TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 431.513 | Formula: C22H21N7OS
H donors: 3 H acceptors: 5 LogP: 3.75 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: CCC(=O)Nc1ccc(cc1)Sc1nc(Nc2n[nH]c(c2)C)cc(n1)c1cccnc1
InChi: 1S/C22H21N7OS/c1-3-21(30)24-16-6-8-17(9-7-16)31-22-25-18(15-5-4-10-23-13-15)12-19(27-22)26-20-11-14(2)28-29-20/h4-13H,3H2,1-2H3,(H,24,30)(H2,25,26,27,28,29)
InChiKey: GBXVVXZXFOFHSU-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	aurora kinase A	Starlite/ChEMBL	References
Homo sapiens	aurora kinase B	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Giardia lamblia	Aurora kinase	Get druggable targets OG5_127024	All targets in OG5_127024
Echinococcus granulosus	serine:threonine protein kinase 12 B	Get druggable targets OG5_127024	All targets in OG5_127024
Brugia malayi	serine/threonine-protein kinase 6	Get druggable targets OG5_127024	All targets in OG5_127024
Schistosoma mansoni	protein kinase	Get druggable targets OG5_127024	All targets in OG5_127024
Brugia malayi	serine/threonine protein kinase 6	Get druggable targets OG5_127024	All targets in OG5_127024
Schistosoma mansoni	serine/threonine protein kinase	Get druggable targets OG5_127024	All targets in OG5_127024
Entamoeba histolytica	protein kinase , putative	Get druggable targets OG5_127024	All targets in OG5_127024
Schistosoma japonicum	Serine/threonine-protein kinase 12, putative	Get druggable targets OG5_127024	All targets in OG5_127024
Entamoeba histolytica	serine/threonine- protein kinase 6 , putative	Get druggable targets OG5_127024	All targets in OG5_127024
Trichomonas vaginalis	AGC family protein kinase	Get druggable targets OG5_127024	All targets in OG5_127024
Leishmania infantum	protein kinase, putative	Get druggable targets OG5_127024	All targets in OG5_127024
Trichomonas vaginalis	AGC family protein kinase	Get druggable targets OG5_127024	All targets in OG5_127024
Trypanosoma congolense	aurora B kinase	Get druggable targets OG5_127024	All targets in OG5_127024
Plasmodium berghei	serine/threonine protein kinase, putative	Get druggable targets OG5_127024	All targets in OG5_127024
Loa Loa (eye worm)	AUR protein kinase	Get druggable targets OG5_127024	All targets in OG5_127024
Leishmania braziliensis	protein kinase, putative	Get druggable targets OG5_127024	All targets in OG5_127024
Leishmania mexicana	protein kinase, putative	Get druggable targets OG5_127024	All targets in OG5_127024
Entamoeba histolytica	protein kinase, putative	Get druggable targets OG5_127024	All targets in OG5_127024
Plasmodium yoelii	putative protein kinase	Get druggable targets OG5_127024	All targets in OG5_127024
Trichomonas vaginalis	AGC family protein kinase	Get druggable targets OG5_127024	All targets in OG5_127024
Candida albicans	likely protein kinase similar to S. cerevisiae IPL1 (YPL209C) Aurora protein kinase involved in regulating kinetochore-microtubu	Get druggable targets OG5_127024	All targets in OG5_127024
Schistosoma japonicum	ko:K08850 aurora kinase, putative	Get druggable targets OG5_127024	All targets in OG5_127024
Entamoeba histolytica	protein kinase, putative	Get druggable targets OG5_127024	All targets in OG5_127024
Toxoplasma gondii	aurora kinase	Get druggable targets OG5_127024	All targets in OG5_127024
Plasmodium knowlesi	serine/threonine protein kinase, putative	Get druggable targets OG5_127024	All targets in OG5_127024
Plasmodium vivax	serine/threonine protein kinase 6, putative	Get druggable targets OG5_127024	All targets in OG5_127024
Entamoeba histolytica	protein kinase domain containing protein	Get druggable targets OG5_127024	All targets in OG5_127024
Entamoeba histolytica	serine/threonine protein kinase 6, putative	Get druggable targets OG5_127024	All targets in OG5_127024
