TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 553.631 | Formula: C30H27N5O4S
H donors: 2 H acceptors: 5 LogP: 4.23 Rotable bonds: 7
Rule of 5 violations (Lipinski): 2
SMILES: CC(=O)Nc1ccc2c(c1)c(nc(n2)c1cccc(c1)NS(=O)(=O)c1cccc2c1cccc2)N1CCOCC1
InChi: 1S/C30H27N5O4S/c1-20(36)31-23-12-13-27-26(19-23)30(35-14-16-39-17-15-35)33-29(32-27)22-8-4-9-24(18-22)34-40(37,38)28-11-5-7-21-6-2-3-10-25(21)28/h2-13,18-19,34H,14-17H2,1H3,(H,31,36)
InChiKey: KGXGQVMIUTXLRP-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-phosphate 3-kinase, catalytic subunit type 2 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_130562	All targets in OG5_130562
Schistosoma japonicum	expressed protein	Get druggable targets OG5_130562	All targets in OG5_130562
Loa Loa (eye worm)	phosphatidylinositol 3-kinase catalytic subunit gamma	Get druggable targets OG5_130562	All targets in OG5_130562
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_130562	All targets in OG5_130562
Echinococcus granulosus	phosphatidylinositol 4 phosphate 3 kinase C2	Get druggable targets OG5_130562	All targets in OG5_130562
Schistosoma japonicum	Phosphatidylinositol-4-phosphate 3-kinase C2 domain-containing alpha polypeptide, putative	Get druggable targets OG5_130562	All targets in OG5_130562
Echinococcus multilocularis	phosphatidylinositol 4 phosphate 3 kinase C2	Get druggable targets OG5_130562	All targets in OG5_130562
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	Get druggable targets OG5_130562	All targets in OG5_130562
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	Get druggable targets OG5_130562	All targets in OG5_130562
Schistosoma japonicum	expressed protein	Get druggable targets OG5_130562	All targets in OG5_130562
Schistosoma japonicum	Phosphatidylinositol-4-phosphate 3-kinase C2 domain-containing alpha polypeptide, putative	Get druggable targets OG5_130562	All targets in OG5_130562

