TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 332.31 | Formula: C19H12N2O4
H donors: 4 H acceptors: 4 LogP: 3.09 Rotable bonds: 0
Rule of 5 violations (Lipinski): 1
SMILES: Cc1ccc2c(c1)c1c([nH]2)c2c(O)ccc(c2c2c1c(=O)[nH]c2=O)O
InChi: 1S/C19H12N2O4/c1-7-2-3-9-8(6-7)12-15-16(19(25)21-18(15)24)13-10(22)4-5-11(23)14(13)17(12)20-9/h2-6,20,22-23H,1H3,(H,21,24,25)
InChiKey: HOPYDUXLMLUQOU-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	checkpoint kinase 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	CAMK/CAMKL/CHK1 protein kinase	Get druggable targets OG5_130454	All targets in OG5_130454
Brugia malayi	Protein kinase domain containing protein	Get druggable targets OG5_130454	All targets in OG5_130454
Schistosoma japonicum	Serine/threonine-protein kinase Chk1, putative	Get druggable targets OG5_130454	All targets in OG5_130454
Schistosoma mansoni	serine/threonine protein kinase	Get druggable targets OG5_130454	All targets in OG5_130454

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
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0226	0.0316	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.0226	0.0316	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0226	0.0316	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0226	0.0316	1
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0226	0.0316	0.0316
Brugia malayi	Protein kinase domain containing protein	0.0202	0.0239	0.7561
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0226	0.0316	1
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0226	0.0316	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0226	0.0316	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0226	0.0316	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0226	0.0316	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0226	0.0316	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0226	0.0316	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0226	0.0316	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0226	0.0316	1
Schistosoma mansoni	serine/threonine protein kinase	0.0202	0.0239	0.7561
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0226	0.0316	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0226	0.0316	1
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0226	0.0316	0.0316
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0226	0.0316	1
Trypanosoma cruzi	hypothetical protein, conserved	0.1135	0.3232	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0226	0.0316	1
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0226	0.0316	1
Giardia lamblia	GTOR	0.0226	0.0316	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0226	0.0316	1
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0142	0.0047	0.1478
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0226	0.0316	1
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0226	0.0316	0.0978
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0226	0.0316	1
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0226	0.0316	0.0978
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0226	0.0316	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0226	0.0316	1
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0226	0.0316	0.0978
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0226	0.0316	1
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0226	0.0316	0.0316
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0226	0.0316	0.0316
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0226	0.0316	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0142	0.0047	0.1478
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0226	0.0316	1
Trichomonas vaginalis	conserved hypothetical protein	0.0142	0.0047	0.1478
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0226	0.0316	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0226	0.0316	1
Leishmania major	hypothetical protein, conserved	0.1179	0.3371	1
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0226	0.0316	1
Loa Loa (eye worm)	hypothetical protein	0.0142	0.0047	0.1478
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0226	0.0316	0.0978
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0226	0.0316	1
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	0.3246	1	1
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.0142	0.0047	0.1478
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0226	0.0316	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0226	0.0316	1
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0226	0.0316	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.0226	0.0316	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0226	0.0316	1