Echinococcus granulosus	aurora kinase A	Get druggable targets OG5_127024	All targets in OG5_127024
Trypanosoma cruzi	aurora B kinase, putative	Get druggable targets OG5_127024	All targets in OG5_127024
Plasmodium falciparum	serine/threonine protein kinase, putative	Get druggable targets OG5_127024	All targets in OG5_127024
Candida albicans	likely protein kinase similar to S. cerevisiae IPL1 (YPL209C) Aurora protein kinase involved in regulating kinetochore-microtubu	Get druggable targets OG5_127024	All targets in OG5_127024
Trypanosoma brucei gambiense	protein kinase, putative	Get druggable targets OG5_127024	All targets in OG5_127024
Echinococcus multilocularis	serine:threonine protein kinase 12 B	Get druggable targets OG5_127024	All targets in OG5_127024
Cryptosporidium hominis	protein kinase (EC 2.7.1.-) p46XlEg22	Get druggable targets OG5_127024	All targets in OG5_127024
Plasmodium yoelii	Protein kinase domain, putative	Get druggable targets OG5_127024	All targets in OG5_127024
Brugia malayi	serine/threonine kinase 12	Get druggable targets OG5_127024	All targets in OG5_127024
Entamoeba histolytica	serine/threonine- protein kinase 6, putative	Get druggable targets OG5_127024	All targets in OG5_127024
Cryptosporidium parvum	protein kinase, putative	Get druggable targets OG5_127024	All targets in OG5_127024
Leishmania donovani	Aurora I-related kinase	Get druggable targets OG5_127024	All targets in OG5_127024
Loa Loa (eye worm)	AUR protein kinase	Get druggable targets OG5_127024	All targets in OG5_127024
Echinococcus multilocularis	aurora kinase A	Get druggable targets OG5_127024	All targets in OG5_127024
Trichomonas vaginalis	AGC family protein kinase	Get druggable targets OG5_127024	All targets in OG5_127024
Neospora caninum	hypothetical protein	Get druggable targets OG5_127024	All targets in OG5_127024
Leishmania major	protein kinase, putative	Get druggable targets OG5_127024	All targets in OG5_127024
Trypanosoma brucei	aurora B kinase	Get druggable targets OG5_127024	All targets in OG5_127024
Loa Loa (eye worm)	AUR protein kinase	Get druggable targets OG5_127024	All targets in OG5_127024

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Trypanosoma brucei	mitogen-activated protein kinase 5	aurora kinase B	303 aa	299 aa	22.1 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0092	0.4803	0.6351
Trichomonas vaginalis	AGC family protein kinase	0.0136	0.7562	0.5
Plasmodium vivax	serine/threonine protein kinase 6, putative	0.0136	0.7562	1
Loa Loa (eye worm)	thioredoxin reductase	0.0038	0.1495	0.1977
Trypanosoma brucei	PAB1-binding protein , putative	0.0049	0.219	0.2814
Brugia malayi	Bromodomain containing protein	0.0039	0.1528	0.202
Echinococcus multilocularis	musashi	0.0026	0.0757	0.0572
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0092	0.4803	0.4699
Schistosoma mansoni	bromodomain containing protein	0.0064	0.3094	0.3034
Brugia malayi	hypothetical protein	0.0032	0.1104	0.1461
Echinococcus multilocularis	tar DNA binding protein	0.0064	0.3093	0.2955
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0092	0.4803	0.4699
Schistosoma mansoni	protein kinase	0.0136	0.7562	0.7541
Leishmania major	trypanothione reductase	0.0038	0.1495	0.1885
Echinococcus multilocularis	serine:threonine protein kinase 12 B	0.0136	0.7562	0.7513
Echinococcus granulosus	zinc finger protein	0.002	0.0354	0.0161
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0087	0.4529	0.8342
Brugia malayi	Intermediate filament tail domain containing protein	0.0026	0.0757	0.1001
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.3093	0.3033
Loa Loa (eye worm)	glutathione reductase	0.0038	0.1495	0.1977
Loa Loa (eye worm)	PHD-finger family protein	0.0021	0.042	0.0556
Echinococcus granulosus	lamin dm0	0.0026	0.0757	0.0572
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0757	0.1001
