TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 351.404 | Formula: C22H17N5
H donors: 1 H acceptors: 3 LogP: 4.34 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: Nc1ncnc2c1c(nn2Cc1ccccc1)c1ccc2c(c1)cccc2
InChi: 1S/C22H17N5/c23-21-19-20(18-11-10-16-8-4-5-9-17(16)12-18)26-27(22(19)25-14-24-21)13-15-6-2-1-3-7-15/h1-12,14H,13H2,(H2,23,24,25)
InChiKey: KBISPTKNKNERJS-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	protein kinase, DNA-activated, catalytic polypeptide	Starlite/ChEMBL	References
Homo sapiens	phosphatidylinositol-4,5-bisphosphate 3-kinase, catalytic subunit gamma	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, 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 1, 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 donovani	phosphatidylinositol 3-kinase 2, 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
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, 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
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	Get druggable targets OG5_132688	All targets in OG5_132688
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	phosphatidylinositol 4,5 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
Echinococcus granulosus	DNA dependent protein kinase catalytic subunit	Get druggable targets OG5_132688	All targets in OG5_132688
Giardia lamblia	Phosphoinositide-3-kinase, catalytic, alpha polypeptide	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
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 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
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
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family 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

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	muscleblind protein	0.0166	0.443	0.4809
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, putative	0.0146	0.3794	1
Onchocerca volvulus		0.0042	0.0505	0.5
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0268	0.766	1
Echinococcus multilocularis	geminin	0.0189	0.5136	0.5575
Schistosoma mansoni	hypothetical protein	0.004	0.0442	0.0442
Mycobacterium ulcerans	lipase LipD	0.0042	0.0505	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0042	0.0505	0.1331
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0051	0.0786	0.0853
Entamoeba histolytica	hypothetical protein	0.004	0.0442	0.1166
Mycobacterium ulcerans	esterase/lipase LipP	0.0042	0.0505	0.5
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0146	0.3794	1
Loa Loa (eye worm)	hypothetical protein	0.005	0.0757	0.1709
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0042	0.0505	0.0505
Entamoeba histolytica	hypothetical protein	0.0117	0.2878	0.7586
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0051	0.0786	0.0853
Loa Loa (eye worm)	metabotropic GABA-B receptor subtype 2	0.0027	0.0025	0.0056
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0505	0.114
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.004	0.0442	0.048
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0096	0.2214	0.4997
Leishmania major	hypothetical protein, conserved	0.0042	0.0505	0.1737
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0102	0.2389	0.6299
Onchocerca volvulus		0.0042	0.0505	0.5
Loa Loa (eye worm)	hypothetical protein	0.0096	0.2214	0.4997
Giardia lamblia	Phosphoinositide-3-kinase, catalytic, alpha polypeptide	0.0073	0.1474	1
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0052	0.081	1
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0789	0.1781
Echinococcus granulosus	phosphatidylinositol 4 phosphate 3 kinase C2	0.0096	0.2214	0.2403
Echinococcus multilocularis	phosphatidylinositol 4 phosphate 3 kinase C2	0.0096	0.2214	0.2403
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0052	0.081	0.2135
Trypanosoma brucei	hypothetical protein, conserved	0.0042	0.0505	0.6236
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0146	0.3794	0.8563
Mycobacterium leprae	Probable lipase LipE	0.0042	0.0505	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0051	0.0786	0.0786
Trichomonas vaginalis	penicillin-binding protein, putative	0.0042	0.0505	0.1331
Echinococcus granulosus	phosphatidylinositol 45 bisphosphate 3 kinase	0.0146	0.3794	0.4117
Brugia malayi	beta-lactamase family protein	0.0042	0.0505	0.114
Loa Loa (eye worm)	phosphatidylinositol 3	0.0117	0.2878	0.6496
Loa Loa (eye worm)	glutamate receptor	0.0041	0.0478	0.1079
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0052	0.081	0.2135
Echinococcus granulosus	geminin	0.0189	0.5136	0.5575
Onchocerca volvulus		0.0042	0.0505	0.5
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0117	0.2878	0.7586
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0505	0.114
Giardia lamblia	Phosphoinositide-3-kinase, class 3	0.0037	0.0359	0.2433
Loa Loa (eye worm)	hypothetical protein	0.0166	0.443	1
Loa Loa (eye worm)	glutamate receptor	0.0027	0.0025	0.0056
Echinococcus multilocularis	muscleblind protein 1	0.0166	0.443	0.4809
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0051	0.0786	0.0786
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0146	0.3794	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.004	0.0442	0.048
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0146	0.3794	1
Mycobacterium ulcerans	hypothetical protein	0.0042	0.0505	0.5
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0042	0.0505	0.5
Schistosoma mansoni	hypothetical protein	0.0189	0.5136	0.5136
Brugia malayi	Muscleblind-like protein	0.0166	0.443	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0051	0.0786	0.1774
Plasmodium vivax	hypothetical protein, conserved	0.0042	0.0505	0.5
Brugia malayi	beta-lactamase	0.0042	0.0505	0.114
Entamoeba histolytica	hypothetical protein	0.004	0.0442	0.1166
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0052	0.081	0.2135
Entamoeba histolytica	phosphatidylinositol 3-kinase 1, putative	0.0138	0.3528	0.93
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0146	0.3794	1
Echinococcus multilocularis	muscleblind protein	0.0166	0.443	0.4809
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0052	0.081	0.1828
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0052	0.081	0.2135
Trichomonas vaginalis	D-aminoacylase, putative	0.0042	0.0505	0.1331
Trichomonas vaginalis	D-aminoacylase, putative	0.0042	0.0505	0.1331
Trichomonas vaginalis	esterase, putative	0.0042	0.0505	0.1331
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0052	0.081	0.2135
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0025	0.0056
Echinococcus granulosus	beta LACTamase domain containing family member	0.0042	0.0505	0.0548
Schistosoma mansoni	metabotropic glutamate receptor 2 3 (mglur group 2)	0.0041	0.0478	0.0478
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0051	0.0786	0.0853
Loa Loa (eye worm)	beta-lactamase	0.0042	0.0505	0.114
Trypanosoma cruzi	phosphatidylinositol 3-kinase vps34-like	0.0052	0.081	0.2135
Brugia malayi	hypothetical protein	0.004	0.0442	0.0999
Loa Loa (eye worm)	receptor family ligand binding region containing protein	0.0027	0.0025	0.0056
Trypanosoma cruzi	hypothetical protein, conserved	0.011	0.2641	0.6962
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0146	0.3794	0.3794
Mycobacterium leprae	conserved hypothetical protein	0.0042	0.0505	0.5
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0052	0.081	0.081
Schistosoma mansoni	transcription factor LCR-F1	0.004	0.0442	0.0442
Toxoplasma gondii	ABC1 family protein	0.0042	0.0505	1
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0102	0.2389	0.6299
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0042	0.0505	0.0505
Entamoeba histolytica	hypothetical protein	0.004	0.0442	0.1166
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.0146	0.3794	1
Entamoeba histolytica	hypothetical protein	0.004	0.0442	0.1166
Brugia malayi	beta-lactamase family protein	0.0042	0.0505	0.114
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0042	0.0505	0.114
Trichomonas vaginalis	penicillin-binding protein, putative	0.0042	0.0505	0.1331
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0051	0.0786	0.0786
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0051	0.0786	0.0853
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0505	0.114
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0051	0.0786	0.1774
Loa Loa (eye worm)	hypothetical protein	0.0166	0.443	1
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0042	0.0505	0.114
Schistosoma mansoni	hypothetical protein	0.0189	0.5136	0.5136
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0042	0.0505	0.0548
Trypanosoma cruzi	hypothetical protein, conserved	0.0042	0.0505	0.1331
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0505	0.114
Leishmania major	hypothetical protein, conserved	0.0118	0.2907	1
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	0.0318	0.9214	1
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0505	0.114
Echinococcus multilocularis	phosphatidylinositol 4,5 bisphosphate 3 kinase	0.0146	0.3794	0.4117
Brugia malayi	metabotropic glutamate receptor type 2	0.0051	0.0789	0.1781
Loa Loa (eye worm)	phosphatidylinositol 3	0.0043	0.0544	0.1229
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0067	0.1298	0.3422
Echinococcus multilocularis	metabotropic glutamate receptor 5	0.0051	0.0789	0.0857
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0043	0.0544	0.1435
Mycobacterium ulcerans	beta-lactamase	0.0042	0.0505	0.5
Trichomonas vaginalis	D-aminoacylase, putative	0.0042	0.0505	0.1331
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0505	0.114
Echinococcus granulosus	DNA dependent protein kinase catalytic subunit	0.0318	0.9214	1
Brugia malayi	Metabotropic glutamate receptor precursor.	0.0027	0.0025	0.0056
Echinococcus granulosus	metabotropic glutamate receptor 5	0.0051	0.0789	0.0857
Brugia malayi	Receptor family ligand binding region containing protein	0.0027	0.0025	0.0056

