TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 251.247 | Formula: C12H9N7
H donors: 2 H acceptors: 4 LogP: 1.02 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: c1[nH]nc(c1)c1cnc2n1cc(cn2)c1c[nH]nc1
InChi: 1S/C12H9N7/c1-2-15-18-10(1)11-6-14-12-13-3-9(7-19(11)12)8-4-16-17-5-8/h1-7H,(H,15,18)(H,16,17)
InChiKey: MQGHHLZJAHJXPY-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 2	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
Echinococcus multilocularis	calcium:calmodulin dependent protein kinase I	Get druggable targets OG5_128695	All targets in OG5_128695
Candida albicans	protein kinase	Get druggable targets OG5_128695	All targets in OG5_128695
Echinococcus multilocularis	serine:threonine protein kinase Chk2	Get druggable targets OG5_128695	All targets in OG5_128695
Schistosoma mansoni	serine/threonine protein kinase	Get druggable targets OG5_130454	All targets in OG5_130454
Schistosoma japonicum	ko:K06641 serine/threonine-protein kinase Chk2, putative	Get druggable targets OG5_128695	All targets in OG5_128695
Schistosoma mansoni	serine/threonine protein kinase	Get druggable targets OG5_128695	All targets in OG5_128695
Schistosoma japonicum	Serine/threonine-protein kinase Chk1, putative	Get druggable targets OG5_130454	All targets in OG5_130454
Candida albicans	kinase involved in DNA repair	Get druggable targets OG5_128695	All targets in OG5_128695
Entamoeba histolytica	protein kinase, putative	Get druggable targets OG5_128695	All targets in OG5_128695
Echinococcus granulosus	serine:threonine protein kinase Chk2	Get druggable targets OG5_128695	All targets in OG5_128695
Candida albicans	kinase involved in DNA repair	Get druggable targets OG5_128695	All targets in OG5_128695
Candida albicans	protein kinase	Get druggable targets OG5_128695	All targets in OG5_128695
Loa Loa (eye worm)	CAMK/CAMKL/CHK1 protein kinase	Get druggable targets OG5_130454	All targets in OG5_130454
Echinococcus granulosus	calcium:calmodulin dependent protein kinase I	Get druggable targets OG5_128695	All targets in OG5_128695
Entamoeba histolytica	protein kinase, putative	Get druggable targets OG5_128695	All targets in OG5_128695

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
Trypanosoma cruzi	PAB1-binding protein , putative	0.0027	0.0527	1
Schistosoma mansoni	serine/threonine protein kinase	0.0202	1	1
Brugia malayi	ImpB/MucB/SamB family protein	0.0021	0.0179	0.0179
Schistosoma mansoni	tar DNA-binding protein	0.0069	0.2777	0.2646
Leishmania major	hypothetical protein, conserved	0.0027	0.0527	1
Echinococcus multilocularis	geminin	0.0185	0.9037	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0099	0.4376	0.4274
Brugia malayi	hypothetical protein	0.0027	0.0527	0.0527
Giardia lamblia	DINP protein human, muc B family	0.0021	0.0179	0.5
Brugia malayi	RNA binding protein	0.0069	0.2777	0.2777
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0527	0.0355
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0099	0.4376	0.4739
Schistosoma mansoni	tar DNA-binding protein	0.0069	0.2777	0.2646
Echinococcus multilocularis	calcium:calmodulin dependent protein kinase I	0.0046	0.1552	0.1551
Mycobacterium ulcerans	DNA polymerase IV	0.0021	0.0179	0.5
Entamoeba histolytica	protein kinase, putative	0.0046	0.1553	1
Brugia malayi	ImpB/MucB/SamB family protein	0.0021	0.0179	0.0179
Schistosoma mansoni	hypothetical protein	0.0185	0.9037	0.902
Schistosoma mansoni	tar DNA-binding protein	0.0069	0.2777	0.2646
Trypanosoma brucei	PAB1-binding protein , putative	0.0027	0.0527	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.0027	0.0527	0.5
Echinococcus granulosus	serine:threonine protein kinase Chk2	0.0046	0.1553	0.1552
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0099	0.4376	0.4739
Echinococcus multilocularis	serine:threonine protein kinase Chk2	0.0046	0.1553	0.1552
Trypanosoma cruzi	PAB1-binding protein , putative	0.0027	0.0527	1
Loa Loa (eye worm)	TAR-binding protein	0.0069	0.2777	0.2646
Loa Loa (eye worm)	RNA binding protein	0.0069	0.2777	0.2646
Schistosoma mansoni	tar DNA-binding protein	0.0069	0.2777	0.2646
Schistosoma mansoni	tar DNA-binding protein	0.0069	0.2777	0.2646
Echinococcus granulosus	calcium:calmodulin dependent protein kinase I	0.0046	0.1552	0.1551
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0021	0.0179	0.5
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0099	0.4376	0.4376
Entamoeba histolytica	protein kinase, putative	0.0046	0.1553	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0099	0.4376	0.4739
Trichomonas vaginalis	DNA polymerase eta, putative	0.0021	0.0179	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0099	0.4376	0.4739
Loa Loa (eye worm)	CAMK/CAMKL/CHK1 protein kinase	0.0202	1	1
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0021	0.0179	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0099	0.4376	0.4274
Echinococcus granulosus	geminin	0.0185	0.9037	1
Schistosoma mansoni	hypothetical protein	0.0185	0.9037	0.902
Plasmodium falciparum	ataxin-2 like protein, putative	0.0027	0.0527	0.5
Mycobacterium ulcerans	DNA polymerase IV	0.0021	0.0179	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.0046	0.1553	0.14
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0021	0.0179	0.5
Brugia malayi	RNA recognition motif domain containing protein	0.0069	0.2777	0.2777
Plasmodium vivax	ataxin-2 like protein, putative	0.0027	0.0527	0.5
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0069	0.2777	0.2646
Echinococcus multilocularis	tar DNA binding protein	0.0069	0.2777	0.2934
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0099	0.4376	0.4274
Echinococcus granulosus	tar DNA binding protein	0.0069	0.2777	0.2934
Toxoplasma gondii	LsmAD domain-containing protein	0.0027	0.0527	0.5
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0099	0.4376	0.4274
Brugia malayi	TAR-binding protein	0.0069	0.2777	0.2777

