TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 500.473 | Formula: C24H23F3N6O3
H donors: 0 H acceptors: 5 LogP: 2.6 Rotable bonds: 7
Rule of 5 violations (Lipinski): 2
SMILES: COc1ncc(cc1C(F)(F)F)N1CCc2c(C1)c(ncn2)O[C@H]1CCN(C1)C(=O)c1ccncc1
InChi: 1S/C24H23F3N6O3/c1-35-22-19(24(25,26)27)10-16(11-29-22)32-9-5-20-18(13-32)21(31-14-30-20)36-17-4-8-33(12-17)23(34)15-2-6-28-7-3-15/h2-3,6-7,10-11,14,17H,4-5,8-9,12-13H2,1H3/t17-/m0/s1
InChiKey: TVMZFAAGACTFJJ-KRWDZBQOSA-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	No references
Homo sapiens	phosphatidylinositol-4,5-bisphosphate 3-kinase, catalytic subunit delta	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
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
Entamoeba histolytica	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
Loa Loa (eye worm)	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
Leishmania donovani	phosphatidylinositol 3-kinase 2, 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
Trypanosoma cruzi	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
Leishmania mexicana	phosphatidylinositol 3-kinase, 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
Loa Loa (eye worm)	phosphatidylinositol 3	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	phosphatidylinositol kinase, putative	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
Giardia lamblia	Phosphoinositide-3-kinase, catalytic, alpha polypeptide	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
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	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

