Detailed information for compound 1754395

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 510.4 | Formula: C24H14F4N6O3
  • H donors: 2 H acceptors: 5 LogP: 4.02 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: Fc1cc(ccc1Oc1ncnc2c1nc[nH]2)NC(=O)c1cccn(c1=O)c1ccc(cc1)C(F)(F)F
  • InChi: 1S/C24H14F4N6O3/c25-17-10-14(5-8-18(17)37-22-19-20(30-11-29-19)31-12-32-22)33-21(35)16-2-1-9-34(23(16)36)15-6-3-13(4-7-15)24(26,27)28/h1-12H,(H,33,35)(H,29,30,31,32)
  • InChiKey: SYXAZEFBEOQPCZ-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 TYRO3 protein tyrosine kinase Starlite/ChEMBL References
Homo sapiens MER proto-oncogene, tyrosine kinase Starlite/ChEMBL References
Homo sapiens MET proto-oncogene, 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
Brugia malayi Immunoglobulin I-set domain containing protein 0.0017 0.0035 0.0035
Echinococcus multilocularis Down syndrome cell adhesion molecule 0.0017 0.0035 0.0035
Echinococcus granulosus contactin 0.0021 0.007 0.007
Schistosoma mansoni cell adhesion molecule 0.0021 0.007 0.007
Loa Loa (eye worm) hypothetical protein 0.0021 0.007 0.007
Leishmania major hypothetical protein, conserved 0.0014 0 0.5
Onchocerca volvulus 0.0017 0.0035 0.494
Trypanosoma cruzi Fibronectin type III domain containing protein, putative 0.0014 0 0.5
Brugia malayi Immunoglobulin I-set domain containing protein 0.0021 0.007 0.007
Loa Loa (eye worm) CAMK protein kinase 0.0017 0.0035 0.0035
Schistosoma mansoni cell adhesion molecule 0.0021 0.007 0.007
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0021 0.007 0.007
Echinococcus granulosus titin 0.0017 0.0035 0.0035
Brugia malayi Immunoglobulin I-set domain containing protein 0.0025 0.0108 0.0108
Trypanosoma cruzi Fibronectin type III domain containing protein, putative 0.0014 0 0.5
Onchocerca volvulus 0.0017 0.0035 0.494
Brugia malayi protein unc-22 0.0017 0.0035 0.0035
Loa Loa (eye worm) CAMK/MLCK protein kinase 0.0021 0.007 0.007
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0021 0.007 0.007
Trypanosoma cruzi hypothetical protein, conserved 0.0014 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0025 0.0108 0.0108
Echinococcus granulosus neuroglian 0.0015 0.0012 0.0012
Loa Loa (eye worm) plexin A 0.0025 0.0107 0.0107
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0017 0.0035 0.0035
Loa Loa (eye worm) projectin 0.0017 0.0035 0.0035
Loa Loa (eye worm) hypothetical protein 0.0015 0.0013 0.0013
Echinococcus granulosus titin 0.0017 0.0035 0.0035
Loa Loa (eye worm) hypothetical protein 0.0018 0.0047 0.0047
Echinococcus multilocularis neuroglian 0.0015 0.0012 0.0012
Brugia malayi plexin A 0.0025 0.0107 0.0107
Onchocerca volvulus 0.0017 0.0035 0.494
Echinococcus multilocularis transfer RNA-Phe 0.0017 0.0035 0.0035
Loa Loa (eye worm) hypothetical protein 0.0021 0.007 0.007
Schistosoma mansoni beta-12-n-acetylglucosaminyltransferase II 0.1052 1 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.0017 0.0035 0.0035
Schistosoma mansoni nephrin 0.0021 0.007 0.007
Echinococcus multilocularis contactin neuroglian septate junction protein 0.0021 0.007 0.007
Brugia malayi Immunoglobulin I-set domain containing protein 0.0021 0.007 0.007
Brugia malayi Immunoglobulin I-set domain containing protein 0.0017 0.0035 0.0035
Schistosoma mansoni hypothetical protein 0.0017 0.0035 0.0035
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0019 0.0048 0.0048
Onchocerca volvulus 0.0021 0.007 1
Schistosoma mansoni myosin-binding protein-related 0.0017 0.0035 0.0035
Echinococcus granulosus roundabout 2 0.0021 0.007 0.007
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0015 0.0013 0.0013
Brugia malayi Immunoglobulin I-set domain containing protein 0.0017 0.0035 0.0035
Brugia malayi hypothetical protein 0.0025 0.0108 0.0108
Echinococcus granulosus roundabout 2 0.0032 0.0178 0.0178
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0021 0.007 0.007
Schistosoma mansoni hemicentin 0.0017 0.0035 0.0035
Trypanosoma brucei Fibronectin type III domain containing protein, putative 0.0014 0 0.5
Echinococcus multilocularis roundabout 2 0.0021 0.007 0.007
Brugia malayi Immunoglobulin I-set domain containing protein 0.0021 0.007 0.007
Schistosoma mansoni cell adhesion molecule 0.0017 0.0035 0.0035
Schistosoma mansoni cell adhesion molecule 0.0017 0.0035 0.0035
Loa Loa (eye worm) CAMK/MLCK protein kinase 0.0017 0.0035 0.0035
Schistosoma mansoni cell adhesion molecule 0.0028 0.0143 0.0143
Echinococcus multilocularis neuroglian 0.0021 0.007 0.007
Schistosoma mansoni neuroglian 0.0021 0.007 0.007
Loa Loa (eye worm) TK/KIN16 protein kinase 0.002 0.0061 0.0061
Echinococcus multilocularis titin 0.0017 0.0035 0.0035
Echinococcus multilocularis roundabout 2 0.0021 0.007 0.007
Loa Loa (eye worm) hypothetical protein 0.0025 0.0108 0.0108
Brugia malayi Immunoglobulin I-set domain containing protein 0.0017 0.0035 0.0035
Loa Loa (eye worm) hypothetical protein 0.0017 0.0035 0.0035
Loa Loa (eye worm) hypothetical protein 0.0017 0.0035 0.0035
Echinococcus multilocularis plexin a4 0.0025 0.0107 0.0107
Echinococcus granulosus roundabout 2 0.0021 0.007 0.007
Loa Loa (eye worm) hypothetical protein 0.0025 0.0108 0.0108
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0017 0.0035 0.0035
Brugia malayi Immunoglobulin I-set domain containing protein 0.0017 0.0035 0.0035
Loa Loa (eye worm) hypothetical protein 0.0018 0.0047 0.0047
Echinococcus granulosus twitchin 0.0015 0.0012 0.0012
Echinococcus multilocularis receptor type tyrosine protein phosphatase F 0.0021 0.007 0.007
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0021 0.007 0.007
Schistosoma mansoni nephrin 0.0028 0.0143 0.0143
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0017 0.0035 0.0035
Brugia malayi Immunoglobulin I-set domain containing protein 0.0017 0.0035 0.0035
Schistosoma mansoni plexin 0.0021 0.007 0.007
Echinococcus multilocularis roundabout 2 0.0032 0.0178 0.0178
Echinococcus multilocularis alpha 1,6 mannosyl glycoprotein 0.1052 1 1
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0017 0.0035 0.0035
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0021 0.007 0.007
Brugia malayi Immunoglobulin I-set domain containing protein 0.002 0.0061 0.0061
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0019 0.0048 0.0048
Echinococcus granulosus Down syndrome cell adhesion molecule 0.0017 0.0035 0.0035
Brugia malayi Plexin repeat family protein 0.0021 0.007 0.007
Echinococcus granulosus alpha 16 mannosyl glycoprotein 0.1052 1 1
Echinococcus granulosus nephrin 0.0017 0.0035 0.0035
Schistosoma mansoni titin 0.0017 0.0035 0.0035
Loa Loa (eye worm) hypothetical protein 0.1052 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0017 0.0035 0.0035
Schistosoma mansoni ephrin receptor 0.0019 0.0048 0.0048
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0017 0.0035 0.0035
Echinococcus granulosus plexin a4 0.0025 0.0107 0.0107
Brugia malayi Immunoglobulin I-set domain containing protein 0.0017 0.0035 0.0035
Echinococcus granulosus neuroglian 0.0021 0.007 0.007
Brugia malayi Fibronectin type III domain containing protein 0.0025 0.0108 0.0108
Schistosoma mansoni titin 0.0017 0.0035 0.0035

