TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 400.422 | Formula: C21H22F2N4O2
H donors: 1 H acceptors: 1 LogP: 2.09 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: Cc1cc(C(Nc2cc(F)cc(c2)F)C)c2n(c1)c(=O)cc(n2)N1CCOCC1
InChi: 1S/C21H22F2N4O2/c1-13-7-18(14(2)24-17-9-15(22)8-16(23)10-17)21-25-19(11-20(28)27(21)12-13)26-3-5-29-6-4-26/h7-12,14,24H,3-6H2,1-2H3
InChiKey: XDLIVPXYLKDDJK-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

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 beta	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
Entamoeba histolytica	phosphatidylinositol 3-kinase 1, putative	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
Trichomonas vaginalis	phosphatidylinositol kinase, putative	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
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	Get druggable targets OG5_127444	All targets in OG5_127444
Entamoeba histolytica	hypothetical protein	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
Echinococcus granulosus	phosphatidylinositol 45 bisphosphate 3 kinase	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
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
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	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
Loa Loa (eye worm)	hypothetical protein	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
Giardia lamblia	Phosphoinositide-3-kinase, catalytic, alpha polypeptide	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
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, 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
Loa Loa (eye worm)	phosphatidylinositol 3	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
Echinococcus multilocularis	phosphatidylinositol 4,5 bisphosphate 3 kinase	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
Trypanosoma brucei	phosphatidylinositol 4-kinase alpha, putative	phosphatidylinositol-4,5-bisphosphate 3-kinase, catalytic subunit beta	582 aa	491 aa	25.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	phosphatidylinositol 3	0.0114	1	1
Loa Loa (eye worm)	tubulin beta chain	0.0057	0.3655	0.3655
Echinococcus multilocularis	beta tubulin	0.0057	0.3655	0.3122
Leishmania major	beta tubulin	0.0057	0.3655	1
Leishmania major	beta tubulin	0.0057	0.3655	1
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0114	1	1
Toxoplasma gondii	beta tubulin	0.0057	0.3655	1
Trypanosoma cruzi	phosphatidylinositol 4-kinase alpha, putative	0.0031	0.0775	0.0775
Echinococcus multilocularis	beta tubulin	0.0057	0.3655	0.3122
Loa Loa (eye worm)	tubulin beta-2A chain	0.0057	0.3655	0.3655
Trypanosoma brucei	beta tubulin	0.0057	0.3655	1
Schistosoma mansoni	tubulin subunit beta	0.0057	0.3655	0.3122
Echinococcus multilocularis	phosphatidylinositol 4,5 bisphosphate 3 kinase	0.0114	1	1
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0114	1	1
Loa Loa (eye worm)	BEN-1 protein	0.0057	0.3655	0.3655
Echinococcus multilocularis	Tubulin beta 2C chain	0.0057	0.3655	0.3122
Brugia malayi	Tubulin beta-1 chain	0.0057	0.3655	0.3122
Loa Loa (eye worm)	hypothetical protein	0.0083	0.6589	0.6589
Entamoeba histolytica	tubulin family protein	0.0057	0.3655	0.3122
Leishmania major	beta tubulin	0.0057	0.3655	1
Toxoplasma gondii	beta-1 tubulin, putative	0.0057	0.3655	1
Leishmania major	beta tubulin	0.0057	0.3655	1
Plasmodium vivax	tubulin beta chain, putative	0.0057	0.3655	1
Leishmania major	beta tubulin	0.0057	0.3655	1
Echinococcus granulosus	beta tubulin	0.0057	0.3655	0.3122
Trichomonas vaginalis	tubulin, putative	0.0057	0.3655	0.3122
Echinococcus granulosus	Tubulin beta 2C chain	0.0057	0.3655	0.3122
Echinococcus multilocularis	Tubulin beta 2C chain	0.0057	0.3655	0.3122
Schistosoma mansoni	tubulin subunit beta	0.0057	0.3655	0.3122
Leishmania major	beta tubulin	0.0057	0.3655	1
Trypanosoma cruzi	phosphatidylinositol 4-kinase alpha, putative	0.0031	0.0775	0.0775
Leishmania major	beta tubulin	0.0057	0.3655	1
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0114	1	1
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0114	1	1
