TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 371.369 | Formula: C17H18FN7O2
H donors: 3 H acceptors: 6 LogP: 1.34 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: COc1ncc(cc1F)Nc1ncc(cc1c1nc(C)nc(n1)N)[C@@H](O)C
InChi: 1S/C17H18FN7O2/c1-8(26)10-4-12(15-22-9(2)23-17(19)25-15)14(20-6-10)24-11-5-13(18)16(27-3)21-7-11/h4-8,26H,1-3H3,(H,20,24)(H2,19,22,23,25)/t8-/m0/s1
InChiKey: RFMMTRCKHHKIJM-QMMMGPOBSA-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		References
Homo sapiens	phosphoinositide-3-kinase, regulatory subunit 1 (alpha)	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Leishmania mexicana	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
Giardia lamblia	Phosphoinositide-3-kinase, catalytic, alpha polypeptide	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
Entamoeba histolytica	hypothetical protein	Get druggable targets OG5_127444	All targets in OG5_127444
Echinococcus multilocularis	expressed conserved protein	Get druggable targets OG5_130060	All targets in OG5_130060
Brugia malayi	SH2 domain containing protein	Get druggable targets OG5_130060	All targets in OG5_130060
Echinococcus granulosus	phosphatidylinositol 3 kinase regulatory subunit	Get druggable targets OG5_130060	All targets in OG5_130060
Echinococcus multilocularis	phosphatidylinositol 3 kinase regulatory subunit	Get druggable targets OG5_130060	All targets in OG5_130060
Echinococcus granulosus	phosphatidylinositol 45 bisphosphate 3 kinase	Get druggable targets OG5_127444	All targets in OG5_127444
Schistosoma japonicum	IPR000980,SH2 motif;IPR001720,PI3 kinase, P85 regulatory subunit,domain-containing	Get druggable targets OG5_130060	All targets in OG5_130060
Schistosoma japonicum	expressed protein	Get druggable targets OG5_130060	All targets in OG5_130060
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	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
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family 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
Schistosoma japonicum	IPR000198,RhoGAP;IPR008936,Rho GTPase activation protein,domain-containing	Get druggable targets OG5_130060	All targets in OG5_130060
Loa Loa (eye worm)	phosphatidylinositol 3	Get druggable targets OG5_127444	All targets in OG5_127444
Echinococcus granulosus	expressed conserved protein	Get druggable targets OG5_130060	All targets in OG5_130060
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_130060	All targets in OG5_130060
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, 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
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, putative	Get druggable targets OG5_127444	All targets in OG5_127444
Schistosoma japonicum	IPR000980,SH2 motif;IPR000198,RhoGAP;IPR008936,Rho GTPase activation protein,domain-containing	Get druggable targets OG5_130060	All targets in OG5_130060
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
Entamoeba histolytica	phosphatidylinositol 3-kinase, 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
Schistosoma mansoni	hypothetical protein	Get druggable targets OG5_130060	All targets in OG5_130060
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, 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
Schistosoma japonicum	ko:K02649 phosphoinositide-3-kinase, regulatory subunit, putative	Get druggable targets OG5_130060	All targets in OG5_130060
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
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
Echinococcus granulosus	phosphatidylinositol 3 kinase regulatory subunit	0.0105	0.0081	0.0019
Loa Loa (eye worm)	matrixin family protein	0.2748	0.5214	0.7375
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0099	0.0071	0.4974
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0136	0.0143	0.1363
Loa Loa (eye worm)	phosphatidylinositol 3	0.0134	0.0138	0.0195
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0098	0.0068	0.475
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0123	0.0117	0.0819
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.0136	0.0143	1
Echinococcus multilocularis	phosphatidylinositol 4,5 bisphosphate 3 kinase	0.0241	0.0345	0.0285
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0109	0.0089	0.6251
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0123	0.0117	0.8156
Trichomonas vaginalis	PIKK family atypical protein kinase	0.012	0.0111	0.7758
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0134	0.0138	0.0191
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0112	0.0095	0.6638
Loa Loa (eye worm)	hypothetical protein	0.0095	0.0062	0.0088
Loa Loa (eye worm)	matrixin family protein	0.3704	0.707	1
Schistosoma mansoni	matrix metallopeptidase-9 (M10 family)	0.1119	0.205	0.5403
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, putative	0.0136	0.0143	1
Brugia malayi	phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative	0.0104	0.0081	0.0026
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0123	0.0116	0.8138
Onchocerca volvulus	Matrilysin homolog	0.3496	0.6667	1
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0134	0.0138	0.9603
Schistosoma mansoni	matrix metallopeptidase-7 (M10 family)	0.1987	0.3737	1
Brugia malayi	Matrixin family protein	0.3704	0.707	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.012	0.0111	0.7758
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0134	0.0138	0.1181
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0098	0.0068	0.475
Mycobacterium tuberculosis	Probable peptidoglycan hydrolase	0.1509	0.2808	0.5
Schistosoma mansoni	hypothetical protein	0.1717	0.3212	0.8569
Leishmania major	hypothetical protein, conserved	0.0403	0.0661	1
Mycobacterium leprae	PROBABLE HYDROLASE	0.1509	0.2808	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0088	0.0048	0.3388
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0098	0.0068	0.0006
Echinococcus granulosus	DNA dependent protein kinase catalytic subunit	0.1098	0.201	0.196
Loa Loa (eye worm)	hypothetical protein	0.1987	0.3737	0.5285
Loa Loa (eye worm)	hypothetical protein	0.1239	0.2284	0.323
