TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 439.483 | Formula: C23H26FN5O3
H donors: 1 H acceptors: 2 LogP: 1.25 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: Fc1cccc(c1)NC(c1cc(cn2c1nc(cc2=O)N1CCOCC1)C(=O)N(C)C)C
InChi: 1S/C23H26FN5O3/c1-15(25-18-6-4-5-17(24)12-18)19-11-16(23(31)27(2)3)14-29-21(30)13-20(26-22(19)29)28-7-9-32-10-8-28/h4-6,11-15,25H,7-10H2,1-3H3
InChiKey: AKMHQTCERCYJMU-UHFFFAOYSA-N

Network

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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

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Clustering layers

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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 beta	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
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
Loa Loa (eye worm)	phosphatidylinositol 3	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
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
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
Leishmania mexicana	phosphatidylinositol 3-kinase, 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
Loa Loa (eye worm)	hypothetical protein	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
Entamoeba histolytica	phosphatidylinositol 3-kinase, 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
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	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
Entamoeba histolytica	phosphatidylinositol 3-kinase 1, 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
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, 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
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, 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

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
Onchocerca volvulus		0.0299	0.3302	0.2645
Loa Loa (eye worm)	hypothetical protein	0.0083	0.0646	0.0945
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0114	0.1025	1
Echinococcus granulosus	Niemann Pick C1 protein	0.0095	0.0791	0.0791
Plasmodium vivax	phosphatidylinositol 3-kinase, putative	0.0031	0	0.5
Echinococcus multilocularis	protein patched	0.0097	0.0816	0.0816
Mycobacterium tuberculosis	Probable peptidoglycan hydrolase	0.0257	0.2783	0.5
Loa Loa (eye worm)	hypothetical protein	0.0211	0.2217	0.3242
Plasmodium falciparum	phosphatidylinositol 3-kinase	0.0031	0	0.5
Echinococcus multilocularis	sterol regulatory element binding protein	0.0097	0.0816	0.0816
Brugia malayi	Matrixin family protein	0.0211	0.2217	0.3242
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0035	0.0049	0.0049
Loa Loa (eye worm)	matrix metalloproteinase	0.0211	0.2217	0.3242
Trichomonas vaginalis	3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative	0.0064	0.041	0.4001
Trypanosoma brucei	3-hydroxy-3-methylglutaryl-CoA reductase, putative	0.0137	0.1303	1
Brugia malayi	hypothetical protein	0.0035	0.0049	0.0071
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0114	0.1025	1
Mycobacterium ulcerans	hydrolase	0.0257	0.2783	1
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0114	0.1025	0.3105
Toxoplasma gondii	phosphatidylinositol 3- and 4-kinase	0.0031	0	0.5
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0114	0.1025	0.7866
Schistosoma mansoni	hypothetical protein	0.0299	0.3302	1
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0114	0.1025	1
Trichomonas vaginalis	3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative	0.0064	0.041	0.4001
Brugia malayi	Matrixin family protein	0.0211	0.2217	0.3242
Brugia malayi	Matrixin family protein	0.0587	0.6838	1
Echinococcus granulosus	Niemann Pick C1 protein	0.0192	0.1986	0.1986
Brugia malayi	Matrixin family protein	0.0211	0.2217	0.3242
Schistosoma mansoni	matrix metallopeptidase-7 (M10 family)	0.0287	0.3157	0.9563
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0114	0.1025	1
Trichomonas vaginalis	conserved hypothetical protein	0.0097	0.0816	0.7956
Loa Loa (eye worm)	hypothetical protein	0.0095	0.0791	0.1157
Echinococcus multilocularis	phosphatidylinositol 4,5 bisphosphate 3 kinase	0.0114	0.1025	0.1025
Schistosoma mansoni	hydroxymethylglutaryl-CoA reductase (NADPH)	0.0137	0.1303	0.3947
Trypanosoma cruzi	3-hydroxy-3-methylglutaryl-CoA reductase, putative	0.0137	0.1303	1
Loa Loa (eye worm)	hypothetical protein	0.0137	0.1303	0.1906