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0066	0.3762	0.579
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0062	0.3369	0.3336
Brugia malayi	Steroid receptor seven-up type 2	0.0062	0.3369	0.3233
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0062	0.3369	0.4979
Loa Loa (eye worm)	hypothetical protein	0.0062	0.3369	0.3474
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0062	0.3369	0.3474
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0062	0.3369	0.3474
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0062	0.3369	0.3233
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0201	0.0208
Loa Loa (eye worm)	hypothetical protein	0.0062	0.3369	0.3474
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0062	0.3369	0.3336
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0089	0.6261	1
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0062	0.3369	0.4979
Echinococcus multilocularis	ecdysone induced protein 78C	0.0062	0.3369	0.3336
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0062	0.3369	0.3233
Loa Loa (eye worm)	hypothetical protein	0.0062	0.3369	0.3474
Schistosoma mansoni	thyroid hormone receptor	0.0062	0.3369	0.4979
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0062	0.3369	0.3233
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0062	0.3369	0.3474
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0034	0.0325	0.5
Loa Loa (eye worm)	hypothetical protein	0.0062	0.3369	0.3474
Loa Loa (eye worm)	phosphatidylinositol 3-kinase catalytic subunit gamma	0.0058	0.2892	0.2983
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0034	0.0325	0.0126
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0062	0.3369	0.3474
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0062	0.3369	0.3233
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0062	0.3369	0.4979
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0062	0.3369	0.3336
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0066	0.3762	0.5596
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0062	0.3369	0.3336
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0062	0.3369	0.3336
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0062	0.3369	0.3233
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0066	0.3762	1
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0062	0.3369	0.3336
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0062	0.3369	0.3336
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0062	0.3369	0.3336
Echinococcus multilocularis	phosphatidylinositol 4 phosphate 3 kinase C2	0.012	0.9697	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0062	0.3369	0.3336
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0062	0.3369	0.3474
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0092	0.6563	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0062	0.3369	0.3336
Echinococcus granulosus	phosphatidylinositol 45 bisphosphate 3 kinase	0.0066	0.3762	0.3749
Loa Loa (eye worm)	hypothetical protein	0.0062	0.3369	0.3474
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0045	0.152	0.2014
Schistosoma mansoni	coup transcription factor	0.0062	0.3369	0.4979
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0201	0.0208
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0062	0.3369	0.3233
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0062	0.3369	0.3474
Echinococcus granulosus	FTZ F1 alpha	0.0062	0.3369	0.3336
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0066	0.3762	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0062	0.3369	0.3474
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.0066	0.3762	1
Echinococcus multilocularis	phosphatidylinositol 4,5 bisphosphate 3 kinase	0.0066	0.3762	0.3749
Loa Loa (eye worm)	hypothetical protein	0.0062	0.3369	0.3474
Brugia malayi	steroid hormone receptor	0.0062	0.3369	0.3233
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0062	0.3369	0.4979
Loa Loa (eye worm)	phosphatidylinositol 3	0.0045	0.152	0.1568
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0062	0.3369	0.3233
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0062	0.3369	0.3233
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0062	0.3369	0.3233
Schistosoma mansoni	nuclear hormone receptor	0.0062	0.3369	0.4979
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0062	0.3369	0.4979
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0062	0.3369	0.4979
Echinococcus multilocularis	FTZ F1 alpha	0.0062	0.3369	0.3336
Brugia malayi	Nuclear hormone receptor-like 1	0.0062	0.3369	0.3233
Brugia malayi	nuclear receptor NHR-88	0.0062	0.3369	0.3233
Loa Loa (eye worm)	hypothetical protein	0.0062	0.3369	0.3474
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0062	0.3369	0.3336
Schistosoma mansoni	retinoic acid receptor RXR	0.0062	0.3369	0.4979
Onchocerca volvulus		0.0062	0.3369	0.5
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0045	0.152	0.2014
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0062	0.3369	0.4979
Loa Loa (eye worm)	steroid hormone receptor	0.0062	0.3369	0.3474
Schistosoma mansoni	RAR-like nuclear receptor	0.0062	0.3369	0.4979
Brugia malayi	photoreceptor-specific nuclear receptor	0.0062	0.3369	0.3233
Entamoeba histolytica	hypothetical protein	0.0045	0.152	0.2014
Brugia malayi	ecdysteroid receptor	0.0062	0.3369	0.3233
Onchocerca volvulus	Bile acid receptor homolog	0.0062	0.3369	0.5
Brugia malayi	nuclear hormone receptor	0.0062	0.3369	0.3233
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0066	0.3762	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0062	0.3369	0.3233
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0062	0.3369	0.3336
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0062	0.3369	0.3233
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0062	0.3369	0.3336
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0033	0.0201	0.0208
Echinococcus granulosus	ecdysone induced protein 78C	0.0062	0.3369	0.3336
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, putative	0.0066	0.3762	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0062	0.3369	0.3233
Entamoeba histolytica	phosphatidylinositol 3-kinase 1, putative	0.0063	0.3437	0.5242
Schistosoma mansoni	thyroid hormone receptor	0.0062	0.3369	0.4979
Trypanosoma cruzi	phosphatidylinositol 3-kinase vps34-like	0.0034	0.0325	0.0864
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0062	0.3369	0.5
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0201	0.0208
Echinococcus granulosus	phosphatidylinositol 4 phosphate 3 kinase C2	0.012	0.9697	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0066	0.3762	0.3633
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0201	0.0208
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0201	0.0208
Onchocerca volvulus	Protein ultraspiracle homolog	0.0062	0.3369	0.5
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0062	0.3369	0.3336
Loa Loa (eye worm)	hypothetical protein	0.012	0.9697	1
Loa Loa (eye worm)	hypothetical protein	0.0062	0.3369	0.3474
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0062	0.3369	0.3233

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)		Inhibition of human PI3KC2alpha by non-radiometric ADP-Glo assay	ChEMBL.	25589915
IC50 (binding)		Inhibition of human PI3KC2gamma by non-radiometric ADP-Glo assay	ChEMBL.	25589915
IC50 (binding)	= 0.53 uM	Inhibition of human PI3KC2beta by non-radiometric ADP-Glo assay	ChEMBL.	25589915

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: CHEMBL3354564

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 943821