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)		Inhibition of recombinant c-Src by radioactive phosphotransfer assay in presence of 10 uM ATP	ChEMBL.	18849971
IC50 (binding)		Inhibition of recombinant EphB4R by radioactive phosphotransfer assay in presence of 10 uM ATP	ChEMBL.	18849971
IC50 (binding)		Inhibition of recombinant VEGFR2 by radioactive phosphotransfer assay in presence of 10 uM ATP	ChEMBL.	18849971
IC50 (binding)		Inhibition of recombinant HCK by radioactive phosphotransfer assay in presence of 10 uM ATP	ChEMBL.	18849971
IC50 (binding)		Inhibition of recombinant c-Abl by radioactive phosphotransfer assay in presence of 10 uM ATP	ChEMBL.	18849971
IC50 (binding)		Inhibition of recombinant PI4Kbeta by radioactive phosphotransfer assay in presence of 10 uM ATP	ChEMBL.	18849971
IC50 (binding)		Inhibition of recombinant EGFR by radioactive phosphotransfer assay in presence of 10 uM ATP	ChEMBL.	18849971
IC50 (binding)	= 2.1 uM	Inhibition of DNA-PK by radioactive phosphotransfer assay in presence of 10 uM ATP	ChEMBL.	18849971
IC50 (binding)	= 17 uM	Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP	ChEMBL.	18849971
IC50 (binding)	= 28 uM	Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in presence of 10 uM ATP	ChEMBL.	18849971
IC50 (binding)	= 50 uM	Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in presence of 10 uM ATP	ChEMBL.	18849971
IC50 (binding)	= 100 uM	Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP	ChEMBL.	18849971

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: CHEMBL1241585

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 982618