TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 353.42 | Formula: C22H19N5
H donors: 2 H acceptors: 2 LogP: 4.68 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: Nc1nccn2c1c(nc2C1CCC1)c1ccc2c(c1)[nH]c1c2cccc1
InChi: 1S/C22H19N5/c23-21-20-19(26-22(13-4-3-5-13)27(20)11-10-24-21)14-8-9-16-15-6-1-2-7-17(15)25-18(16)12-14/h1-2,6-13,25H,3-5H2,(H2,23,24)
InChiKey: PAOADSWJCIAIPA-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	tyrosine kinase, non-receptor, 2	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	activated cdc42 kinase 1	Get druggable targets OG5_131365	All targets in OG5_131365
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131365	All targets in OG5_131365
Brugia malayi	Protein kinase domain containing protein	Get druggable targets OG5_131365	All targets in OG5_131365
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131365	All targets in OG5_131365
Schistosoma mansoni	tyrosine kinase	Get druggable targets OG5_131365	All targets in OG5_131365
Schistosoma japonicum	Activated CDC42 kinase 2, putative	Get druggable targets OG5_131365	All targets in OG5_131365
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131365	All targets in OG5_131365
Schistosoma japonicum	IPR011009,Protein kinase-like;IPR010993,Sterile alpha motif homology;IPR000719,Protein kinase;IPR015779,ACK tyrosine protein ki	Get druggable targets OG5_131365	All targets in OG5_131365
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131365	All targets in OG5_131365
Echinococcus granulosus	tyrosine protein kinase Btk29A	Get druggable targets OG5_131365	All targets in OG5_131365
Echinococcus multilocularis	activated cdc42 kinase 1	Get druggable targets OG5_131365	All targets in OG5_131365
Echinococcus multilocularis	protein KINase family member (kin 25)	Get druggable targets OG5_131365	All targets in OG5_131365
Echinococcus granulosus	activated cdc42 kinase 1	Get druggable targets OG5_131365	All targets in OG5_131365
Echinococcus multilocularis	transfer RNA-Thr	Get druggable targets OG5_131365	All targets in OG5_131365
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131365	All targets in OG5_131365

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
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0073	0.0073
Echinococcus granulosus	kinesin family 1	0.0412	0.5994	0.5994
Brugia malayi	Pre-SET motif family protein	0.0031	0.0395	0.0395
Schistosoma mansoni	cytochrome P450	0.0022	0.0263	0.0263
Mycobacterium tuberculosis	Probable cytochrome P450 141 Cyp141	0.0022	0.0263	0.5
Echinococcus multilocularis	sodium:chloride dependent neurotransmitter	0.0116	0.1647	0.1647
Plasmodium vivax	kinesin-5	0.0054	0.0726	0.2644
Schistosoma mansoni	serine/threonine protein kinase	0.0053	0.0717	0.0717
Echinococcus multilocularis	protein KINase family member (kin 25)	0.0078	0.1083	0.1083
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0343	0.0343
Trypanosoma cruzi	cytochrome P450, putative	0.0031	0.0396	0.2934
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	0.0116	0.1647	0.1647
Schistosoma mansoni	lamin	0.0028	0.0351	0.0351
Trypanosoma brucei	mitogen activated protein kinase 4, putative	0.0053	0.0717	1
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	0.0116	0.1647	0.1647
Schistosoma mansoni	tyrosine kinase	0.0078	0.1083	0.1083
Plasmodium vivax	hypothetical protein, conserved	0.0116	0.1647	1
Mycobacterium tuberculosis	Probable cytochrome P450 132 Cyp132	0.0022	0.0263	0.5
Echinococcus multilocularis	transfer RNA-Thr	0.02	0.2884	0.2884
Schistosoma mansoni	intermediate filament proteins	0.0028	0.0351	0.0351
Onchocerca volvulus		0.0031	0.0395	0.0395
Echinococcus multilocularis	cytoplasmic intermediate filament protein	0.0014	0.0138	0.0138
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0685	1	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.0395	0.0395
