TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 470.52 | Formula: C27H26N4O4
H donors: 3 H acceptors: 4 LogP: 2.62 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: CN(CCNC(=O)CCn1c2ccc(cc2c2c1cc(c1ccccc1)c1c2c(=O)[nH]c1=O)O)C
InChi: 1S/C27H26N4O4/c1-30(2)13-11-28-22(33)10-12-31-20-9-8-17(32)14-19(20)23-21(31)15-18(16-6-4-3-5-7-16)24-25(23)27(35)29-26(24)34/h3-9,14-15,32H,10-13H2,1-2H3,(H,28,33)(H,29,34,35)
InChiKey: YYTBIHCHRVOCPM-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	WEE1 G2 checkpoint kinase	Starlite/ChEMBL	References
Homo sapiens	checkpoint kinase 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	Protein kinase domain containing protein	Get druggable targets OG5_130454	All targets in OG5_130454
Leishmania braziliensis	serine/threonine-protein kinase, putative,protein kinase, putative	Get druggable targets OG5_129875	All targets in OG5_129875
Leishmania braziliensis	protein kinase, putative,serine/threonine protein kinase, putative	Get druggable targets OG5_129875	All targets in OG5_129875
Leishmania infantum	protein kinase, putative,serine/threonine protein kinase, putative	Get druggable targets OG5_129875	All targets in OG5_129875
Loa Loa (eye worm)	CAMK/CAMKL/CHK1 protein kinase	Get druggable targets OG5_130454	All targets in OG5_130454
Trypanosoma cruzi	Wee1-like protein kinase, putative	Get druggable targets OG5_129875	All targets in OG5_129875
Leishmania mexicana	serine/threonine-protein kinase, putative,protein kinase, putative	Get druggable targets OG5_129875	All targets in OG5_129875
Leishmania donovani	Wee1-like protein kinase, putative	Get druggable targets OG5_129875	All targets in OG5_129875
Trypanosoma brucei gambiense	serine/threonine-protein kinase, putative,protein kinase, putative	Get druggable targets OG5_129875	All targets in OG5_129875
Trypanosoma cruzi	Wee1-like protein kinase, putative	Get druggable targets OG5_129875	All targets in OG5_129875
Schistosoma mansoni	serine/threonine protein kinase	Get druggable targets OG5_130454	All targets in OG5_130454
Leishmania major	protein kinase, putative,serine/threonine protein kinase, putative	Get druggable targets OG5_129875	All targets in OG5_129875
Leishmania mexicana	protein kinase, putative,serine/threonine protein kinase, putative	Get druggable targets OG5_129875	All targets in OG5_129875
Schistosoma japonicum	Serine/threonine-protein kinase Chk1, putative	Get druggable targets OG5_130454	All targets in OG5_130454
Trypanosoma congolense	Wee1-like protein kinase, putative	Get druggable targets OG5_129875	All targets in OG5_129875
Trypanosoma cruzi	Wee1-like protein kinase, putative	Get druggable targets OG5_129875	All targets in OG5_129875
Leishmania infantum	serine/threonine-protein kinase, putative,protein kinase, putative	Get druggable targets OG5_129875	All targets in OG5_129875
Leishmania major	serine/threonine-protein kinase, putative,protein kinase, putative	Get druggable targets OG5_129875	All targets in OG5_129875
Leishmania donovani	protein kinase, putative	Get druggable targets OG5_129875	All targets in OG5_129875
Trypanosoma brucei	wee1-like protein kinase	Get druggable targets OG5_129875	All targets in OG5_129875