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0134	0.0138	0.0108
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0098	0.0068	0.475
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0134	0.0138	0.1181
Echinococcus granulosus	expressed conserved protein	0.0099	0.007	0.0007
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0093	0.0058	0.4071
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0241	0.0345	0.0756
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0109	0.009	0.6257
Toxoplasma gondii	target of rapamycin (TOR), putative	0.012	0.0111	1
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0134	0.0138	1
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0134	0.0138	0.1271
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0136	0.0143	0.1363
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0099	0.0071	0.4974
Trichomonas vaginalis	PIKK family atypical protein kinase	0.012	0.0111	0.7758
Loa Loa (eye worm)	matrix metalloproteinase	0.1239	0.2284	0.323
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0112	0.0095	0.6638
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0134	0.0138	0.0076
Loa Loa (eye worm)	hypothetical protein	0.0411	0.0675	0.0955
Onchocerca volvulus		0.1717	0.3212	0.2117
Echinococcus multilocularis	expressed conserved protein	0.0099	0.007	0.0007
Loa Loa (eye worm)	hypothetical protein	0.1239	0.2284	0.323
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0098	0.0068	0.475
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0109	0.0089	0.6251
Trypanosoma cruzi	target of rapamycin kinase 3	0.0123	0.0117	0.0881
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0134	0.0138	0.9645
Brugia malayi	Matrixin family protein	0.1239	0.2284	0.317
Brugia malayi	Matrixin family protein	0.1239	0.2284	0.317
Trichomonas vaginalis	PIKK family atypical protein kinase	0.012	0.0111	0.7758
Brugia malayi	Hemopexin family protein	0.1717	0.3212	0.4494
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0134	0.0138	0.1271
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0098	0.0068	0.475
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0136	0.0143	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0082	0.0037	0.2564
Echinococcus multilocularis	matrix metallopeptidase 7 (M10 family)	0.5213	1	1
Giardia lamblia	GTOR	0.0134	0.0138	1
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0134	0.0138	1
Brugia malayi	Matrixin family protein	0.1239	0.2284	0.317
Brugia malayi	Matrixin family protein	0.1239	0.2284	0.317
Brugia malayi	SH2 domain containing protein	0.0411	0.0675	0.0875
Entamoeba histolytica	hypothetical protein	0.0112	0.0096	0.633
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0136	0.0143	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0109	0.009	0.6257
Trichomonas vaginalis	PIKK family atypical protein kinase	0.012	0.0111	0.7758
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0134	0.0138	0.9645
Onchocerca volvulus	Matrix metalloproteinase homolog	0.2748	0.5214	0.6685
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0109	0.009	0.6257
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0079	0.0031	0.2184
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0123	0.0116	0.8138
Brugia malayi	Matrix metalloprotease, N-terminal domain containing protein	0.1509	0.2808	0.3918
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0134	0.0138	0.9603
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0136	0.0143	0.0115
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0098	0.0068	0.3986
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0123	0.0116	0.8138
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0123	0.0116	0.8138
Echinococcus granulosus	phosphatidylinositol 45 bisphosphate 3 kinase	0.0241	0.0345	0.0285
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0112	0.0096	0.633
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0079	0.0031	0.2184
Trichomonas vaginalis	PIKK family atypical protein kinase	0.012	0.0111	0.7758
Loa Loa (eye worm)	phosphatidylinositol 3	0.0098	0.0068	0.0096
Mycobacterium ulcerans	hydrolase	0.1509	0.2808	0.5
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0098	0.0068	0.0006
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	0.1098	0.201	0.196
Echinococcus multilocularis	phosphatidylinositol 3 kinase regulatory subunit	0.0105	0.0081	0.0019
Schistosoma mansoni	hypothetical protein	0.0099	0.007	0.0004
Loa Loa (eye worm)	hypothetical protein	0.1509	0.2808	0.3972
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0098	0.0068	0.0008
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0109	0.009	0.6257
Loa Loa (eye worm)	phosphatidylinositol 3	0.0216	0.0298	0.0422
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0123	0.0116	0.8138
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0079	0.0031	0.2184
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0109	0.0089	0.6251
Trypanosoma cruzi	hypothetical protein, conserved	0.0382	0.0619	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0134	0.0138	0.9645
Trichomonas vaginalis	PIKK family atypical protein kinase	0.012	0.0111	0.7758
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0134	0.0138	0.0076
Entamoeba histolytica	phosphatidylinositol 3-kinase 1, putative	0.0115	0.0101	0.6715
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0098	0.0068	0.3986

Activities

Activity type	Activity value	Assay description	Source	Reference
CL (ADMET)	< 14 microL/min/mg	Intrinsic clearance in human liver microsomes at 1 uM after 30 mins	ChEMBL.	25466188
IC50 (binding)	> 25 uM	Inhibition of recombinant N-terminally GST-tagged mTOR (1360 to 2549 aa) (unknown origin) assessed as inhibition of 27BP1 phosphorylation after 90 mins by TR-FRET assay	ChEMBL.	25466188
Ki (binding)	= 0.048 uM	Inhibition of human N-terminal poly-His tagged p110 alpha/ p85alpha expressed in Sf9 Baculovirus system after 20 mins by AlphaScreen assay	ChEMBL.	25466188

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: CHEMBL3357866

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 943245