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.0053	0.0717	1
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0395	0.0395
Schistosoma mansoni	hypothetical protein	0.0022	0.0263	0.0263
Brugia malayi	hypothetical protein	0.0116	0.1647	0.1647
Brugia malayi	cytoplasmic intermediate filament protein	0.0015	0.016	0.016
Echinococcus multilocularis		0.0022	0.0263	0.0263
Echinococcus granulosus	intermediate filament protein	0.0028	0.0351	0.0351
Loa Loa (eye worm)	hypothetical protein	0.0116	0.1647	0.1647
Trypanosoma brucei	protein kinase, putative	0.0053	0.0717	1
Echinococcus granulosus	lamin	0.0028	0.0351	0.0351
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0015	0.016	0.016
Mycobacterium tuberculosis	Probable cytochrome P450 138 Cyp138	0.0022	0.0263	0.5
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0116	0.1647	0.1647
Loa Loa (eye worm)	hypothetical protein	0.0077	0.1068	0.1068
Onchocerca volvulus		0.0685	1	1
Toxoplasma gondii	kinesin motor domain-containing protein	0.0054	0.0726	0.3347
Echinococcus multilocularis	sodium dependent neurotransmitter transporter	0.0116	0.1647	0.1647
Echinococcus multilocularis	geminin	0.0176	0.2524	0.2524
Echinococcus multilocularis	mitogen activated protein kinase	0.0053	0.0717	0.0717
Echinococcus multilocularis	kinesin family 1	0.0412	0.5994	0.5994
Schistosoma mansoni	kinesin eg-5	0.0054	0.0726	0.0726
Echinococcus multilocularis	activated cdc42 kinase 1	0.02	0.2884	0.2884
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.0053	0.0717	0.0717
Echinococcus granulosus	histone lysine methyltransferase setb	0.0031	0.0395	0.0395
Loa Loa (eye worm)	cytochrome P450 family protein	0.0031	0.0396	0.0396
Loa Loa (eye worm)	hypothetical protein	0.0116	0.1647	0.1647
Brugia malayi	Intermediate filament tail domain containing protein	0.0028	0.0351	0.0351
Schistosoma mansoni	hypothetical protein	0.0359	0.5207	0.5207
Echinococcus granulosus	mitogen activated protein kinase 3	0.0053	0.0717	0.0717
Echinococcus granulosus	geminin	0.0176	0.2524	0.2524
Mycobacterium tuberculosis	Probable cytochrome P450 143 Cyp143	0.0022	0.0263	0.5
Loa Loa (eye worm)	hypothetical protein	0.0116	0.1647	0.1647
Onchocerca volvulus		0.0028	0.0351	0.0351
Mycobacterium leprae	putative cytochrome p450	0.0022	0.0263	0.5
Toxoplasma gondii	hypothetical protein	0.0116	0.1647	1
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0116	0.1647	0.1647
Schistosoma mansoni	lamin	0.0028	0.0351	0.0351
Brugia malayi	Cytochrome P450 family protein	0.0031	0.0396	0.0396
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.0116	0.1647	1
Echinococcus granulosus	mitogen activated protein kinase	0.0053	0.0717	0.0717
Echinococcus multilocularis	lamin	0.0028	0.0351	0.0351
Echinococcus granulosus	cytoplasmic intermediate filament protein	0.0014	0.0138	0.0138
Giardia lamblia	Kinesin-5	0.0054	0.0726	1
Mycobacterium tuberculosis	Probable cytochrome P450 136 Cyp136	0.0022	0.0263	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 144 Cyp144	0.0022	0.0263	0.5
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.0116	0.1647	0.1647
Echinococcus multilocularis	mitogen activated protein kinase 3	0.0053	0.0717	0.0717
Plasmodium falciparum	transporter, putative	0.0116	0.1647	1
Brugia malayi	Kinesin motor domain containing protein	0.0054	0.0726	0.0726
Mycobacterium tuberculosis	Probable cytochrome P450 130 Cyp130	0.0022	0.0263	0.5
Onchocerca volvulus		0.0028	0.0351	0.0351
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.0116	0.1647	1
Onchocerca volvulus		0.0116	0.1647	0.1647
Echinococcus multilocularis	lamin dm0	0.0028	0.0351	0.0351
Echinococcus granulosus	lamin dm0	0.0028	0.0351	0.0351
Schistosoma mansoni	sodium/chloride dependent transporter	0.0117	0.1654	0.1654
Loa Loa (eye worm)	cytochrome P450 family protein	0.0081	0.1134	0.1134
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0351	0.0351
