TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 436.914 | Formula: C22H17ClN4O2S
H donors: 2 H acceptors: 3 LogP: 3.87 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: CC(=O)Nc1[nH]c(c(n1)c1cc2c(s1)c1ncccc1OCC2)c1ccccc1Cl
InChi: 1S/C22H17ClN4O2S/c1-12(28)25-22-26-18(14-5-2-3-6-15(14)23)20(27-22)17-11-13-8-10-29-16-7-4-9-24-19(16)21(13)30-17/h2-7,9,11H,8,10H2,1H3,(H2,25,26,27,28)
InChiKey: RQIONNMMALFGKD-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
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 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
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
Loa Loa (eye worm)	hypothetical 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
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, 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
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, 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
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, 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
Entamoeba histolytica	phosphatidylinositol 3-kinase 1, 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
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	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
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0116	0.3434	0.2805
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0134	0.4285	0.3738
Echinococcus multilocularis	tubulin alpha chain	0.0194	0.7092	0.6814
Echinococcus granulosus	tubulin alpha chain	0.0194	0.7092	0.6814
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0194	0.7092	0.6814
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0118	0.3556	0.2939
Echinococcus granulosus	tubulin gamma 1 chain	0.0139	0.4532	0.4008
Trichomonas vaginalis	tubulin beta chain, putative	0.0194	0.7092	0.6814
Echinococcus multilocularis	peroxisome assembly protein 26	0.0194	0.7092	0.6814
Echinococcus granulosus	phosphatidylinositol 4 phosphate 3 kinase C2	0.0077	0.1622	0.082
Trypanosoma brucei	alpha tubulin	0.0194	0.7092	0.6814
Echinococcus multilocularis	tubulin alpha	0.0139	0.4532	0.4008
Echinococcus granulosus	Tubulin alpha 1 chain	0.0194	0.7092	0.6814
Echinococcus granulosus	tubulin alpha	0.0139	0.4532	0.4008
Echinococcus multilocularis	tubulin alpha chain	0.0194	0.7092	0.6814
Leishmania major	alpha tubulin	0.0194	0.7092	0.6814
Plasmodium vivax	tubulin epsilon chain, putative	0.0139	0.4532	0.4008
Trypanosoma brucei	alpha tubulin, putative	0.0079	0.1724	0.0932
Trypanosoma brucei	tubulin gamma chain	0.0139	0.4532	0.4008
Leishmania major	alpha tubulin	0.0194	0.7092	0.6814
Trichomonas vaginalis	tubulin alpha chain, putative	0.0079	0.1724	0.0932
Schistosoma mansoni	tubulin subunit alpha	0.0194	0.7092	0.6814
Brugia malayi	alpha-tubulin	0.0194	0.7092	0.6814
Echinococcus multilocularis	tubulin alpha 1C chain	0.0194	0.7092	0.6814
Giardia lamblia	Delta tubulin	0.006	0.0873	0.017
Loa Loa (eye worm)	phosphatidylinositol 3	0.0198	0.727	0.727
Loa Loa (eye worm)	hypothetical protein	0.0077	0.1622	0.1622
Mycobacterium tuberculosis	Cell division protein FtsZ	0.006	0.0873	0.5
Echinococcus granulosus	tubulin alpha chain	0.0194	0.7092	0.6814
Brugia malayi	tubulin alpha-2 chain	0.0194	0.7092	0.6814
Echinococcus granulosus	tubulin alpha 3 chain	0.0194	0.7092	0.6814
Echinococcus granulosus	alpha tubulin	0.0194	0.7092	0.6814
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0118	0.3556	0.2939
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0194	0.7092	0.6814
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0194	0.7092	0.6814
Trichomonas vaginalis	tubulin beta chain, putative	0.0194	0.7092	0.6814
Loa Loa (eye worm)	tubulin alpha chain	0.0194	0.7092	0.7092
Onchocerca volvulus		0.0079	0.1724	0.5
Plasmodium falciparum	tubulin gamma chain	0.0139	0.4532	0.4008
Loa Loa (eye worm)	hypothetical protein	0.0116	0.3434	0.3434
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0194	0.7092	0.6814
Leishmania major	alpha tubulin	0.0194	0.7092	0.6814
Trichomonas vaginalis	tubulin alpha chain, putative	0.0079	0.1724	0.0932
Leishmania major	alpha tubulin	0.0194	0.7092	0.6814