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	Clan CA, family C1, papain-like cysteine peptidase	0.0083	0.0718	0.1412
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0249	0.4961	1
Entamoeba histolytica	phosphatidylinositol 3-kinase 1, putative	0.023	0.4472	0.9608
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0083	0.0718	0.1412
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0083	0.0718	0.337
Trypanosoma cruzi	phosphatidylinositol 3-kinase vps34-like	0.0079	0.0611	0.1105
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0079	0.0611	0.118
Brugia malayi	cathepsin B-like cysteine proteinase	0.0249	0.4961	1
Plasmodium vivax	vivapain-2	0.0083	0.0718	0.5
Loa Loa (eye worm)	hypothetical protein	0.0153	0.2513	0.281
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0445	1	1
Echinococcus granulosus	cathepsin b	0.0249	0.4961	0.4925
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0249	0.4961	0.4925
Onchocerca volvulus	Cathepsin L homolog	0.0083	0.0718	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0083	0.0718	0.337
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0083	0.0718	0.5
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0091	0.0928	0.1752
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0237	0.4652	0.9368
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0083	0.0718	0.1412
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0083	0.0718	0.0652
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0083	0.0718	0.1412
Entamoeba histolytica	cysteine proteinase, putative	0.0083	0.0718	0.1412
Trypanosoma cruzi	cysteine peptidase, putative	0.0083	0.0718	0.1323
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0083	0.0718	0.1412
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0083	0.0718	0.337
Onchocerca volvulus		0.0083	0.0718	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0083	0.0718	0.0652
Onchocerca volvulus	Cathepsin F homolog	0.0083	0.0718	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0249	0.4961	0.4925
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0083	0.0718	0.5
Loa Loa (eye worm)	hypothetical protein	0.0083	0.0719	0.0746
Brugia malayi	Cathepsin L-like precursor	0.0083	0.0718	0.1323
Loa Loa (eye worm)	cathepsin B	0.0091	0.0928	0.0986
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0083	0.0718	0.1412
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0083	0.0718	0.1412
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0083	0.0718	0.1412
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, putative	0.0237	0.4652	1
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.0237	0.4652	1
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0091	0.0928	1
Echinococcus multilocularis	cathepsin b	0.0249	0.4961	0.4571
Loa Loa (eye worm)	hypothetical protein	0.0083	0.0718	0.0745
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0083	0.0718	0.337
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0083	0.0718	0.337
Onchocerca volvulus		0.0083	0.0718	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0083	0.0718	0.337
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0083	0.0718	0.1412
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0083	0.0718	0.1412
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0083	0.0718	0.1412
Giardia lamblia	Cathepsin B precursor	0.0091	0.0928	0.6143
Echinococcus multilocularis	cathepsin b	0.0249	0.4961	0.4571
Entamoeba histolytica	cysteine protease, putative	0.0083	0.0718	0.1412
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0162	0.275	0.5849
Brugia malayi	Cathepsin L-like precursor	0.0083	0.0718	0.1323
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0079	0.0611	0.1105
Plasmodium vivax	vivapain-2	0.0083	0.0718	0.5
Trypanosoma cruzi	cysteine peptidase, putative	0.0083	0.0718	0.1323
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0237	0.4652	0.9368
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0083	0.0718	0.1412
Giardia lamblia	Cathepsin B precursor	0.0091	0.0928	0.6143
Brugia malayi	phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative	0.0208	0.3928	0.7888
Loa Loa (eye worm)	fibroinase	0.0083	0.0718	0.0745
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0083	0.0718	0.337
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0105	0.1273	0.2623
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0237	0.4652	1
Echinococcus granulosus	phosphatidylinositol 4 phosphate 3 kinase C2	0.0153	0.2513	0.2459
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0083	0.0718	0.1412
Echinococcus granulosus	cathepsin l1	0.0083	0.0718	0.0652
Onchocerca volvulus		0.0083	0.0718	1
Toxoplasma gondii	cathepsin B	0.0091	0.0928	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0083	0.0718	0.1412
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0083	0.0718	0.0745
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0083	0.0718	0.1412
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0083	0.0718	0.1412
Schistosoma mansoni	cathepsin F (C01 family)	0.0083	0.0718	0.0652
Brugia malayi	Papain family cysteine protease containing protein	0.0083	0.0718	0.1323
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0083	0.0718	0.5
Trypanosoma cruzi	cysteine peptidase, putative	0.0083	0.0718	0.1323
Brugia malayi	Cathepsin L-like precursor	0.0083	0.0718	0.1323
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0249	0.4961	0.4925
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0083	0.0718	0.337
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0237	0.4652	1
Loa Loa (eye worm)	ctsf protein	0.0083	0.0718	0.0745
Onchocerca volvulus		0.0083	0.0718	1
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0237	0.4652	0.9368
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0072	0.0431	0.0737
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0083	0.0718	0.1412
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0153	0.2513	0.4994
Loa Loa (eye worm)	cysteine protease	0.0083	0.0718	0.0745
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0083	0.0718	0.1412
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0188	0.3412	0.7293
Onchocerca volvulus		0.0083	0.0718	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0083	0.0718	0.0745
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0249	0.4961	0.4925
Schistosoma mansoni	cathepsin F (C01 family)	0.0083	0.0718	0.0652
Echinococcus multilocularis	phosphatidylinositol 4,5 bisphosphate 3 kinase	0.0445	1	1
Entamoeba histolytica	hypothetical protein	0.0188	0.3412	0.7293
Giardia lamblia	Phosphoinositide-3-kinase, catalytic, alpha polypeptide	0.0114	0.151	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.0397	0.876	1
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0091	0.0928	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0083	0.0718	0.1412
Loa Loa (eye worm)	hypothetical protein	0.0249	0.4961	0.5628
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0083	0.0718	0.1412
Giardia lamblia	Cathepsin B precursor	0.0091	0.0928	0.6143
Echinococcus multilocularis	phosphatidylinositol 4 phosphate 3 kinase C2	0.0153	0.2513	0.1934
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0083	0.0718	0.1412
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0079	0.0611	0.118
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0079	0.0611	0.118
Onchocerca volvulus	Cathepsin L homolog	0.0083	0.0718	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0083	0.0718	0.1412
Brugia malayi	Cathepsin L-like precursor	0.0083	0.0718	0.1323
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0083	0.0718	0.337
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0079	0.0611	0.118
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0083	0.0718	0.1412
Brugia malayi	Cathepsin L-like precursor	0.0083	0.0718	0.1323
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0083	0.0718	0.337
Trypanosoma cruzi	cruzipain precursor, putative	0.0083	0.0718	0.1323
Echinococcus granulosus	cathepsin b	0.0249	0.4961	0.4925
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0083	0.0718	0.1412
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0091	0.0928	0.1871
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0083	0.0718	0.1412
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0079	0.0611	0.0544
Trypanosoma cruzi	cysteine peptidase, putative	0.0083	0.0718	0.1323
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0162	0.275	0.5849
Onchocerca volvulus		0.0083	0.0718	1
Entamoeba histolytica	cysteine proteinase, putative	0.0083	0.0718	0.1412
Onchocerca volvulus		0.0083	0.0718	1
Brugia malayi	Cathepsin L-like precursor	0.0083	0.0718	0.1323
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0083	0.0718	0.337
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0091	0.0928	0.0863
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0079	0.0611	0.118
Loa Loa (eye worm)	phosphatidylinositol 3	0.0072	0.0431	0.0415

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 25 nM	BindingDB_Patents: Enzyme Assay. Test of Lipid Kinase Activity: The kinase reaction is performed in a final volume of 50 uL per well of a half area COSTAR, 96 well plate. The final concentrations of ATP and phosphatidyl inositol in the assay are 5 uM and 6 ug/mL, respectively. The reaction is started by the addition of PI3 kinase, e.g. PI3 kinase delta;. Refer to the patent for more info.	ChEMBL.	No reference
IC50 (binding)	= 656 nM	BindingDB_Patents: Enzyme Assay. Test of Lipid Kinase Activity: The kinase reaction is performed in a final volume of 50 µl per well of a half area COSTAR, 96 well plate. The final concentrations of ATP and phosphatidyl inositol in the assay are 5 µM and 6 µg/mL, respectively. The reaction is started by the addition of PI3 kinase, e.g. PI3 kinase d. Refer to the patent for more info.	ChEMBL.	No reference

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: CHEMBL3643394

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1994980