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	0.0053	0.0717	0.328
Loa Loa (eye worm)	hypothetical protein	0.0116	0.1647	0.1647
Toxoplasma gondii	hypothetical protein	0.0116	0.1647	1
Echinococcus granulosus	sodium dependent neurotransmitter transporter	0.0116	0.1647	0.1647
Trichomonas vaginalis	set domain proteins, putative	0.0246	0.3553	1
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0053	0.0717	1
Brugia malayi	MAP kinase sur-1	0.0053	0.0717	0.0717
Treponema pallidum	sodium- and chloride- dependent transporter	0.0685	1	0.5
Mycobacterium tuberculosis	Possible cytochrome P450 135A1 Cyp135A1	0.0022	0.0263	0.5
Loa Loa (eye worm)	hypothetical protein	0.0116	0.1647	0.1647
Brugia malayi	intermediate filament protein	0.0028	0.0351	0.0351
Leishmania major	cytochrome p450-like protein	0.0031	0.0396	0.2934
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0116	0.1647	0.1647
Echinococcus granulosus	uncharacterized sodium dependent transporter	0.0116	0.1647	0.1647
Echinococcus granulosus	sodium and chloride dependent glycine	0.0116	0.1647	0.1647
Chlamydia trachomatis	Ssodium-dependent amino acid transporter	0.0116	0.1647	0.5
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.003	0.0378	0.0378
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0031	0.0395	0.0955
Echinococcus multilocularis	serotonin transporter	0.0685	1	1
Mycobacterium tuberculosis	Probable cytochrome P450 124 Cyp124	0.0022	0.0263	0.5
Echinococcus multilocularis	musashi	0.0028	0.0351	0.0351
Mycobacterium tuberculosis	Possible cytochrome P450 135B1 Cyp135B1	0.0022	0.0263	0.5
Onchocerca volvulus		0.0116	0.1647	0.1647
Mycobacterium tuberculosis	Probable cytochrome P450 123 Cyp123	0.0022	0.0263	0.5
Loa Loa (eye worm)	solute carrier family 6 member 4	0.0685	1	1
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0116	0.1647	0.1647
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0116	0.1647	0.1647
Loa Loa (eye worm)	hypothetical protein	0.02	0.2884	0.2884
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0028	0.0351	0.0351
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0216	0.3114	0.3114
Loa Loa (eye worm)	hypothetical protein	0.0116	0.1647	0.1647
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0116	0.1647	0.1647
Echinococcus granulosus	uncharacterized sodium dependent transporter	0.0116	0.1647	0.1647
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.0116	0.1647	1
Brugia malayi	Protein kinase domain containing protein	0.02	0.2884	0.2884
Echinococcus granulosus	cytochrome P450 2K1	0.0022	0.0263	0.0263
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.0116	0.1647	0.1647
Mycobacterium tuberculosis	Probable cytochrome P450 128 Cyp128	0.0022	0.0263	0.5
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0242	0.3499	0.3499
Schistosoma mansoni	sodium/chloride dependent transporter	0.0116	0.1647	0.1647
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0053	0.0717	1
Onchocerca volvulus		0.0116	0.1647	0.1647
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0131	0.0131
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0031	0.0395	0.0395
Mycobacterium leprae	Conserved hypothetical protein	0.0022	0.0263	0.5
Trypanosoma cruzi	cytochrome P450, putative	0.0031	0.0396	0.2934
Schistosoma mansoni	hypothetical protein	0.0176	0.2524	0.2524
Brugia malayi	Cytochrome P450 family protein	0.0081	0.1134	0.1134
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	0.0053	0.0717	1
Trypanosoma brucei	cytochrome P450, putative	0.0031	0.0396	0.2934
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.0116	0.1647	0.1647
Plasmodium falciparum	amino acid transporter, putative	0.0116	0.1647	1
Brugia malayi	Sodium:neurotransmitter symporter family protein 1, putative	0.0116	0.1647	0.1647
Loa Loa (eye worm)	cytochrome P450 family protein	0.0031	0.0396	0.0396
Mycobacterium tuberculosis	Probable cytochrome P450 140 Cyp140	0.0022	0.0263	0.5