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 0 % Binding affinity to TYRO3 (unknown origin) at 1 uM after 1 hr relative to control ChEMBL. 22749189
Activity (binding) = 0 % Binding affinity to phosphorylated ABL1 (unknown origin) at 75 uM after 1 hr relative to control ChEMBL. 22749189
Activity (binding) = 0 % Binding affinity to phosphorylated ABL1 (unknown origin) at 1 uM after 1 hr relative to control ChEMBL. 22749189
Activity (binding) = 0 % Binding affinity to non phosphorylated ABL1 (unknown origin) at 1 uM after 1 hr relative to control ChEMBL. 22749189
Activity (binding) = 35 % Binding affinity to non phosphorylated ABL1 (unknown origin) at 75 uM after 1 hr relative to control ChEMBL. 22749189
Activity (binding) = 84 % Binding affinity to MER (unknown origin) at 1 uM after 1 hr relative to control ChEMBL. 22749189
Activity (binding) = 88 % Binding affinity to AXL (unknown origin) at 1 uM after 1 hr relative to control ChEMBL. 22749189
Activity (binding) = 91 % Binding affinity to TYRO3 (unknown origin) at 75 uM after 1 hr relative to control ChEMBL. 22749189
Activity (binding) = 92 % Binding affinity to MET (unknown origin) at 1 uM after 1 hr relative to control ChEMBL. 22749189
Activity (binding) = 99 % Binding affinity to MET (unknown origin) at 75 uM after 1 hr relative to control ChEMBL. 22749189
Activity (binding) = 99 % Binding affinity to MER (unknown origin) at 75 uM after 1 hr relative to control ChEMBL. 22749189
Activity (binding) = 99 % Binding affinity to AXL (unknown origin) at 75 uM after 1 hr relative to control ChEMBL. 22749189
GI (functional) < 10 % Growth inhibition of human PC3 cells at 10 uM after 72 hrs by MTT assay relative to control ChEMBL. 22749189
Kd (binding) = 150 nM Binding affinity to MET (unknown origin) after 1 hr ChEMBL. 22749189
Kd (binding) = 170 nM Binding affinity to AXL (unknown origin) after 1 hr ChEMBL. 22749189
Kd (binding) = 260 nM Binding affinity to MER (unknown origin) after 1 hr ChEMBL. 22749189
Kd (binding) = 2900 nM Binding affinity to TYRO3 (unknown origin) after 1 hr ChEMBL. 22749189

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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