Detailed information for compound 1723974

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 310.352 | Formula: C20H14N4
  • H donors: 2 H acceptors: 2 LogP: 3.6 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1cccc(c1)c1cnc2c(c1)c(c[nH]2)c1cccc(c1)N
  • InChi: 1S/C20H14N4/c21-10-13-3-1-4-14(7-13)16-9-18-19(12-24-20(18)23-11-16)15-5-2-6-17(22)8-15/h1-9,11-12H,22H2,(H,23,24)
  • InChiKey: WELBHFQHGYVGJA-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 phosphatidylinositol-4,5-bisphosphate 3-kinase, catalytic subunit alpha Starlite/ChEMBL References
Homo sapiens neurotrophic tyrosine kinase, receptor, type 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Entamoeba histolytica phosphatidylinositol 3-kinase, putative Get druggable targets OG5_127444 All targets in OG5_127444
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative Get druggable targets OG5_127444 All targets in OG5_127444
Leishmania donovani phosphatidylinositol 3-kinase 2, putative Get druggable targets OG5_127444 All targets in OG5_127444
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K Get druggable targets OG5_127444 All targets in OG5_127444
Leishmania mexicana phosphatidylinositol 3-kinase, putative Get druggable targets OG5_127444 All targets in OG5_127444
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase Get druggable targets OG5_127444 All targets in OG5_127444
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative Get druggable targets OG5_127444 All targets in OG5_127444
Trichomonas vaginalis phosphatidylinositol kinase, putative Get druggable targets OG5_127444 All targets in OG5_127444
Schistosoma japonicum ko:K00922 phosphatidylinositol-4,5-bisphosphate 3-kinase [EC2.7.1.153], putative Get druggable targets OG5_127444 All targets in OG5_127444
Leishmania infantum phosphatidylinositol 3-kinase 2, putative Get druggable targets OG5_127444 All targets in OG5_127444
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative Get druggable targets OG5_127444 All targets in OG5_127444
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide Get druggable targets OG5_127444 All targets in OG5_127444
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein Get druggable targets OG5_127444 All targets in OG5_127444
Entamoeba histolytica hypothetical protein Get druggable targets OG5_127444 All targets in OG5_127444
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative Get druggable targets OG5_127444 All targets in OG5_127444
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative Get druggable targets OG5_127444 All targets in OG5_127444
Entamoeba histolytica phosphatidylinositol 3-kinase, putative Get druggable targets OG5_127444 All targets in OG5_127444
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative Get druggable targets OG5_127444 All targets in OG5_127444
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative Get druggable targets OG5_127444 All targets in OG5_127444
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase Get druggable targets OG5_127444 All targets in OG5_127444
Loa Loa (eye worm) phosphatidylinositol 3 Get druggable targets OG5_127444 All targets in OG5_127444
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127444 All targets in OG5_127444
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Entamoeba histolytica phosphatidylinositol 3-kinase, putative phosphatidylinositol-4,5-bisphosphate 3-kinase, catalytic subunit alpha 1068 aa 927 aa 29.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei Protein arginine N-methyltransferase 1 catalytic subunit 0.0103 0.073 0.2564
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.004 0.0038 0.0026
Echinococcus granulosus protein arginine N methyltransferase 8 0.0084 0.0518 0.1324
Loa Loa (eye worm) hypothetical protein 0.0077 0.0441 0.0441
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0295 0.2811 0.2803
Schistosoma mansoni protein arginine N-methyltransferase 1 0.0066 0.0326 0.1556
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0081 0.0491 0.048
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.004 0.0038 0.0026
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0115 0.0856 0.0845
Loa Loa (eye worm) phosphatidylinositol 3 0.0198 0.1764 0.1764
Trichomonas vaginalis protein arginine N-methyltransferase, putative 0.0066 0.0326 0.0314
Echinococcus multilocularis protein arginine N methyltransferase 8 0.0084 0.0518 0.1324
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.004 0.0038 0.0093
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0077 0.0441 0.1123
Brugia malayi hypothetical protein 0.0103 0.073 0.0719
Brugia malayi MH2 domain containing protein 0.0137 0.11 0.1089
