TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 491.925 | Formula: C24H15ClFN5O2S
H donors: 1 H acceptors: 6 LogP: 3.94 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: Fc1ccc(cc1)S(=O)(=O)Nc1cc(cnc1Cl)c1ccc2c(c1)nc(cn2)c1ccncc1
InChi: 1S/C24H15ClFN5O2S/c25-24-22(31-34(32,33)19-4-2-18(26)3-5-19)12-17(13-29-24)16-1-6-20-21(11-16)30-23(14-28-20)15-7-9-27-10-8-15/h1-14,31H
InChiKey: URZNQWWEAQTUIM-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 alpha	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	hypothetical protein	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
Echinococcus multilocularis	phosphatidylinositol 4,5 bisphosphate 3 kinase	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
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, 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
Entamoeba histolytica	phosphatidylinositol 3-kinase 1, 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
Leishmania mexicana	phosphatidylinositol 3-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
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)	phosphatidylinositol 3	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
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	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	phosphatidylinositol 3-kinase catalytic subunit gamma, 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
Giardia lamblia	Phosphoinositide-3-kinase, catalytic, alpha polypeptide	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
Entamoeba histolytica	hypothetical protein	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

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 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.3901	1	1
Trypanosoma cruzi	carnitine/choline acetyltransferase, putative	0.0473	0.1131	0.2186
Brugia malayi	Choline O-acetyltransferase	0.0473	0.1131	0.1123
Onchocerca volvulus		0.0473	0.1131	1
Echinococcus multilocularis	carnitine O palmitoyltransferase 2	0.0871	0.216	0.3981
Echinococcus granulosus	carnitine O palmitoyltransferase 2	0.0871	0.216	0.3981
Schistosoma mansoni	tyrosine kinase	0.0663	0.1623	0.3069
Entamoeba histolytica	phosphatidylinositol 3-kinase 1, putative	0.0115	0.0204	0.9555
Loa Loa (eye worm)	hypothetical protein	0.0473	0.1131	0.1131
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0077	0.0105	0.0096
Schistosoma mansoni	choline o-acyltransferase	0.0473	0.1131	0.2134
Echinococcus multilocularis	phosphatidylinositol 4,5 bisphosphate 3 kinase	0.0222	0.0482	0.0731
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0321	0.0737	0.0728
Echinococcus multilocularis	choline O acetyltransferase	0.0473	0.1131	0.1988
Schistosoma mansoni	tyrosine kinase	0.1101	0.2755	0.5221
Loa Loa (eye worm)	choline/Carnitine O-acyltransferase	0.0871	0.216	0.216
Leishmania major	choline/Carnitine o-acyltransferase-like protein	0.2037	0.5176	1
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0222	0.0482	0.09
Trypanosoma brucei	carnitine O-palmitoyltransferase, putative	0.0473	0.1131	0.5217
Schistosoma mansoni	tyrosine kinase	0.1114	0.2789	0.5287
Onchocerca volvulus	Tyrosine kinase homolog	0.03	0.0684	0.0959
Brugia malayi	Choline/Carnitine o-acyltransferase family protein	0.0473	0.1131	0.1123
Loa Loa (eye worm)	carnitine O-palmitoyltransferase I isoform	0.0473	0.1131	0.1131
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.0321	0.0737	0.0737
Trypanosoma cruzi	hypothetical protein, conserved	0.0473	0.1131	0.2186
Loa Loa (eye worm)	TK/EGFR protein kinase	0.2072	0.5268	0.5268
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0105	0.0105
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0015	0.0015
Schistosoma mansoni	tyrosine kinase	0.1114	0.2789	0.5287
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0094	0.015	0.6931
Brugia malayi	Protein kinase domain containing protein	0.0663	0.1623	0.1615
Schistosoma mansoni	choline o-acyltransferase	0.0473	0.1131	0.2134
Echinococcus multilocularis	insulin receptor	0.0663	0.1623	0.294
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0118	0.0213	1
Echinococcus granulosus	phosphatidylinositol 45 bisphosphate 3 kinase	0.0222	0.0482	0.0731
Echinococcus granulosus	melanoma receptor tyrosine protein kinase	0.1114	0.2789	0.5199
Leishmania major	carnitine palmitoyltransferase-like protein	0.0871	0.216	0.2544
