TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 574.629 | Formula: C28H27FN8O3S
H donors: 4 H acceptors: 5 LogP: 3.95 Rotable bonds: 10
Rule of 5 violations (Lipinski): 2
SMILES: O=C(Nc1ccc(cc1)Sc1nc(Nc2n[nH]c(c2)C)c2n(n1)ccc2)CN1C[C@@H]([C@H](C1)O)Oc1cccc(c1)F
InChi: 1S/C28H27FN8O3S/c1-17-12-25(34-33-17)31-27-22-6-3-11-37(22)35-28(32-27)41-21-9-7-19(8-10-21)30-26(39)16-36-14-23(38)24(15-36)40-20-5-2-4-18(29)13-20/h2-13,23-24,38H,14-16H2,1H3,(H,30,39)(H2,31,32,33,34,35)/t23-,24-/m0/s1
InChiKey: OGDURDWHHQUSDO-ZEQRLZLVSA-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
Loa Loa (eye worm)	AUR protein kinase	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
Leishmania major	protein kinase, putative	Get druggable targets OG5_127024	All targets in OG5_127024
Neospora caninum	hypothetical protein	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
Echinococcus multilocularis	aurora kinase A	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 donovani	Aurora I-related kinase	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
Entamoeba histolytica	serine/threonine protein kinase 6, putative	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
Plasmodium yoelii	putative protein kinase	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
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
Plasmodium falciparum	serine/threonine protein kinase, putative	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
Echinococcus granulosus	serine:threonine protein kinase 12 B	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
Entamoeba histolytica	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
Plasmodium knowlesi	serine/threonine 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
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
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
Trichomonas vaginalis	AGC family protein kinase	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
Entamoeba histolytica	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
Leishmania braziliensis	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
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
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
Entamoeba histolytica	protein kinase domain containing protein	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
Schistosoma mansoni	serine/threonine protein kinase	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
Schistosoma mansoni	protein kinase	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
Brugia malayi	serine/threonine protein kinase 6	Get druggable targets OG5_127024	All targets in OG5_127024
Giardia lamblia	Aurora 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
Entamoeba histolytica	serine/threonine- protein kinase 6, putative	0.0137	1	1
Mycobacterium ulcerans	DNA polymerase IV	0.0037	0.1044	0.5
Trypanosoma cruzi	polo-like protein kinase, putative	0.0092	0.6014	0.5598
Trypanosoma brucei	DNA polymerase IV, putative	0.0037	0.1044	0.1044
Trypanosoma brucei	polo-like protein kinase	0.0092	0.6014	0.6014
Trypanosoma brucei	unspecified product	0.0037	0.1044	0.1044
Trypanosoma brucei	DNA polymerase kappa, putative	0.0037	0.1044	0.1044
Trichomonas vaginalis	CAMK family protein kinase	0.0092	0.6014	0.5549
Entamoeba histolytica	protein kinase, putative	0.0137	1	1
Onchocerca volvulus	Serine\/threonine kinase homolog	0.0092	0.6014	0.5
Brugia malayi	serine/threonine kinase 12	0.0137	1	1
Loa Loa (eye worm)	hypothetical protein	0.0062	0.3265	0.2479
Entamoeba histolytica	serine/threonine protein kinase, putative	0.0092	0.6014	0.5549
Entamoeba histolytica	protein kinase domain containing protein	0.0137	1	1
Leishmania major	DNA polymerase kappa, putative	0.0037	0.1044	0.011
Trypanosoma brucei	DNA polymerase kappa, putative	0.0037	0.1044	0.1044
Mycobacterium ulcerans	DNA polymerase IV	0.0037	0.1044	0.5
Leishmania major	protein kinase, putative	0.0137	1	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0037	0.1044	0.1044
Trichomonas vaginalis	CAMK family protein kinase	0.0092	0.6014	0.5549
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.0092	0.6014	0.5549
Trypanosoma brucei	DNA polymerase IV, putative	0.0037	0.1044	0.1044
Trichomonas vaginalis	CAMK family protein kinase	0.0092	0.6014	0.5549
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0037	0.1044	0.011
Giardia lamblia	Kinase, PLK	0.0092	0.6014	0.5549
Leishmania major	protein kinase, putative,polo-like protein kinase, putative	0.0092	0.6014	0.5598