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.0395	0.0395
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0031	0.0395	0.0395
Loa Loa (eye worm)	CYP4Cod1	0.0031	0.0396	0.0396
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	0.0053	0.0717	1
Loa Loa (eye worm)	hypothetical protein	0.0685	1	1
Loa Loa (eye worm)	cytochrome P450	0.0022	0.0263	0.0263
Onchocerca volvulus		0.0246	0.3553	0.3553
Echinococcus granulosus	serotonin transporter	0.0685	1	1
Loa Loa (eye worm)	hypothetical protein	0.0685	1	1
Echinococcus granulosus	sodium:chloride dependent neurotransmitter	0.0116	0.1647	0.1647
Loa Loa (eye worm)	norepinephrine transporter	0.0685	1	1
Brugia malayi	cytochrome P450	0.0022	0.0263	0.0263
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0031	0.0395	0.0395
Mycobacterium tuberculosis	Cytochrome P450 121 Cyp121	0.0022	0.0263	0.5
Echinococcus multilocularis	uncharacterized sodium dependent transporter	0.0116	0.1647	0.1647
Mycobacterium tuberculosis	Possible cytochrome P450 126 Cyp126	0.0022	0.0263	0.5
Schistosoma mansoni	hypothetical protein	0.0176	0.2524	0.2524
Mycobacterium tuberculosis	Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM)	0.0022	0.0263	0.5
Loa Loa (eye worm)	hypothetical protein	0.0078	0.1083	0.1083
Loa Loa (eye worm)	hypothetical protein	0.0685	1	1
Echinococcus multilocularis	sodium and chloride dependent glycine	0.0116	0.1647	0.1647
Echinococcus granulosus	activated cdc42 kinase 1	0.02	0.2884	0.2884
Loa Loa (eye worm)	hypothetical protein	0.0077	0.1068	0.1068
Schistosoma mansoni	sodium-dependent amino acid transporter	0.0116	0.1647	0.1647
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0116	0.1647	0.1647
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0116	0.1647	0.1647
Loa Loa (eye worm)	serotonin transporter b	0.0685	1	1
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.0078	0.1083	0.1083
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0131	0.0131
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	0.0053	0.0717	1
Echinococcus multilocularis	sodium and chloride dependent glycine	0.0116	0.1647	0.1647
Loa Loa (eye worm)	intermediate filament protein	0.0028	0.0351	0.0351
Schistosoma mansoni	sodium/chloride dependent transporter	0.0685	1	1
Loa Loa (eye worm)	hypothetical protein	0.0199	0.2869	0.2869
Brugia malayi	follicle stimulating hormone receptor	0.0242	0.3499	0.3499
Brugia malayi	Cytochrome P450 family protein	0.0022	0.0263	0.0263
Entamoeba histolytica	kinesin, putative	0.0054	0.0726	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 137 Cyp137	0.0022	0.0263	0.5
Brugia malayi	Pre-SET motif family protein	0.0216	0.3114	0.3114
Echinococcus granulosus	sodium and chloride dependent glycine	0.0116	0.1647	0.1647
Plasmodium vivax	amine transporter, putative	0.0116	0.1647	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.0395	0.0395
Mycobacterium tuberculosis	Probable cytochrome P450 monooxygenase 142 Cyp142	0.0022	0.0263	0.5
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0031	0.0396	1
Brugia malayi	Cytochrome P450 family protein	0.0031	0.0396	0.0396
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0138	0.0138
Loa Loa (eye worm)	hypothetical protein	0.0116	0.1647	0.1647
Mycobacterium tuberculosis	Probable cytochrome P450 139 Cyp139	0.0022	0.0263	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 125 Cyp125	0.0022	0.0263	0.5
Echinococcus granulosus	activated cdc42 kinase 1	0.02	0.2884	0.2884
Loa Loa (eye worm)	kinesin-like protein KLP2	0.0054	0.0726	0.0726

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 6750 nM	BindingDB_Patents: AlphaScreen Assay. AlphaScreen (amplified luminescent proximity homogeneous assay) assay was used to test for ACK1 inhibitory activity.	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: CHEMBL3651375

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1983060