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)	glutaminase 2	0.0269	0.1783	0.1754
Schistosoma mansoni	serine/threonine protein kinase	0.0203	0.122	0.122
Mycobacterium ulcerans	glutaminase	0.0269	0.1783	0.1783
Brugia malayi	Pyruvate kinase, M2 isozyme	0.1232	1	1
Plasmodium vivax	pyruvate kinase, putative	0.1232	1	1
Echinococcus granulosus	pyruvate kinase	0.0632	0.4885	0.4885
Trypanosoma cruzi	Wee1-like protein kinase, putative	0.0069	0.0082	0.0047
Trypanosoma cruzi	pyruvate kinase 2, putative	0.1232	1	1
Loa Loa (eye worm)	hypothetical protein	0.0859	0.682	0.6809
Loa Loa (eye worm)	pyruvate kinase	0.1232	1	1
Echinococcus multilocularis	pyruvate kinase	0.0632	0.4885	0.4885
Entamoeba histolytica	hypothetical protein	0.0072	0.0109	0.0109
Echinococcus granulosus	pyruvate kinase	0.1232	1	1
Loa Loa (eye worm)	pyruvate kinase	0.1232	1	1
Echinococcus multilocularis	pyruvate kinase	0.1232	1	1
Schistosoma mansoni	glutaminase	0.0269	0.1783	0.1783
Echinococcus multilocularis	pyruvate kinase	0.0632	0.4885	0.4885
Loa Loa (eye worm)	hypothetical protein	0.1232	1	1
Echinococcus multilocularis	pyruvate kinase	0.1232	1	1
Brugia malayi	Pyruvate kinase, alpha/beta domain containing protein	0.0373	0.2671	0.2644
Schistosoma mansoni	transcription factor LCR-F1	0.0072	0.0109	0.0109
Trypanosoma cruzi	Wee1-like protein kinase, putative	0.0069	0.0082	0.0047
Leishmania major	serine/threonine-protein kinase, putative,protein kinase, putative	0.0069	0.0082	0.0082
Leishmania major	pyruvate kinase	0.1232	1	1
Trypanosoma brucei	pyruvate kinase 1	0.1232	1	1
Brugia malayi	hypothetical protein	0.0072	0.0109	0.0074
Echinococcus multilocularis	pyruvate kinase	0.0972	0.7786	0.7786
Mycobacterium ulcerans	pyruvate kinase	0.1232	1	1
Loa Loa (eye worm)	pyruvate kinase-PB	0.0859	0.682	0.6809
Leishmania major	pyruvate kinase	0.1232	1	1
Schistosoma mansoni	tyrosyl-DNA phosphodiesterase	0.0064	0.0036	0.0036
Mycobacterium tuberculosis	Probable pyruvate kinase PykA	0.1232	1	1
Trypanosoma cruzi	pyruvate kinase 2, putative	0.1232	1	1
Entamoeba histolytica	hypothetical protein	0.0072	0.0109	0.0109
Chlamydia trachomatis	pyruvate kinase	0.1232	1	0.5
Schistosoma mansoni	hypothetical protein	0.0072	0.0109	0.0109
Trypanosoma cruzi	Wee1-like protein kinase, putative	0.0069	0.0082	0.0047
Schistosoma mansoni	pyruvate kinase	0.1232	1	1
Echinococcus multilocularis	tyrosyl DNA phosphodiesterase 1	0.0064	0.0036	0.0036
Toxoplasma gondii	pyruvate kinase PyKII	0.0632	0.4885	0.4885
Brugia malayi	pyruvate kinase, muscle isozyme	0.026	0.1705	0.1675
Entamoeba histolytica	hypothetical protein	0.0072	0.0109	0.0109
Onchocerca volvulus	Pyruvate kinase homolog	0.1232	1	0.5
Loa Loa (eye worm)	pyruvate kinase	0.1232	1	1
Toxoplasma gondii	pyruvate kinase PyK1	0.1232	1	1
Onchocerca volvulus	Pyruvate kinase homolog	0.1232	1	0.5
Onchocerca volvulus	Pyruvate kinase homolog	0.1232	1	0.5
Loa Loa (eye worm)	glutaminase	0.0269	0.1783	0.1754
Leishmania major	tyrosyl-DNA phosphodiesterase 1	0.0064	0.0036	0.0036
Brugia malayi	pyruvate kinase	0.026	0.1705	0.1675
Echinococcus multilocularis	pyruvate kinase	0.0632	0.4885	0.4885
Trypanosoma brucei	pyruvate kinase 1, putative	0.1232	1	1
Brugia malayi	glutaminase DH11.1	0.0269	0.1783	0.1754
Trichomonas vaginalis	pyruvate kinase, putative	0.1232	1	1
Echinococcus granulosus	pyruvate kinase	0.0632	0.4885	0.4885
Echinococcus granulosus	tyrosyl DNA phosphodiesterase 1	0.0064	0.0036	0.0036
Plasmodium falciparum	pyruvate kinase	0.1232	1	1
Echinococcus granulosus	pyruvate kinase	0.1232	1	1
Echinococcus granulosus	pyruvate kinase	0.0632	0.4885	0.4885
Entamoeba histolytica	pyruvate kinase, putative	0.0859	0.682	1
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0226	0.142	0.142
Entamoeba histolytica	hypothetical protein	0.0072	0.0109	0.0109
Mycobacterium leprae	Probable pyruvate kinase PykA	0.1232	1	0.5
Brugia malayi	Protein kinase domain containing protein	0.0203	0.122	0.1188
Schistosoma mansoni	pyruvate kinase	0.0632	0.4885	0.4885
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0072	0.0109	0.0109
Schistosoma mansoni	pyruvate kinase	0.1232	1	1
Loa Loa (eye worm)	CAMK/CAMKL/CHK1 protein kinase	0.0203	0.122	0.1188
Trichomonas vaginalis	pyruvate kinase, putative	0.1232	1	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0072	0.0109	0.0109
Leishmania major	protein kinase, putative,serine/threonine protein kinase, putative	0.0069	0.0082	0.0082
Trypanosoma brucei	wee1-like protein kinase	0.0069	0.0082	0.0047
Giardia lamblia	Pyruvate kinase	0.1232	1	1
Loa Loa (eye worm)	pyruvate kinase	0.026	0.1705	0.1675

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.027 uM	Inhibition of Chk1 kinase assessed as GST-Cdc25 phosphorylation by Western blot determination	ChEMBL.	17869387
IC50 (binding)	= 0.17 uM	Inhibition of human Wee1 assessed as polyornithine-tyrosine copolymer phosphorylation	ChEMBL.	17869387

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: CHEMBL518048

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 1014046