TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 355.219 | Formula: C15H16Cl2N4O2
H donors: 2 H acceptors: 1 LogP: 1.86 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: Clc1c(CNc2cc(nc(=O)[nH]2)N2CCOCC2)cccc1Cl
InChi: 1S/C15H16Cl2N4O2/c16-11-3-1-2-10(14(11)17)9-18-12-8-13(20-15(22)19-12)21-4-6-23-7-5-21/h1-3,8H,4-7,9H2,(H2,18,19,20,22)
InChiKey: YBHTZNXIGGUDIQ-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
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
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
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
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
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, 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
Entamoeba histolytica	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
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, 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	hypothetical protein	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
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
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, 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
Echinococcus granulosus	phosphatidylinositol 45 bisphosphate 3 kinase	0.0114	0.043	0.043
Brugia malayi	Carboxylesterase family protein	0.0282	0.1462	0.1328
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.0114	0.043	0.1284
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0114	0.043	1
Loa Loa (eye worm)	hypothetical protein	0.0282	0.1462	0.1459
Echinococcus granulosus	BC026374 protein S09 family	0.0282	0.1462	0.1462
Echinococcus granulosus	carboxylesterase 5A	0.1667	1	1
Entamoeba histolytica	phosphatidylinositol 3-kinase 1, putative	0.0107	0.0387	0.7162
Leishmania major	aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1	0.0089	0.0278	1
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0114	0.043	0.0426
Schistosoma mansoni	gliotactin	0.0282	0.1462	0.1459
Echinococcus granulosus	para nitrobenzyl esterase	0.0282	0.1462	0.1462
Loa Loa (eye worm)	acetylcholinesterase 1	0.1667	1	1
Echinococcus granulosus	neuroligin	0.0282	0.1462	0.1462
Echinococcus multilocularis	carboxylesterase 5A	0.1667	1	1
Trypanosoma cruzi	metallo-peptidase, clan MA(E), family M1, putative	0.0089	0.0278	0.6427
Echinococcus multilocularis	phosphatidylinositol 4,5 bisphosphate 3 kinase	0.0114	0.043	0.0307
Loa Loa (eye worm)	hypothetical protein	0.1667	1	1
Loa Loa (eye worm)	hypothetical protein	0.0282	0.1462	0.1459
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0089	0.0278	0.0153
Trypanosoma cruzi	aminopeptidase, putative	0.0089	0.0278	0.6427
Trypanosoma brucei	metallo-peptidase, Clan MA(E) Family M1	0.0089	0.0278	1
Mycobacterium ulcerans	carboxylesterase, LipT	0.0282	0.1462	1
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0089	0.0278	0.0278
Onchocerca volvulus		0.0282	0.1462	1
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0089	0.0278	0.0153
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0282	0.1462	0.1462
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0089	0.0278	0.0153
Onchocerca volvulus		0.0282	0.1462	1
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0114	0.043	1
Echinococcus multilocularis	Peptidase M1, membrane alanine aminopeptidase, N terminal	0.0089	0.0278	0.0153
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0282	0.1462	0.5
Echinococcus multilocularis	para nitrobenzyl esterase	0.0282	0.1462	0.1352
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0282	0.1462	1
Echinococcus granulosus	aminopeptidase N	0.007	0.0155	0.0155
Echinococcus multilocularis	neuroligin	0.0282	0.1462	0.1352
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, putative	0.0114	0.043	0.1284
Brugia malayi	Peptidase family M1 containing protein	0.0089	0.0278	0.0125
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0089	0.0278	0.0278
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0282	0.1462	0.1459
Brugia malayi	Carboxylesterase family protein	0.0282	0.1462	0.1328
Brugia malayi	Carboxylesterase family protein	0.1667	1	1
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0114	0.043	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0282	0.1462	0.1459
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0114	0.043	0.1284
Loa Loa (eye worm)	hypothetical protein	0.0282	0.1462	0.1459
Onchocerca volvulus		0.0282	0.1462	1
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0282	0.1462	0.5
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0089	0.0278	0.0278
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0114	0.043	1
Loa Loa (eye worm)	aminopeptidase N	0.0089	0.0278	0.0274
Echinococcus multilocularis	acetylcholinesterase	0.1667	1	1
Trichomonas vaginalis	spcc417.12 protein, putative	0.0282	0.1462	1
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.007	0.0155	0.0151
Brugia malayi	hypothetical protein	0.0282	0.1462	0.1328
Loa Loa (eye worm)	hypothetical protein	0.0083	0.024	0.0236
Schistosoma mansoni	acetylcholinesterase	0.0282	0.1462	0.1459
Loa Loa (eye worm)	hypothetical protein	0.0282	0.1462	0.1459
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0114	0.043	0.0279
Brugia malayi	Carboxylesterase family protein	0.0282	0.1462	0.1328
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0282	0.1462	0.1459
Echinococcus granulosus	acetylcholinesterase	0.1667	1	1
Loa Loa (eye worm)	hypothetical protein	0.1667	1	1
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0089	0.0278	0.0153
Loa Loa (eye worm)	carboxylesterase	0.1667	1	1
Entamoeba histolytica	hypothetical protein	0.0114	0.043	1
Brugia malayi	Carboxylesterase family protein	0.0282	0.1462	0.1328
Loa Loa (eye worm)	hypothetical protein	0.0282	0.1462	0.1459
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0282	0.1462	0.1459
Echinococcus multilocularis	acetylcholinesterase	0.1667	1	1
Trypanosoma cruzi	Aminopeptidase M1, putative	0.007	0.0155	0.354
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0089	0.0278	0.0153
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0282	0.1462	0.1352
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.1667	1	1
Giardia lamblia	Phosphoinositide-3-kinase, catalytic, alpha polypeptide	0.0114	0.043	0.5
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0089	0.0278	0.0278
Echinococcus multilocularis	aminopeptidase N	0.007	0.0155	0.0028
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0282	0.1462	0.5
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0114	0.043	0.1284
Onchocerca volvulus		0.0282	0.1462	1
Loa Loa (eye worm)	carboxylesterase	0.0282	0.1462	0.1459
Mycobacterium ulcerans	aminopeptidase N PepN	0.0089	0.0278	0.19
Loa Loa (eye worm)	phosphatidylinositol 3	0.0114	0.043	0.0426
Schistosoma mansoni	cytosol alanyl aminopeptidase (M01 family)	0.0089	0.0278	0.0274
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0114	0.043	0.1284
Loa Loa (eye worm)	carboxylesterase	0.0282	0.1462	0.1459
Loa Loa (eye worm)	hypothetical protein	0.0282	0.1462	0.1459
Loa Loa (eye worm)	hypothetical protein	0.0282	0.1462	0.1459
Onchocerca volvulus		0.0282	0.1462	1
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0282	0.1462	0.1352
Echinococcus granulosus	acetylcholinesterase	0.1667	1	1
Schistosoma mansoni	BC026374 protein (S09 family)	0.0282	0.1462	0.1459

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 1.5 uM	Inhibition of human recombinant His6-tagged PI3K p110beta expressed in baculovirus using DiC8-PI(4,5)P2 as substrate after 20 mins by AlphaScreen assay	ChEMBL.	23010274
IC50 (binding)	= 100 uM	Inhibition of human recombinant His6-tagged PI3K p110alpha expressed in baculovirus using DiC8-PI(4,5)P2 as substrate after 20 mins by AlphaScreen assay	ChEMBL.	23010274

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: CHEMBL2158443

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 1721753