Trichomonas vaginalis	tubulin gamma chain, putative	0.0057	0.3655	0.3122
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.0114	1	1
Echinococcus multilocularis	tubulin, beta 4A class IVa	0.0057	0.3655	0.3122
Loa Loa (eye worm)	beta-tubulin	0.0057	0.3655	0.3655
Schistosoma mansoni	tubulin subunit beta	0.0057	0.3655	0.3122
Giardia lamblia	Phosphoinositide-3-kinase, catalytic, alpha polypeptide	0.0114	1	1
Leishmania major	beta tubulin	0.0057	0.3655	1
Entamoeba histolytica	tubulin family protein	0.0057	0.3655	0.3122
Trypanosoma cruzi	beta tubulin, putative	0.0057	0.3655	0.3655
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0114	1	1
Leishmania major	beta tubulin	0.0057	0.3655	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.0057	0.3655	0.3122
Echinococcus granulosus	tubulin subunit beta	0.0057	0.3655	0.3122
Trichomonas vaginalis	tubulin alpha chain, putative	0.0057	0.3655	0.3122
Brugia malayi	beta-tubulin, identical	0.0057	0.3655	0.3122
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0114	1	1
Leishmania major	beta tubulin	0.0057	0.3655	1
Schistosoma mansoni	tubulin subunit beta	0.0057	0.3655	0.3122
Echinococcus multilocularis	Tubulin beta 2C chain	0.0057	0.3655	0.3122
Entamoeba histolytica	hypothetical protein	0.0114	1	1
Loa Loa (eye worm)	BEN-1 protein	0.0057	0.3655	0.3655
Loa Loa (eye worm)	phosphatidylinositol 4-kinase type 3 alpha isoform 1	0.0031	0.0775	0.0775
Leishmania major	beta tubulin	0.0057	0.3655	1
Leishmania major	beta tubulin	0.0057	0.3655	1
Trypanosoma brucei	beta tubulin	0.0057	0.3655	1
Echinococcus granulosus	phosphatidylinositol 45 bisphosphate 3 kinase	0.0114	1	1
Loa Loa (eye worm)	tubulin beta-1 chain	0.0057	0.3655	0.3655
Leishmania major	beta tubulin	0.0057	0.3655	1
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0114	1	1
Schistosoma mansoni	tubulin subunit beta	0.0057	0.3655	0.3122
Leishmania major	beta tubulin	0.0057	0.3655	1
Leishmania major	beta tubulin	0.0057	0.3655	1
Trypanosoma brucei	beta tubulin	0.0057	0.3655	1
Echinococcus granulosus	beta tubulin	0.0057	0.3655	0.3122
Trypanosoma brucei	beta tubulin	0.0057	0.3655	1
Echinococcus multilocularis	tubulin subunit beta	0.0057	0.3655	0.3122
Echinococcus granulosus	Tubulin beta 2C chain	0.0057	0.3655	0.3122
Echinococcus multilocularis	Tubulin beta 2C chain	0.0057	0.3655	0.3122
Plasmodium falciparum	tubulin beta chain	0.0057	0.3655	1
Trypanosoma cruzi	phosphatidylinositol 3-kinase vps34-like	0.0031	0.0775	0.0775
Schistosoma mansoni	tubulin subunit beta	0.0057	0.3655	0.3122
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0057	0.3655	0.3122
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0114	1	1
Echinococcus granulosus	tubulin beta 1 chain	0.0057	0.3655	0.3122
Toxoplasma gondii	beta-tubulin, putative	0.0057	0.3655	1
Echinococcus multilocularis	tubulin beta 1 chain	0.0057	0.3655	0.3122
Leishmania major	beta tubulin	0.0057	0.3655	1
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0057	0.3655	0.3122
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0775	0.0775
Loa Loa (eye worm)	tubulin beta-4 chain	0.0057	0.3655	0.3655
Leishmania major	beta tubulin	0.0057	0.3655	1
Echinococcus granulosus	Tubulin beta 2C chain	0.0057	0.3655	0.3122
Echinococcus granulosus	Tubulin beta 2C chain	0.0057	0.3655	0.3122
Echinococcus granulosus	tubulin beta 4A class IVa	0.0057	0.3655	0.3122
Echinococcus granulosus	Tubulin beta 2C chain	0.0057	0.3655	0.3122
Trichomonas vaginalis	tubulin beta chain, putative	0.0057	0.3655	0.3122
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, putative	0.0114	1	1
Entamoeba histolytica	phosphatidylinositol 3-kinase 1, putative	0.0107	0.9225	0.916
Leishmania major	beta tubulin	0.0057	0.3655	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.009 uM	Inhibition of PI3Kbeta in human MAD-MB-468 cells assessed as inhibition of Ser473 Akt phosphorylation by cellular potency assay	ChEMBL.	24992874

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

ChEMBL: CHEMBL3319642

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.

Detailed information for compound 922467