Mycobacterium leprae	PROBABLE HYDROLASE	0.0257	0.2783	0.5
Schistosoma mansoni	matrix metallopeptidase-9 (M10 family)	0.0088	0.0703	0.2128
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0114	0.1025	0.7866
Schistosoma mansoni	hypothetical protein	0.0039	0.0105	0.0318
Echinococcus granulosus	phosphatidylinositol 45 bisphosphate 3 kinase	0.0114	0.1025	0.1025
Echinococcus granulosus	expressed conserved protein	0.0089	0.072	0.072
Loa Loa (eye worm)	hypothetical protein	0.0257	0.2783	0.4069
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0095	0.0791	0.7716
Schistosoma mansoni	hypothetical protein	0.0039	0.0105	0.0318
Schistosoma mansoni	transcription factor LCR-F1	0.0035	0.0049	0.0147
Echinococcus granulosus	sterol regulatory element binding protein	0.0097	0.0816	0.0816
Echinococcus multilocularis	matrix metallopeptidase 7 (M10 family)	0.0844	1	1
Loa Loa (eye worm)	hypothetical protein	0.0097	0.0816	0.1193
Echinococcus multilocularis	protein dispatched 1	0.0103	0.0887	0.0887
Loa Loa (eye worm)	matrixin family protein	0.0468	0.5379	0.7865
Brugia malayi	CHE-14 protein	0.0097	0.0816	0.1193
Loa Loa (eye worm)	hypothetical protein	0.005	0.0236	0.0345
Schistosoma mansoni	hypothetical protein	0.0035	0.0049	0.0147
Entamoeba histolytica	hypothetical protein	0.0114	0.1025	1
Loa Loa (eye worm)	hypothetical protein	0.0211	0.2217	0.3242
Echinococcus multilocularis	expressed conserved protein	0.0089	0.072	0.072
Echinococcus multilocularis	Niemann Pick C1 protein	0.0192	0.1986	0.1986
Giardia lamblia	Phosphoinositide-3-kinase, catalytic, alpha polypeptide	0.0114	0.1025	1
Loa Loa (eye worm)	matrixin family protein	0.0587	0.6838	1
Brugia malayi	Matrix metalloprotease, N-terminal domain containing protein	0.0257	0.2783	0.4069
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, putative	0.0114	0.1025	1
Entamoeba histolytica	phosphatidylinositol 3-kinase 1, putative	0.0107	0.0939	0.916
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0114	0.1025	1
Entamoeba histolytica	hypothetical protein	0.0035	0.0049	0.0473
Entamoeba histolytica	hypothetical protein	0.0035	0.0049	0.0473
Entamoeba histolytica	hypothetical protein	0.0035	0.0049	0.0473
Loa Loa (eye worm)	phosphatidylinositol 3	0.0114	0.1025	0.1499
Brugia malayi	Hydroxymethylglutaryl-coenzyme A reductase family protein	0.0137	0.1303	0.1906
Trichomonas vaginalis	3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative	0.0064	0.041	0.4001
Echinococcus granulosus	hydroxymethylglutaryl coenzyme A reductase	0.0137	0.1303	0.1303
Loa Loa (eye worm)	hypothetical protein	0.0287	0.3157	0.4617
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0783	0.9258	0.9258
Onchocerca volvulus	Matrilysin homolog	0.0545	0.6319	1
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0097	0.0816	0.1193
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0114	0.1025	0.1499
Leishmania major	3-hydroxy-3-methylglutaryl-CoA reductase	0.0137	0.1303	1
Echinococcus multilocularis	Niemann Pick C1 protein	0.0095	0.0791	0.0791
Brugia malayi	Niemann-Pick C1 protein precursor	0.0095	0.0791	0.1157
Schistosoma mansoni	hypothetical protein	0.0039	0.0105	0.0318
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.0114	0.1025	1
Echinococcus granulosus	Protein patched homolog 1	0.0097	0.0816	0.0816
Toxoplasma gondii	phosphatidylinositol 3- and 4-kinase	0.0031	0	0.5
Onchocerca volvulus	Matrix metalloproteinase homolog	0.0468	0.5379	0.7707
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0153	0.1502	0.4548
Schistosoma mansoni	hypothetical protein	0.0039	0.0105	0.0318
Brugia malayi	Matrixin family protein	0.0211	0.2217	0.3242
Entamoeba histolytica	hypothetical protein	0.0035	0.0049	0.0473
Trypanosoma cruzi	3-hydroxy-3-methylglutaryl-CoA reductase	0.0137	0.1303	1
Schistosoma mansoni	patched 1	0.0097	0.0816	0.247
Brugia malayi	Hemopexin family protein	0.0299	0.3302	0.4828
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0035	0.0049	0.0049
Echinococcus multilocularis	hydroxymethylglutaryl coenzyme A reductase	0.0137	0.1303	0.1303

Activities

Activity type	Activity value	Assay description	Source	Reference
CLH (ADMET)	= 45 uL/min	Intrinsic clearance in human hepatocytes measured per 10'6 cells	ChEMBL.	24992874
IC50 (binding)	= 0.039 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: CHEMBL3319487

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 922308