Trichomonas vaginalis	CAMK family protein kinase	0.0092	0.6014	0.5549
Schistosoma mansoni	kinase	0.0047	0.1965	0.1028
Trichomonas vaginalis	AGC family protein kinase	0.0137	1	1
Trypanosoma cruzi	DNA polymerase eta, putative	0.0062	0.3265	0.2562
Echinococcus granulosus	aurora kinase A	0.0137	1	1
Brugia malayi	serine/threonine-protein kinase 6	0.0137	1	1
Trichomonas vaginalis	AGC family protein kinase	0.0137	1	1
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0037	0.1044	0.011
Trypanosoma cruzi	aurora B kinase, putative	0.0137	1	1
Loa Loa (eye worm)	AUR protein kinase	0.0137	1	1
Trichomonas vaginalis	AGC family protein kinase	0.0137	1	1
Schistosoma mansoni	DNA polymerase eta	0.0062	0.3265	0.2479
Trypanosoma brucei	aurora B kinase	0.0137	1	1
Echinococcus granulosus	dna polymerase eta	0.0062	0.3265	0.2479
Echinococcus multilocularis	dna polymerase eta	0.0062	0.3265	0.2479
Trypanosoma brucei	DNA polymerase eta, putative	0.0062	0.3265	0.3265
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0037	0.1044	0.011
Entamoeba histolytica	protein kinase, putative	0.0137	1	1
Trichomonas vaginalis	CAMK family protein kinase	0.0046	0.1856	0.0907
Plasmodium falciparum	serine/threonine protein kinase, putative	0.0137	1	0.5
Schistosoma mansoni	protein kinase	0.0137	1	1
Entamoeba histolytica	protein kinase , putative	0.0137	1	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0037	0.1044	0.1044
Trypanosoma cruzi	polo-like protein kinase, putative	0.0092	0.6014	0.5598
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.0092	0.6014	0.5549
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0037	0.1044	0.011
Schistosoma mansoni	serine/threonine protein kinase	0.0137	1	1
Echinococcus multilocularis	serine:threonine protein kinase 12 B	0.0137	1	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0037	0.1044	0.1044
Echinococcus multilocularis	aurora kinase A	0.0137	1	1
Trichomonas vaginalis	CAMK family protein kinase	0.0092	0.6014	0.5549
Brugia malayi	serine/threonine-protein kinase plk-2	0.0092	0.6014	0.5549
Toxoplasma gondii	aurora kinase	0.0137	1	1
Trichomonas vaginalis	CAMK family protein kinase	0.0092	0.6014	0.5549
Trichomonas vaginalis	AGC family protein kinase	0.0137	1	1
Entamoeba histolytica	serine/threonine- protein kinase 6 , putative	0.0137	1	1
Schistosoma mansoni	serine/threonine protein kinase	0.0092	0.6014	0.5549
Loa Loa (eye worm)	AUR protein kinase	0.0137	1	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0037	0.1044	0.1044
Trypanosoma brucei	DNA polymerase kappa, putative	0.0037	0.1044	0.1044
Trypanosoma brucei	DNA polymerase kappa, putative	0.0037	0.1044	0.1044
Trichomonas vaginalis	CAMK family protein kinase	0.0046	0.1856	0.0907
Leishmania major	DNA polymerase eta, putative	0.0062	0.3265	0.2562
Echinococcus granulosus	serine:threonine protein kinase 12 B	0.0137	1	1
Plasmodium vivax	serine/threonine protein kinase 6, putative	0.0137	1	0.5
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.0092	0.6014	0.5549
Trypanosoma brucei	DNA polymerase kappa, putative	0.0037	0.1044	0.1044
Loa Loa (eye worm)	AUR protein kinase	0.0137	1	1
Giardia lamblia	Aurora kinase	0.0137	1	1
Entamoeba histolytica	serine/threonine protein kinase 6, putative	0.0137	1	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0037	0.1044	0.011
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0037	0.1044	0.5
Trypanosoma brucei	DNA polymerase kappa, putative	0.0037	0.1044	0.1044
Brugia malayi	ImpB/MucB/SamB family protein	0.0062	0.3265	0.2479
Trypanosoma brucei	DNA polymerase kappa, putative	0.0037	0.1044	0.1044
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0037	0.1044	0.5
Trichomonas vaginalis	CAMK family protein kinase	0.0092	0.6014	0.5549

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 7 nM	Antiproliferative activity against human HCT116 cells	ChEMBL.	21802948
IC50 (binding)	= 51 nM	Inhibition of Aurora B kinase assessed as reduction in histone H3 phosphorylation in human HCT116 cells	ChEMBL.	21802948
Kd (binding)		Binding affinity to Aurora C kinase catalytic domain by competitive binding assay	ChEMBL.	21802948
Kd (binding)	= 10 nM	Binding affinity to Aurora B kinase catalytic domain by competitive binding assay	ChEMBL.	21802948
Kd (binding)	= 17 nM	Binding affinity to Aurora A kinase catalytic domain by competitive binding assay	ChEMBL.	21802948

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	21802948

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: CHEMBL1822657

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 1040079