Trypanosoma brucei	carnitine O-acetyltransferase, putative	0.0473	0.1131	0.5217
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0118	0.0213	0.0204
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, putative	0.0118	0.0213	1
Echinococcus granulosus	choline O acetyltransferase	0.0473	0.1131	0.1988
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0081	0.0117	0.5294
Echinococcus granulosus	insulin receptor	0.0663	0.1623	0.294
Echinococcus granulosus	insulin growth factor 1 receptor beta	0.0663	0.1623	0.294
Giardia lamblia	Phosphoinositide-3-kinase, catalytic, alpha polypeptide	0.0057	0.0054	0.5
Loa Loa (eye worm)	phosphatidylinositol 3	0.0198	0.042	0.042
Trypanosoma cruzi	carnitine O-acetyltransferase, putative	0.0473	0.1131	0.2186
Trypanosoma cruzi	hypothetical protein, conserved	0.0473	0.1131	0.2186
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.0118	0.0213	1
Schistosoma mansoni	tyrosine kinase	0.2072	0.5268	1
Trypanosoma cruzi	phosphatidylinositol 3-kinase vps34-like	0.004	0.0009	0.0018
Echinococcus multilocularis		0.0641	0.1565	0.2828
Trypanosoma cruzi	carnitine O-palmitoyltransferase II, putative	0.0871	0.216	0.4174
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0052	0.0042	0.1637
Echinococcus granulosus	epidermal growth factor receptor	0.2072	0.5268	1
Onchocerca volvulus		0.0473	0.1131	1
Trypanosoma cruzi	carnitine/choline acetyltransferase, putative	0.0473	0.1131	0.2186
Trypanosoma cruzi	hypothetical protein, conserved	0.0473	0.1131	0.2186
Trypanosoma brucei	carnitine O-palmitoyltransferase II, putative	0.0473	0.1131	0.5217
Onchocerca volvulus		0.0473	0.1131	1
Trypanosoma cruzi	choline/carnitine O-acyltransferase, putative	0.2037	0.5176	1
Echinococcus granulosus	epidermal growth factor receptor	0.1114	0.2789	0.5199
Schistosoma mansoni	tyrosine kinase	0.0663	0.1623	0.3069
Echinococcus multilocularis	epidermal growth factor receptor	0.1114	0.2789	0.5199
Echinococcus multilocularis	epidermal growth factor receptor	0.2072	0.5268	1
Brugia malayi	Choline O-acetyltransferase	0.0473	0.1131	0.1123
Trypanosoma cruzi	choline/carnitine O-acyltransferase, putative	0.2037	0.5176	1
Trypanosoma cruzi	choline/carnitine O-acetyltransferase, putative	0.0473	0.1131	0.2186
Brugia malayi	Furin-like cysteine rich region family protein	0.2072	0.5268	0.5264
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0118	0.0213	0.0411
Echinococcus multilocularis	insulin growth factor 1 receptor beta	0.0663	0.1623	0.294
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0081	0.0117	0.5294
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0118	0.0213	0.0411
Trypanosoma cruzi	hypothetical protein, conserved	0.0473	0.1131	0.2186
Trypanosoma brucei	hypothetical protein, conserved	0.0473	0.1131	0.5217
Trypanosoma brucei	carnitine O-palmitoyltransferase II, putative	0.0871	0.216	1
Echinococcus granulosus	carnitine O palmitoyltransferase 1 liver	0.2037	0.5176	0.9821
Schistosoma mansoni	tyrosine kinase	0.1101	0.2755	0.5221
Trypanosoma cruzi	choline/carnitine O-acyltransferase, putative	0.0473	0.1131	0.2186
Trypanosoma cruzi	hypothetical protein, conserved	0.0473	0.1131	0.2186
Loa Loa (eye worm)	TK/INSR protein kinase	0.0663	0.1623	0.1623
Echinococcus multilocularis	carnitine O palmitoyltransferase 1, liver	0.2037	0.5176	0.9821
Entamoeba histolytica	hypothetical protein	0.0094	0.015	0.6931
Schistosoma mansoni	tyrosine kinase	0.1101	0.2755	0.5221
Loa Loa (eye worm)	choline O-acetyltransferase	0.0473	0.1131	0.1131
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0118	0.0213	1
Brugia malayi	Choline/Carnitine o-acyltransferase family protein	0.0871	0.216	0.2153
Brugia malayi	phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative	0.0104	0.0176	0.0167
Onchocerca volvulus		0.0473	0.1131	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 24 nM	Inhibition of PI3Kalpha-mediated Akt phosphorylation at Ser 473 in human U87MG cells	ChEMBL.	21612232
Ki (binding)	= 1 nM	Inhibition of N-terminus polyHis-tagged human recombinant PI3Kalpha expressed in baculovirus infected insect Sf9 cells using phosphoinositol-4,5-bisphosphate as substrate after 1.5 hrs by spectrophotometric analysis	ChEMBL.	21612232

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: CHEMBL1914947

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 1580844