TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 441.528 | Formula: C25H27N7O
H donors: 2 H acceptors: 5 LogP: 3.48 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: O=C(c1cn(c2c1c(N)ncn2)C(C)C)c1cncc(n1)N[C@@H]1CCC[C@@H]1c1ccccc1
InChi: 1S/C25H27N7O/c1-15(2)32-13-18(22-24(26)28-14-29-25(22)32)23(33)20-11-27-12-21(31-20)30-19-10-6-9-17(19)16-7-4-3-5-8-16/h3-5,7-8,11-15,17,19H,6,9-10H2,1-2H3,(H,30,31)(H2,26,28,29)/t17-,19-/m1/s1
InChiKey: DINCQWMGMYFLCH-IEBWSBKVSA-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
Mus musculus	phosphatidylinositol 3-kinase, catalytic, alpha polypeptide	Starlite/ChEMBL	References
Homo sapiens	3-phosphoinositide dependent protein kinase 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Candida albicans	similar to S. cerevisiae protein kinases PKH1 (YDR490C) and PKH2 (YOL100W) involved in MAPKKK cascade	Get druggable targets OG5_128785	All targets in OG5_128785
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	Get druggable targets OG5_127444	All targets in OG5_127444
Entamoeba histolytica	protein kinase, putative	Get druggable targets OG5_128785	All targets in OG5_128785
Schistosoma japonicum	ko:K06276 3-phosphoinositide dependent protein kinase-1, putative	Get druggable targets OG5_128785	All targets in OG5_128785
Loa Loa (eye worm)	AGC/PDK1 protein kinase	Get druggable targets OG5_128785	All targets in OG5_128785
Brugia malayi	phosphoinositide-dependent protein kinase I	Get druggable targets OG5_128785	All targets in OG5_128785
Trichomonas vaginalis	AGC family protein kinase	Get druggable targets OG5_128785	All targets in OG5_128785
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
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	Get druggable targets OG5_127444	All targets in OG5_127444
Loa Loa (eye worm)	AGC/PDK1 protein kinase	Get druggable targets OG5_128785	All targets in OG5_128785
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, 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
Brugia malayi	Protein kinase domain containing protein	Get druggable targets OG5_128785	All targets in OG5_128785
Echinococcus multilocularis	3 phosphoinositide dependent protein kinase 1	Get druggable targets OG5_128785	All targets in OG5_128785
Echinococcus granulosus	3-phosphoinositide-dependent protein kinase 1	Get druggable targets OG5_128785	All targets in OG5_128785
Candida albicans	similar to S. cerevisiae protein kinases PKH1 (YDR490C) and PKH2 (YOL100W) involved in MAPKKK cascade	Get druggable targets OG5_128785	All targets in OG5_128785
Echinococcus multilocularis	phosphatidylinositol 4,5 bisphosphate 3 kinase	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
Leishmania donovani	phosphatidylinositol 3-kinase 2, putative	Get druggable targets OG5_127444	All targets in OG5_127444
Trichomonas vaginalis	AGC family protein kinase	Get druggable targets OG5_128785	All targets in OG5_128785
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
Echinococcus granulosus	phosphatidylinositol 45 bisphosphate 3 kinase	Get druggable targets OG5_127444	All targets in OG5_127444
Schistosoma mansoni	serine/threonine protein kinase	Get druggable targets OG5_128785	All targets in OG5_128785
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	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 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
Trichomonas vaginalis	AGC family protein kinase	Get druggable targets OG5_128785	All targets in OG5_128785
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
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 1, 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