Plasmodium falciparum	ataxin-2 like protein, putative	0.0049	0.219	0.1145
Onchocerca volvulus		0.0026	0.0757	0.5
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0039	0.1527	0.1358
Brugia malayi	Bromodomain containing protein	0.0076	0.3828	0.5062
Echinococcus granulosus	tar DNA binding protein	0.0064	0.3093	0.2955
Loa Loa (eye worm)	bromodomain containing protein	0.0018	0.0234	0.031
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0092	0.4803	0.4699
Plasmodium vivax	ataxin-2 like protein, putative	0.0049	0.219	0.1145
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0036	0.1379	0.1207
Mycobacterium tuberculosis	Probable oxidoreductase	0.0097	0.5132	1
Brugia malayi	RNA recognition motif domain containing protein	0.0064	0.3093	0.409
Schistosoma mansoni	hypothetical protein	0.0176	1	1
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0087	0.4529	0.8342
Brugia malayi	glutathione reductase	0.0038	0.1495	0.1977
Loa Loa (eye worm)	TAR-binding protein	0.0064	0.3093	0.409
Echinococcus granulosus	serine:threonine protein kinase 12 B	0.0136	0.7562	0.7513
Entamoeba histolytica	serine/threonine- protein kinase 6, putative	0.0136	0.7562	0.5
Entamoeba histolytica	serine/threonine protein kinase 6, putative	0.0136	0.7562	0.5
Trypanosoma cruzi	trypanothione reductase, putative	0.0038	0.1495	0.1885
Leishmania major	hypothetical protein, conserved	0.0049	0.219	0.2814
Loa Loa (eye worm)	RNA binding protein	0.0064	0.3093	0.409
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0087	0.4529	0.8342
Entamoeba histolytica	protein kinase, putative	0.0136	0.7562	0.5
Echinococcus multilocularis	lamin	0.0026	0.0757	0.0572
Mycobacterium tuberculosis	Probable reductase	0.0087	0.4529	0.8342
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0092	0.4803	0.6351
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0023	0.054	0.0351
Loa Loa (eye worm)	AUR protein kinase	0.0136	0.7562	1
Schistosoma mansoni	serine/threonine protein kinase	0.0136	0.7562	0.7541
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.3093	0.3033
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0092	0.4803	0.4758
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.006	0.2869	0.2727
Loa Loa (eye worm)	AUR protein kinase	0.0136	0.7562	1
Trypanosoma cruzi	PAB1-binding protein , putative	0.0049	0.219	0.2814
Echinococcus granulosus	thioredoxin glutathione reductase	0.0039	0.1527	0.1358
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0022	0.0501	0.0311
Entamoeba histolytica	serine/threonine- protein kinase 6 , putative	0.0136	0.7562	0.5
Echinococcus multilocularis	lamin dm0	0.0026	0.0757	0.0572
Brugia malayi	serine/threonine kinase 12	0.0136	0.7562	1
Brugia malayi	PHD-finger family protein	0.0025	0.0688	0.091
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0097	0.5132	1
Brugia malayi	Thioredoxin reductase	0.0038	0.1495	0.1977
Plasmodium falciparum	ataxin-2 like protein, putative	0.0049	0.219	0.1145
Loa Loa (eye worm)	intermediate filament protein	0.0026	0.0757	0.1001
Brugia malayi	serine/threonine protein kinase 6	0.0136	0.7562	1
Brugia malayi	RNA binding protein	0.0064	0.3093	0.409
Loa Loa (eye worm)	hypothetical protein	0.0049	0.219	0.2896
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.3093	0.3033
Brugia malayi	intermediate filament protein	0.0026	0.0757	0.1001
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0023	0.054	0.0458
Schistosoma mansoni	lamin	0.0026	0.0757	0.0677
Schistosoma mansoni	hypothetical protein	0.0022	0.0501	0.0418
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0092	0.4803	0.4699
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0196	0.0259
Echinococcus multilocularis	aurora kinase A	0.0136	0.7562	0.7513
Echinococcus granulosus	aurora kinase A	0.0136	0.7562	0.7513
Schistosoma mansoni	hypothetical protein	0.0176	1	1