Leishmania major hypothetical protein, conserved 0.0295 0.2811 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.004 0.0038 0.0026
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0118 0.0894 0.0883
Trypanosoma cruzi hypothetical protein, conserved 0.0295 0.2811 1
Loa Loa (eye worm) Carm1-pending protein 0.0037 0.0012 0.0012
Loa Loa (eye worm) hypothetical protein 0.0103 0.073 0.073
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0118 0.0894 0.318
Trichomonas vaginalis protein arginine N-methyltransferase, putative 0.0084 0.0518 0.0506
Loa Loa (eye worm) protein arginine N-methyltransferase 0.0037 0.0012 0.0012
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.004 0.0038 0.0026
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0081 0.0491 0.048
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.004 0.0038 0.0026
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0052 0.0178 0.0166
Entamoeba histolytica hypothetical protein 0.0094 0.0631 0.062
Echinococcus multilocularis protein arginine methyltransferase 0.0084 0.0518 0.1324
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0222 0.2027 0.5278
Trypanosoma cruzi arginine N-methyltransferase, type I 0.0037 0.0012 0.0043
Trypanosoma cruzi arginine N-methyltransferase, type I 0.0037 0.0012 0.0043
Trypanosoma cruzi arginine N-methyltransferase, type III 0.0037 0.0012 0.0043
Plasmodium falciparum protein arginine N-methyltransferase 1 0.0084 0.0518 0.5
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0118 0.0894 0.0883
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.0222 0.2027 0.5278
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0077 0.0441 0.1123
Leishmania major arginine N-methyltransferase-like protein 0.0066 0.0326 0.112
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0118 0.0894 0.0883
Loa Loa (eye worm) hypothetical protein 0.0057 0.0226 0.0226
Loa Loa (eye worm) MH2 domain-containing protein 0.0137 0.11 0.11
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0094 0.0631 0.062
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0104 0.0741 0.073
Trypanosoma cruzi arginine N-methyltransferase, putative 0.0103 0.073 0.2596
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0222 0.2027 1
Echinococcus granulosus protein arginine methyltransferase 0.0084 0.0518 0.1324
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0077 0.0441 0.0429
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0118 0.0894 0.0883
Trypanosoma cruzi hypothetical protein, conserved 0.0295 0.2811 1
Toxoplasma gondii histone arginine methyltransferase PRMT1 0.0084 0.0518 1
Entamoeba histolytica hypothetical protein 0.0103 0.073 0.0719
Echinococcus granulosus tumor protein p63 0.0388 0.383 1
Trypanosoma cruzi protein arginine n-methyltransferase 7 0.0037 0.0012 0.0043
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.004 0.0038 0.0135
Trypanosoma cruzi arginine N-methyltransferase, putative 0.0103 0.073 0.2596
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.004 0.0038 0.0026
Entamoeba histolytica arginine N-methyltransferase protein, putative 0.0103 0.073 0.0719
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0118 0.0894 0.0883
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) 0.0661 0.6797 0.5
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0295 0.2811 0.2803
Echinococcus multilocularis tumor protein p63 0.0388 0.383 1
Schistosoma mansoni cellular tumor antigen P53 0.0057 0.0226 0.106
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.004 0.0038 0.0129
Trypanosoma brucei low molecular weight protein tyrosine phosphatase, putative 0.0295 0.2811 1
Loa Loa (eye worm) transcription factor SMAD2 0.0137 0.11 0.11
Plasmodium vivax protein arginine N-methyltransferase 1, putative 0.0084 0.0518 0.5
Schistosoma mansoni protein arginine N-methyltransferase 1 0.0084 0.0518 0.2509
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0118 0.0894 0.318
Loa Loa (eye worm) hypothetical protein 0.0042 0.0061 0.0061
Trichomonas vaginalis protein arginine N-methyltransferase, putative 0.0084 0.0518 0.0506
Schistosoma mansoni protein arginine N-methyltransferase 1 0.0084 0.0518 0.2509

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 0.65 % Binding affinity to TRKA at 10 uM by high throughput binding assay relative to control ChEMBL. 22575050
Activity (binding) = 48 % Binding affinity to PI3Kalpha at 10 uM by high throughput binding assay relative to control ChEMBL. 22575050
Kd (binding) = 110 nM Binding affinity to TRKA by high throughput assay ChEMBL. 22575050
Kd (binding) = 12000 nM Binding affinity to PI3Kalpha by high throughput assay ChEMBL. 22575050

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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