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 3-kinase, catalytic, alpha polypeptide	1068 aa	927 aa	29.0 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.0088	0.2623	0.2929
Onchocerca volvulus		0.0088	0.2623	0.5
Schistosoma mansoni	cercarial elastase (S01 family)	0.0088	0.2623	0.2623
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0118	0.4304	1
Loa Loa (eye worm)	hypothetical protein	0.0088	0.2623	0.2929
Loa Loa (eye worm)	hypothetical protein	0.0077	0.2025	0.223
Brugia malayi	Chymotrypsin-like protease CTRL-1 precursor	0.0088	0.2623	0.6095
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0118	0.4304	1
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0222	1	1
Schistosoma mansoni	hypothetical protein	0.0088	0.2623	0.2623
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0118	0.4304	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.0198	0.8679	1
Loa Loa (eye worm)	hypothetical protein	0.0088	0.2623	0.2929
Mycobacterium ulcerans	hypothetical protein	0.0088	0.2623	0.5
Loa Loa (eye worm)	AGC/PDK1 protein kinase	0.0059	0.1053	0.1095
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0088	0.2623	0.2623
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0081	0.2278	0.5294
Schistosoma mansoni	cercarial elastase (S01 family)	0.0088	0.2623	0.2623
Echinococcus multilocularis	subfamily S1A unassigned peptidase (S01 family)	0.0088	0.2623	0.1755
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0052	0.0704	0.1637
Loa Loa (eye worm)	trypsin family protein	0.0088	0.2623	0.2929
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0088	0.2623	0.2623
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0088	0.2623	0.2623
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.0118	0.4304	1
Loa Loa (eye worm)	hypothetical protein	0.0088	0.2623	0.2929
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.004	0	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0059	0.1053	0.2447
Echinococcus granulosus	enteropeptidase	0.0088	0.2623	0.1755
Onchocerca volvulus		0.0088	0.2623	0.5
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0118	0.4304	1
Schistosoma mansoni	hypothetical protein	0.0088	0.2623	0.2623
Entamoeba histolytica	protein kinase, putative	0.0059	0.1053	0.2447
Echinococcus granulosus	phosphatidylinositol 4 phosphate 3 kinase C2	0.0077	0.2025	0.1087
Echinococcus granulosus	Peptidase S1 S6 chymotrypsin Hap	0.0088	0.2623	0.1755
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0088	0.2623	0.2623
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0081	0.2278	0.5294
Brugia malayi	Trypsin family protein	0.0088	0.2623	0.6095
Schistosoma mansoni	cercarial elastase (S01 family)	0.0088	0.2623	0.2623
Echinococcus multilocularis	Mastin	0.0088	0.2623	0.1755
Loa Loa (eye worm)	AGC/PDK1 protein kinase	0.0059	0.1053	0.1095
Brugia malayi	Trypsin-like protease protein 5	0.0088	0.2623	0.6095
Onchocerca volvulus		0.0088	0.2623	0.5
Brugia malayi	hypothetical protein	0.0088	0.2623	0.6095
Onchocerca volvulus		0.0088	0.2623	0.5
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, putative	0.0118	0.4304	1
Brugia malayi	Trypsin family protein	0.0088	0.2623	0.6095
Schistosoma mansoni	cercarial elastase (S01 family)	0.0088	0.2623	0.2623
Brugia malayi	Trypsin family protein	0.0088	0.2623	0.6095
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0088	0.2623	0.2623
Echinococcus granulosus	transmembrane protease serine 3	0.0088	0.2623	0.1755
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0094	0.2983	0.6931
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0118	0.4304	1
Schistosoma mansoni	serine/threonine protein kinase	0.0059	0.1053	0.1053
Echinococcus granulosus	subfamily S1A unassigned peptidase S01 family	0.0088	0.2623	0.1755
Schistosoma mansoni	cercarial elastase (S01 family)	0.0088	0.2623	0.2623
Echinococcus multilocularis	Peptidase S1 S6, chymotrypsin Hap	0.0088	0.2623	0.1755
Giardia lamblia	Phosphoinositide-3-kinase, catalytic, alpha polypeptide	0.0057	0.0958	0.5
Loa Loa (eye worm)	hypothetical protein	0.0088	0.2623	0.2929
Echinococcus granulosus	Mastin	0.0088	0.2623	0.1755
Schistosoma mansoni	cercarial elastase (S01 family)	0.0088	0.2623	0.2623
Onchocerca volvulus		0.0088	0.2623	0.5
Brugia malayi	phosphoinositide-dependent protein kinase I	0.0059	0.1053	0.2447
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0088	0.2623	0.2623
Echinococcus multilocularis	phosphatidylinositol 4,5 bisphosphate 3 kinase	0.0222	1	1
Loa Loa (eye worm)	hypothetical protein	0.0088	0.2623	0.2929
Schistosoma mansoni	cercarial elastase (S01 family)	0.0088	0.2623	0.2623
Loa Loa (eye worm)	hypothetical protein	0.0088	0.2623	0.2929
Entamoeba histolytica	phosphatidylinositol 3-kinase 1, putative	0.0115	0.4112	0.9555
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0088	0.2623	0.2623
Schistosoma mansoni	cercarial elastase (S01 family)	0.0088	0.2623	0.2623
Echinococcus granulosus	glycoprotein Antigen 5	0.0088	0.2623	0.1755
Schistosoma mansoni	cercarial elastase (S01 family)	0.0088	0.2623	0.2623
Brugia malayi	Trypsin family protein	0.0088	0.2623	0.6095
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0077	0.2025	0.4706
Schistosoma mansoni	cercarial elastase (S01 family)	0.0088	0.2623	0.2623
Echinococcus multilocularis	phosphatidylinositol 4 phosphate 3 kinase C2	0.0077	0.2025	0.1087
Echinococcus multilocularis	glycoprotein Antigen 5	0.0088	0.2623	0.1755
Trichomonas vaginalis	AGC family protein kinase	0.0059	0.1053	0.2447
Echinococcus multilocularis	transmembrane protease serine 3	0.0088	0.2623	0.1755
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.0088	0.2623	0.2623
Brugia malayi	Protein kinase domain containing protein	0.0059	0.1053	0.2447
Brugia malayi	phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative	0.0104	0.3533	0.8209
Entamoeba histolytica	hypothetical protein	0.0094	0.2983	0.6931
Onchocerca volvulus		0.0088	0.2623	0.5
Schistosoma mansoni	cercarial elastase (S01 family)	0.0088	0.2623	0.2623
Trichomonas vaginalis	AGC family protein kinase	0.0059	0.1053	0.2447
Echinococcus multilocularis	enteropeptidase	0.0088	0.2623	0.1755

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 2 nM	Inhibition of recombinant human His-tagged PDK1 catalytic domain using Ac-Sox-PKTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIAD-NH2 as substrate by fluorescence-based spectrophotometry	ChEMBL.	22040023
Ki (binding)	= 130 nM	Inhibition of mouse PI3Kalpha after 30 mins by fluorescence polarization assay	ChEMBL.	22040023

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: CHEMBL1940245

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 1601113