Trypanosoma cruzi	target of rapamycin kinase 3	0.0226	0.0316	0.0978
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0226	0.0316	1
Loa Loa (eye worm)	CAMK/CAMKL/CHK1 protein kinase	0.0202	0.0239	0.7561
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0226	0.0316	1
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0226	0.0316	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0226	0.0316	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0226	0.0316	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0226	0.0316	1
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0226	0.0316	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0226	0.0316	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.161 uM	Inhibition of human Chk1 expressed in Sf9 cells	ChEMBL.	17722905
IC50 (binding)	= 0.161 uM	Inhibition of human Chk1 expressed in Sf9 cells	ChEMBL.	17722905
IC50 (functional)	= 0.6 uM	Antiproliferative activity against mouse L1210 cells after 4 hrs by microculture tetrazolium assay	ChEMBL.	17722905
IC50 (functional)	= 0.6 uM	Antiproliferative activity against mouse L1210 cells after 4 hrs by microculture tetrazolium assay	ChEMBL.	17722905
IC50 (functional)	= 1.6 uM	Antiproliferative activity against human HCT116 cells after 4 hrs by microculture tetrazolium assay	ChEMBL.	17722905
IC50 (functional)	= 1.6 uM	Antiproliferative activity against human HCT116 cells after 4 hrs by microculture tetrazolium assay	ChEMBL.	17722905
IC50 (functional)	= 3.8 uM	Antiproliferative activity against human HT29 cells after 4 hrs by microculture tetrazolium assay	ChEMBL.	17722905
IC50 (functional)	= 3.8 uM	Antiproliferative activity against human HT29 cells after 4 hrs by microculture tetrazolium assay	ChEMBL.	17722905
Inhibition (binding)	= 12 %	Inhibition of Chk1 at 1 uM	ChEMBL.	17722905
Inhibition (binding)	= 12 %	Inhibition of Chk1 at 1 uM	ChEMBL.	17722905
Inhibition (binding)	= 28 %	Inhibition of CDK5/p25 at 1 uM	ChEMBL.	17722905
Inhibition (binding)	= 28 %	Inhibition of CDK5/p25 at 1 uM	ChEMBL.	17722905
Inhibition (binding)	= 32 %	Inhibition of GSK3alpha at 1 uM	ChEMBL.	17722905
Inhibition (binding)	= 32 %	Inhibition of GSK3alpha at 1 uM	ChEMBL.	17722905
Inhibition (binding)	= 34 %	Inhibition of CaMKII at 1 uM	ChEMBL.	17722905
Inhibition (binding)	= 42 %	Inhibition of p70S6K at 1 uM	ChEMBL.	17722905
Inhibition (binding)	= 42 %	Inhibition of p70S6K at 1 uM	ChEMBL.	17722905
Inhibition (binding)	= 57 %	Inhibition of MAPKAPK2 at 1 uM	ChEMBL.	17722905
Inhibition (binding)	= 57 %	Inhibition of MAPKAPK2 at 1 uM	ChEMBL.	17722905
Inhibition (binding)	= 60 %	Inhibition of GSK3beta at 1 uM	ChEMBL.	17722905
Inhibition (binding)	= 60 %	Inhibition of GSK3beta at 1 uM	ChEMBL.	17722905
Inhibition (binding)	= 69 %	Inhibition of CDK2/cyclin A at 1 uM	ChEMBL.	17722905
Inhibition (binding)	= 86 %	Inhibition of CDK1/cyclin B at 1 uM	ChEMBL.	17722905
Inhibition (binding)	= 87 %	Inhibition of PKBalpha at 1 uM	ChEMBL.	17722905
Inhibition (binding)	= 87 %	Inhibition of PKBalpha at 1 uM	ChEMBL.	17722905
Inhibition (binding)	= 90 %	Inhibition of CDK7/cyclin H at 1 uM	ChEMBL.	17722905
Inhibition (binding)	= 93 %	Inhibition of cRAF at 1 uM	ChEMBL.	17722905
Inhibition (binding)	= 93 %	Inhibition of cRAF at 1 uM	ChEMBL.	17722905
Inhibition (binding)	= 95 %	Inhibition of MAPK1 at 1 uM	ChEMBL.	17722905
Inhibition (binding)	= 95 %	Inhibition of MAPK1 at 1 uM	ChEMBL.	17722905
Inhibition (binding)	= 96 %	Inhibition of MEK1 at 1 uM	ChEMBL.	17722905
Inhibition (binding)	= 96 %	Inhibition of MEK1 at 1 uM	ChEMBL.	17722905
Inhibition (binding)	= 99 %	Inhibition of human Chk1 expressed in Sf9 cells at 10 uM	ChEMBL.	17722905
Inhibition (binding)	= 99 %	Inhibition of human Chk1 expressed in Sf9 cells at 10 uM	ChEMBL.	17722905
Inhibition (binding)	= 100 %	Inhibition of CK1delta at 1 uM	ChEMBL.	17722905
Inhibition (binding)	= 100 %	Inhibition of CK1delta at 1 uM	ChEMBL.	17722905
Inhibition (binding)	= 102 %	Inhibition of PKCalpha at 1 uM	ChEMBL.	17722905
Inhibition (binding)	= 102 %	Inhibition of PKCalpha at 1 uM	ChEMBL.	17722905
Inhibition (binding)	= 108 %	Inhibition of CK2 at 1 uM	ChEMBL.	17722905
Inhibition (binding)	= 108 %	Inhibition of CK2 at 1 uM	ChEMBL.	17722905
Inhibition (binding)	= 117 %	Inhibition of CDK9/cyclin T1 at 1 uM	ChEMBL.	17722905
Inhibition (binding)	= 117 %	Inhibition of PKA at 1 uM	ChEMBL.	17722905
Inhibition (binding)	= 117 %	Inhibition of CDK9/cyclin T1 at 1 uM	ChEMBL.	17722905

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	17722905
Mus musculus	ChEMBL23	17722905

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: CHEMBL244141
PubChem: 17759428

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 432903