Echinococcus multilocularis	zinc finger protein	0.002	0.0354	0.0161
Echinococcus granulosus	fetal alzheimer antigen falz	0.0023	0.054	0.0351
Entamoeba histolytica	protein kinase, putative	0.0136	0.7562	0.5
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0097	0.5132	1
Mycobacterium tuberculosis	Probable dehydrogenase	0.0087	0.4529	0.8342
Schistosoma mansoni	lamin	0.0026	0.0757	0.0677
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0022	0.0501	0.0311
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0727	0.0961
Trichomonas vaginalis	AGC family protein kinase	0.0136	0.7562	0.5
Brugia malayi	hypothetical protein	0.0049	0.219	0.2896
Trichomonas vaginalis	AGC family protein kinase	0.0136	0.7562	0.5
Loa Loa (eye worm)	hypothetical protein	0.0039	0.1532	0.2026
Loa Loa (eye worm)	hypothetical protein	0.0072	0.356	0.4708
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0087	0.4529	0.8342
Giardia lamblia	Aurora kinase	0.0136	0.7562	0.5
Plasmodium falciparum	serine/threonine protein kinase, putative	0.0136	0.7562	1
Toxoplasma gondii	LsmAD domain-containing protein	0.0049	0.219	0.1145
Echinococcus granulosus	lamin	0.0026	0.0757	0.0572
Toxoplasma gondii	aurora kinase	0.0136	0.7562	1
Leishmania major	protein kinase, putative	0.0136	0.7562	1
Trypanosoma cruzi	aurora B kinase, putative	0.0136	0.7562	1
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0026	0.0757	0.1001
Trypanosoma brucei	trypanothione reductase	0.0038	0.1495	0.1885
Onchocerca volvulus		0.0026	0.0757	0.5
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0064	0.3093	0.409
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0017	0.0196	0.0111
Loa Loa (eye worm)	hypothetical protein	0.0041	0.1681	0.2222
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.3093	0.3033
Loa Loa (eye worm)	hypothetical protein	0.0043	0.18	0.2381
Trypanosoma brucei	aurora B kinase	0.0136	0.7562	1
Schistosoma mansoni	hypothetical protein	0.0021	0.042	0.0337
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0017	0.0196	0.0111
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0017	0.0196	0.0111
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0092	0.4803	0.4758
Schistosoma mansoni	zinc finger protein	0.002	0.0354	0.027
Loa Loa (eye worm)	AUR protein kinase	0.0136	0.7562	1
Brugia malayi	serine/threonine-protein kinase 6	0.0136	0.7562	1
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0097	0.5132	1
Entamoeba histolytica	protein kinase domain containing protein	0.0136	0.7562	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0136	0.7562	0.5
Schistosoma mansoni	intermediate filament proteins	0.0026	0.0757	0.0677
Trypanosoma cruzi	PAB1-binding protein , putative	0.0049	0.219	0.2814
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.3093	0.3033
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0036	0.1379	0.1207
Echinococcus granulosus	intermediate filament protein	0.0026	0.0757	0.0572
Brugia malayi	TAR-binding protein	0.0064	0.3093	0.409
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0017	0.0196	0.0111
Echinococcus multilocularis	geminin	0.0176	1	1
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.006	0.2869	0.2727
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0092	0.4803	0.4758
Entamoeba histolytica	protein kinase , putative	0.0136	0.7562	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 0.47 uM	Antiproliferative activity against human COLO205 cells by [3H]thymidine uptake assay	ChEMBL.	19447622
Ki (binding)	= 3.9 nM	Inhibition of Aurora-A by coupled assay	ChEMBL.	19447622
Ki (binding)	= 52 nM	Inhibition of Aurora-B	ChEMBL.	19447622

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	19447622

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: CHEMBL557682

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 1054787