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.48 uM	Inhibition of CHK2 by DELFIA assay	ChEMBL.	20561787
IC50 (binding)	= 1.5 uM	Inhibition of CHK1 by DELFIA	ChEMBL.	20561787
Inhibition (binding)	= -6 %	Inhibition of AKT1 at 10 uM by mobility shift assay	ChEMBL.	20561787
Inhibition (binding)	= -6 %	Inhibition of ERk2 at 10 uM by mobility shift assay	ChEMBL.	20561787
Inhibition (binding)	= -3 %	Inhibition of p38alpha at 10 uM by mobility shift assay	ChEMBL.	20561787
Inhibition (binding)	= -2 %	Inhibition of AKT2 at 10 uM by mobility shift assay	ChEMBL.	20561787
Inhibition (binding)	= 7 %	Inhibition of PRAK1 at 10 uM by mobility shift assay	ChEMBL.	20561787
Inhibition (binding)	= 10 %	Inhibition of ERk1 at 10 uM by mobility shift assay	ChEMBL.	20561787
Inhibition (binding)	= 11 %	Inhibition of MSK1 at 10 uM by mobility shift assay	ChEMBL.	20561787
Inhibition (binding)	= 13 %	Inhibition of MAPKAP2 at 10 uM by mobility shift assay	ChEMBL.	20561787
Inhibition (binding)	= 13 %	Inhibition of MET at 10 uM by mobility shift assay	ChEMBL.	20561787
Inhibition (binding)	= 13 %	Inhibition of INSR at 10 uM by mobility shift assay	ChEMBL.	20561787
Inhibition (binding)	= 23 %	Inhibition of PKCz at 10 uM by mobility shift assay	ChEMBL.	20561787
Inhibition (binding)	= 26 %	Inhibition of PKD2 at 10 uM by mobility shift assay	ChEMBL.	20561787
Inhibition (binding)	= 58 %	Inhibition of GSK3-beta at 10 uM by mobility shift assay	ChEMBL.	20561787
Inhibition (binding)	= 63 %	Inhibition of ABL1 at 10 uM by mobility shift assay	ChEMBL.	20561787
Inhibition (binding)	= 72 %	Inhibition of RSK1 at 10 uM by mobility shift assay	ChEMBL.	20561787
Inhibition (binding)	= 74 %	Inhibition of LYN at 10 uM by mobility shift assay	ChEMBL.	20561787
Inhibition (binding)	= 75 %	Inhibition of CK1d at 10 uM by mobility shift assay	ChEMBL.	20561787
Inhibition (binding)	= 75 %	Inhibition of CHK1 at 10 uM by mobility shift assay	ChEMBL.	20561787
Inhibition (binding)	= 85 %	Inhibition of SRC at 10 uM by mobility shift assay	ChEMBL.	20561787
Inhibition (binding)	= 86 %	Inhibition of LCK at 10 uM by mobility shift assay	ChEMBL.	20561787
Inhibition (binding)	= 88 %	Inhibition of FYN at 10 uM by mobility shift assay	ChEMBL.	20561787
Inhibition (binding)	= 95 %	Inhibition of Aur A at 10 uM by mobility shift assay	ChEMBL.	20561787
Inhibition (binding)	= 95 %	Inhibition of CHK2 at 10 uM by DELFIA assay	ChEMBL.	20561787

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: CHEMBL1171534

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 1144288