Trichomonas vaginalis	tubulin beta chain, putative	0.0194	0.7092	0.6814
Leishmania major	alpha tubulin	0.0194	0.7092	0.6814
Toxoplasma gondii	tubulin/FtsZ family, GTPase domain-containing protein	0.0139	0.4532	0.4008
Loa Loa (eye worm)	alpha-tubulin	0.0194	0.7092	0.7092
Echinococcus multilocularis	tubulin alpha chain	0.0194	0.7092	0.6814
Loa Loa (eye worm)	hypothetical protein	0.0194	0.7092	0.7092
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0081	0.1837	0.1056
Echinococcus multilocularis	tubulin alpha chain	0.0194	0.7092	0.6814
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0194	0.7092	0.6814
Trichomonas vaginalis	tubulin alpha chain, putative	0.0079	0.1724	0.0932
Brugia malayi	tubulin alpha chain - mouse	0.0194	0.7092	0.6814
Trypanosoma cruzi	epsilon tubulin, putative	0.0139	0.4532	0.4008
Echinococcus multilocularis	tubulin subunit TubB	0.0194	0.7092	0.6814
Loa Loa (eye worm)	tubulin alpha 2	0.0134	0.4285	0.4285
Trichomonas vaginalis	tubulin beta chain, putative	0.0194	0.7092	0.6814
Entamoeba histolytica	tubulin alpha chain, putative	0.0194	0.7092	0.6939
Leishmania major	alpha tubulin	0.0194	0.7092	0.6814
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, putative	0.0118	0.3556	0.2939
Schistosoma mansoni	alpha tubulin	0.0194	0.7092	0.6814
Trichomonas vaginalis	tubulin gamma chain, putative	0.0139	0.4532	0.4008
Echinococcus granulosus	tubulin alpha 1C chain	0.0194	0.7092	0.6814
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0194	0.7092	0.6814
Trypanosoma brucei	alpha tubulin	0.0194	0.7092	0.6814
Entamoeba histolytica	tubulin gamma chain	0.0139	0.4532	0.4244
Schistosoma mansoni	tubulin subunit alpha	0.0194	0.7092	0.6814
Brugia malayi	Tubulin beta chain	0.0079	0.1724	0.0932
Trypanosoma cruzi	alpha tubulin, putative	0.0194	0.7092	0.6814
Giardia lamblia	Epsilon tubulin	0.006	0.0873	0.017
Trypanosoma brucei	epsilon tubulin	0.0139	0.4532	0.4008
Echinococcus granulosus	tubulin alpha chain	0.0194	0.7092	0.6814
Trypanosoma brucei	beta tubulin	0.0139	0.4532	0.4008
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0081	0.1837	0.1056
Trypanosoma brucei	epsilon tubulin	0.0139	0.4532	0.4008
Loa Loa (eye worm)	tubulin alpha-3 chain	0.0116	0.3434	0.3434
Loa Loa (eye worm)	hypothetical protein	0.0134	0.4285	0.4285
Echinococcus granulosus	Tubulin alpha 1 chain	0.0194	0.7092	0.6814
Echinococcus granulosus	peroxisome assembly protein 26	0.0194	0.7092	0.6814
Echinococcus multilocularis	tubulin epsilon chain	0.0139	0.4532	0.4008
Schistosoma mansoni	alpha tubulin	0.0194	0.7092	0.6814
Leishmania major	gamma-tubulin	0.0139	0.4532	0.4008
Loa Loa (eye worm)	alpha-tubulin	0.0194	0.7092	0.7092
Leishmania major	alpha tubulin	0.0194	0.7092	0.6814
Leishmania major	alpha tubulin	0.0194	0.7092	0.6814
Trichomonas vaginalis	tubulin beta chain, putative	0.0194	0.7092	0.6814
Loa Loa (eye worm)	alpha-tubulin isotype 2	0.0134	0.4285	0.4285
Brugia malayi	Tubulin gamma chain	0.0139	0.4532	0.4008
Wolbachia endosymbiont of Brugia malayi	cell division protein FtsZ	0.006	0.0873	0.5
Entamoeba histolytica	hypothetical protein	0.0094	0.2435	0.2036
Brugia malayi	Tubulin alpha chain	0.0194	0.7092	0.6814
Entamoeba histolytica	tubulin alpha-1 chain	0.0194	0.7092	0.6939
Plasmodium falciparum	alpha tubulin 1	0.0194	0.7092	0.6814
Giardia lamblia	Alpha-tubulin	0.0194	0.7092	0.6868
Treponema pallidum	cell division protein FtsZ	0.006	0.0873	0.5
Echinococcus multilocularis	tubulin gamma 1 chain	0.0139	0.4532	0.4008
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0077	0.1622	0.082
Entamoeba histolytica	phosphatidylinositol 3-kinase 1, putative	0.0115	0.3393	0.3045
Loa Loa (eye worm)	tubulin alpha chain	0.0194	0.7092	0.7092
Plasmodium falciparum	alpha tubulin 2	0.0194	0.7092	0.6814
Plasmodium vivax	tubulin alpha chain, putative	0.0194	0.7092	0.6814
Mycobacterium ulcerans	cell division protein FtsZ	0.006	0.0873	0.5
Plasmodium falciparum	tubulin epsilon chain, putative	0.0139	0.4532	0.4008
Brugia malayi	Tubulin alpha-2 chain	0.0194	0.7092	0.6814
Echinococcus multilocularis	tubulin alpha 3 chain	0.0194	0.7092	0.6814
