055 0.0592 0.061
Loa Loa (eye worm) hypothetical protein 0.0025 0.0159 0.0159
Echinococcus granulosus roundabout 2 0.0021 0.0103 0.0753
Echinococcus granulosus neuroglian 0.0015 0.0017 0.0127
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0055 0.0592 1
Echinococcus multilocularis protoporphyrinogen oxidase 0.0055 0.0592 0.435
Schistosoma mansoni cell adhesion molecule 0.0028 0.0211 0.1548
Brugia malayi Immunoglobulin I-set domain containing protein 0.0021 0.0103 0.0106
Plasmodium vivax hypothetical protein, conserved 0.0055 0.0592 1
Onchocerca volvulus CoRest homolog 0.0721 1 1
Echinococcus multilocularis receptor type tyrosine protein phosphatase F 0.0021 0.0103 0.0753
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0017 0.0052 0.0052
Echinococcus granulosus roundabout 2 0.0032 0.0261 0.1921
Schistosoma mansoni rest corepressor (corest) protein 0.002 0.0097 0.0713
Schistosoma mansoni rest corepressor (corest) protein 0.002 0.0097 0.0713
Onchocerca volvulus Mesoderm induction early response 1 related homolog 0.002 0.0097 0.0097
Schistosoma mansoni ephrin receptor 0.0018 0.0057 0.0416
Echinococcus multilocularis neuroglian 0.0015 0.0017 0.0127
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0021 0.0103 0.0753
Onchocerca volvulus 0.0116 0.1442 0.1442
Loa Loa (eye worm) hypothetical protein 0.0018 0.0069 0.0069
Brugia malayi Immunoglobulin I-set domain containing protein 0.0019 0.0075 0.0077
Chlamydia trachomatis protoporphyrinogen oxidase 0.0055 0.0592 0.5
Brugia malayi hypothetical protein 0.0025 0.0159 0.0164
Schistosoma mansoni cell adhesion molecule 0.0021 0.0103 0.0753
Loa Loa (eye worm) CAMK/MLCK protein kinase 0.0021 0.0103 0.0103
Echinococcus granulosus titin 0.0017 0.0051 0.0373
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0017 0.0051 0.0051
Echinococcus multilocularis zinc finger protein 541 0.002 0.0097 0.0713
Trypanosoma cruzi UDP-galactopyranose mutase 0.0055 0.0592 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.0021 0.0103 0.0106
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0021 0.0103 0.0753
Echinococcus granulosus twitchin 0.0015 0.0017 0.0127
Plasmodium falciparum protoporphyrinogen oxidase 0.0055 0.0592 0.5
Echinococcus multilocularis transfer RNA-Phe 0.0017 0.0051 0.0373
Brugia malayi Immunoglobulin I-set domain containing protein 0.0017 0.0051 0.0052
Brugia malayi amine oxidase, flavin-containing family protein 0.0061 0.0674 0.0694
Echinococcus granulosus titin 0.0017 0.0051 0.0373
Echinococcus granulosus roundabout 2 0.0021 0.0103 0.0753
Echinococcus granulosus lysine specific histone demethylase 1A 0.0055 0.0592 0.435
Echinococcus granulosus SANT DNA binding 0.002 0.0097 0.0713
Onchocerca volvulus 0.0017 0.0051 0.0051
Schistosoma mansoni hemicentin 0.0017 0.0051 0.0373
Schistosoma mansoni zinc finger protein 0.002 0.0097 0.0714
Schistosoma mansoni serine/threonine protein kinase 0.0017 0.0051 0.0373
Brugia malayi Immunoglobulin I-set domain containing protein 0.0017 0.0051 0.0052
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0021 0.0103 0.0753
Loa Loa (eye worm) hypothetical protein 0.0015 0.0018 0.0018
Brugia malayi Immunoglobulin I-set domain containing protein 0.0017 0.0051 0.0052
Echinococcus multilocularis roundabout 2 0.0021 0.0103 0.0753
Brugia malayi ELM2 domain containing protein 0.002 0.0097 0.01
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0019 0.0075 0.0075
Loa Loa (eye worm) hypothetical protein 0.0017 0.0051 0.0051
Plasmodium vivax hypothetical protein, conserved 0.0055 0.0592 1
Echinococcus granulosus metastasis associated protein 1 mta1 0.002 0.0097 0.0713
Schistosoma mansoni Lysine-specific histone demethylase 1 0.011 0.1361 1
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0017 0.0051 0.0373
Trypanosoma cruzi UDP-galactopyranose mutase 0.0055 0.0592 1
Echinococcus multilocularis contactin neuroglian septate junction protein 0.0021 0.0103 0.0753
Echinococcus granulosus metastasis associated protein MTA1 0.002 0.0097 0.0713
Echinococcus multilocularis lysine specific histone demethylase 1A 0.011 0.1361 1
Loa Loa (eye worm) hypothetical protein 0.002 0.0097 0.0097
Echinococcus multilocularis metastasis associated protein 1 (mta1) 0.002 0.0097 0.0713
Brugia malayi ELM2 domain containing protein 0.002 0.0097 0.01
Brugia malayi Immunoglobulin I-set domain containing protein 0.0017 0.0051 0.0052
Echinococcus granulosus mesoderm induction early response protein 1 0.002 0.0097 0.0713
Echinococcus multilocularis roundabout 2 0.0032 0.0261 0.1921
Loa Loa (eye worm) hypothetical protein 0.011 0.1361 0.1361
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0017 0.0051 0.0051
Brugia malayi Immunoglobulin I-set domain containing protein 0.0017 0.0051 0.0052
Schistosoma mansoni myosin-binding protein-related 0.0017 0.0051 0.0373
Loa Loa (eye worm) hypothetical protein 0.0017 0.0051 0.0051
Echinococcus granulosus lysine specific histone demethylase 1A 0.011 0.1361 1
Echinococcus multilocularis Down syndrome cell adhesion molecule 0.0017 0.0052 0.0381
Trypanosoma brucei Fibronectin type III domain containing protein, putative 0.0014 0 0.5
Loa Loa (eye worm) hypothetical protein 0.002 0.0097 0.0097
Schistosoma mansoni amine oxidase 0.0055 0.0592 0.435
Loa Loa (eye worm) GATA zinc finger family protein 0.002 0.0097 0.0097
Schistosoma mansoni neuroglian 0.0021 0.0103 0.0753
Echinococcus multilocularis titin 0.0017 0.0051 0.0373
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0015 0.0018 0.0135
Loa Loa (eye worm) hypothetical protein 0.0055 0.0592 0.0592
Loa Loa (eye worm) CAMK protein kinase 0.0017 0.0051 0.0051

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.062 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) = 0.36 uM Inhibition of Axl using KKKKEEIYFFF-CONH2 as substrate after 180 mins by microfluid capillary electrophoresis assay ChEMBL. 22662287
IC50 (binding) = 0.45 uM Inhibition of Tyro3 using EFPIYDFLPAKKK-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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