Leishmania major	epsilon tubulin, putative	0.0139	0.4532	0.4008
Trichomonas vaginalis	tubulin gamma chain, putative	0.0139	0.4532	0.4008
Giardia lamblia	Gamma tubulin	0.0139	0.4532	0.411
Leishmania major	alpha tubulin	0.0194	0.7092	0.6814
Giardia lamblia	Alpha-tubulin	0.0194	0.7092	0.6868
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0118	0.3556	0.2939
Mycobacterium leprae	cell division protein FtsZ	0.006	0.0873	0.5
Leishmania major	alpha tubulin	0.0194	0.7092	0.6814
Brugia malayi	Tubulin alpha-2 chain	0.0194	0.7092	0.6814
Echinococcus granulosus	tubulin alpha chain	0.0194	0.7092	0.6814
Plasmodium vivax	tubulin alpha chain, putative	0.0194	0.7092	0.6814
Toxoplasma gondii	alpha-tubulin I, putative	0.0194	0.7092	0.6814
Trichomonas vaginalis	tubulin, putative	0.0079	0.1724	0.0932
Leishmania major	alpha tubulin	0.0194	0.7092	0.6814
Echinococcus granulosus	Tubulin alpha 1 chain	0.0194	0.7092	0.6814
Echinococcus multilocularis	phosphatidylinositol 4 phosphate 3 kinase C2	0.0077	0.1622	0.082
Trypanosoma cruzi	tubulin gamma chain	0.0139	0.4532	0.4008
Echinococcus granulosus	tubulin alpha chain	0.0194	0.7092	0.6814
Trichomonas vaginalis	tubulin beta chain, putative	0.0194	0.7092	0.6814
Echinococcus granulosus	tubulin alpha 3 chain	0.0194	0.7092	0.6814
Echinococcus multilocularis	tubulin alpha 1C chain	0.0194	0.7092	0.6814
Echinococcus multilocularis	phosphatidylinositol 4,5 bisphosphate 3 kinase	0.0222	0.8392	0.8238
Plasmodium vivax	tubulin gamma chain, putative	0.0139	0.4532	0.4008
Loa Loa (eye worm)	tubulin gamma chain	0.0139	0.4532	0.4532
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0079	0.1724	0.0932
Echinococcus multilocularis	tubulin alpha 3 chain	0.0194	0.7092	0.6814
Schistosoma mansoni	alpha tubulin	0.0194	0.7092	0.6814
Brugia malayi	phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative	0.0104	0.2901	0.2222
Schistosoma mansoni	tubulin subunit alpha	0.0194	0.7092	0.6814
Echinococcus granulosus	tubulin epsilon chain	0.0139	0.4532	0.4008
Trichomonas vaginalis	tubulin beta chain, putative	0.0079	0.1724	0.0932
Trypanosoma cruzi	epsilon tubulin, putative	0.0139	0.4532	0.4008
Loa Loa (eye worm)	tubulin alpha 2	0.0055	0.0626	0.0626
Schistosoma mansoni	tubulin subunit gamma	0.0139	0.4532	0.4008
Trypanosoma brucei	epsilon tubulin	0.0139	0.4532	0.4008
Echinococcus granulosus	phosphatidylinositol 45 bisphosphate 3 kinase	0.0222	0.8392	0.8238
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.0118	0.3556	0.2939
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0094	0.2435	0.2036
Loa Loa (eye worm)	tubulin alpha 2	0.0134	0.4285	0.4285
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0222	0.8392	0.8238
Leishmania major	alpha tubulin	0.0194	0.7092	0.6814
Trichomonas vaginalis	tubulin alpha chain, putative	0.0139	0.4532	0.4008
Echinococcus multilocularis	tubulin alpha chain	0.0194	0.7092	0.6814
Echinococcus granulosus	tubulin alpha 1C chain	0.0194	0.7092	0.6814
Echinococcus granulosus	tubulin subunit TubB	0.0194	0.7092	0.6814
Toxoplasma gondii	alpha tubulin TUBA1	0.0194	0.7092	0.6814
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0118	0.3556	0.3217
Loa Loa (eye worm)	tubulin beta chain	0.006	0.0873	0.0873
Trypanosoma brucei	alpha tubulin	0.0194	0.7092	0.6814
Echinococcus multilocularis	hypothetical protein	0.0194	0.7092	0.6814
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0118	0.3556	0.2939
Trypanosoma brucei	alpha tubulin	0.0194	0.7092	0.6814
Trichomonas vaginalis	tubulin, putative	0.0079	0.1724	0.0932
Schistosoma mansoni	tubulin subunit epsilon	0.0139	0.4532	0.4008
Loa Loa (eye worm)	tubulin alpha-2 chain	0.0194	0.7092	0.7092

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	< 1.4 nM	Inhibition of recombinant PI3Kalpha (unknown origin)-mediated 3,4,5-inositoltriphosphate formation after 30 mins by TAMRA-PIP3-based competitive fluorescence polarization assay	ChEMBL.	23265894
IC50 (binding)	= 0.036 uM	Inhibition of PI3Kalpha-mediated AKT Ser 473 phosphorylation in human PC3 cells	ChEMBL.	23265894

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: CHEMBL2322501

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 1724538