TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 383.401 | Formula: C19H21N5O4
H donors: 3 H acceptors: 5 LogP: 1.43 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: OCCc1ccc2c(c1)NC(=O)Nc1cnc(c(n1)OCCCCCO2)C#N
InChi: 1S/C19H21N5O4/c20-11-15-18-23-17(12-21-15)24-19(26)22-14-10-13(6-7-25)4-5-16(14)27-8-2-1-3-9-28-18/h4-5,10,12,25H,1-3,6-9H2,(H2,22,23,24,26)
InChiKey: OEZQPKACFXHSCQ-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
Schistosoma mansoni	serine/threonine protein kinase	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
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

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
Echinococcus granulosus	geminin	0.0167	0.8177	1
Entamoeba histolytica	hypothetical protein	0.0036	0.1238	0.5
Mycobacterium leprae	Probable succinyl-CoA synthetase (alpha chain) SucD (SCS-alpha)	0.0021	0.0461	1
Schistosoma mansoni	hypothetical protein	0.0167	0.8177	0.8176
Onchocerca volvulus		0.0021	0.0461	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.0202	1	1
Schistosoma mansoni	hypothetical protein	0.0167	0.8177	0.8176
Loa Loa (eye worm)	succinate-CoA ligase	0.0012	0.0001	0.0001
Echinococcus granulosus	succinyl coenzyme A ligase GDP forming subunit beta	0.0012	0.0001	0.0002
Schistosoma mansoni	transcription factor LCR-F1	0.0036	0.1238	0.1237
Mycobacterium leprae	Probable succinyl-CoA synthase, (beta chain) SucC (SCS-beta)	0.0012	0.0001	0.003
Schistosoma mansoni	ATP-citrate synthase	0.009	0.4095	0.4094
Trypanosoma brucei	succinyl-CoA synthetase alpha subunit, putative	0.0021	0.0461	1
Loa Loa (eye worm)	CAMK/CAMKL/CHK1 protein kinase	0.0202	1	1
Leishmania major	succinyl-CoA synthetase alpha subunit, putative	0.0021	0.0461	1
Trypanosoma brucei	succinyl-CoA ligase [GDP-forming] beta-chain, putative	0.0012	0.0001	0.003
Echinococcus multilocularis	geminin	0.0167	0.8177	1
Echinococcus granulosus	succinyl coenzyme A ligase ADP forming subunit beta	0.0012	0.0001	0.0002
Trypanosoma cruzi	succinyl-CoA synthetase alpha subunit, putative	0.0021	0.0461	1
Echinococcus multilocularis	succinyl coenzyme A synthetase alpha subunit	0.0021	0.0461	0.0564
Entamoeba histolytica	hypothetical protein	0.0036	0.1238	0.5
Schistosoma mansoni	hypothetical protein	0.0036	0.1238	0.1237
Mycobacterium ulcerans	succinyl-CoA synthetase subunit beta	0.0012	0.0001	0.003
Plasmodium vivax	succinyl-CoA synthetase alpha subunit, putative	0.0021	0.0461	1
Brugia malayi	succinyl-CoA ligase [GDP-forming] alpha-chain, mitochindrial	0.0021	0.0461	0.0461
Plasmodium vivax	ATP-specific succinyl-CoA synthetase beta subunit, putative	0.0012	0.0001	0.003
Mycobacterium tuberculosis	Probable succinyl-CoA synthetase (beta chain) SucC (SCS-beta)	0.0012	0.0001	0.003
Trichomonas vaginalis	succinate thiokinase a subunit	0.0021	0.0461	1
Loa Loa (eye worm)	ATP-citrate synthase	0.0106	0.4949	0.4949
Trichomonas vaginalis	succinate thiokinase a subunit	0.0021	0.0461	1
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0222	0.0222
Wolbachia endosymbiont of Brugia malayi	succinyl-CoA synthetase, alpha subunit	0.0021	0.0461	1
Loa Loa (eye worm)	succinate-CoA ligase	0.0021	0.0461	0.0461
Entamoeba histolytica	hypothetical protein	0.0036	0.1238	0.5
Echinococcus multilocularis	succinyl coenzyme A ligase (GDP forming) subunit beta	0.0012	0.0001	0.0002
Leishmania major	succinyl-CoA ligase [GDP-forming] beta-chain, putative	0.0012	0.0001	0.003
Mycobacterium ulcerans	succinyl-CoA synthetase subunit alpha	0.0021	0.0461	1
Trypanosoma cruzi	succinyl-CoA ligase [GDP-forming] beta-chain, putative	0.0012	0.0001	0.003
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0036	0.1238	0.1514
Leishmania major	succinyl-CoA synthetase alpha subunit, putative	0.0021	0.0461	1
Wolbachia endosymbiont of Brugia malayi	succinyl-CoA synthetase subunit beta	0.0012	0.0001	0.003
Entamoeba histolytica	hypothetical protein	0.0036	0.1238	0.5
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0036	0.1238	0.1514
Toxoplasma gondii	ATP-citrate lyase, putative	0.0106	0.4949	1
Brugia malayi	hypothetical protein	0.0036	0.1238	0.1238
Toxoplasma gondii	succinate-Coenzyme A ligase, beta subunit, putative	0.0012	0.0001	0.0003
Brugia malayi	succinyl-CoA ligase [ADP-forming] beta-chain, mitochondrial	0.0012	0.0001	0.0001
Schistosoma mansoni	succinyl-CoA synthetase-related	0.0021	0.0461	0.046
Trypanosoma cruzi	succinyl-CoA ligase [GDP-forming] beta-chain, putative	0.0012	0.0001	0.003
Plasmodium falciparum	succinyl-CoA ligase [ADP-forming] subunit beta, putative	0.0012	0.0001	0.003
Chlamydia trachomatis	succinyl-CoA ligase subunit alpha	0.0021	0.0461	1
Mycobacterium tuberculosis	Probable succinyl-CoA synthetase (alpha chain) SucD (SCS-alpha)	0.0021	0.0461	1
Echinococcus granulosus	succinyl coenzyme A synthetase alpha subunit	0.0021	0.0461	0.0564
Trichomonas vaginalis	succinate thiokinase a subunit	0.0021	0.0461	1
Toxoplasma gondii	succinyl-CoA-synthetase alpha SCSA	0.0021	0.0461	0.0931
Plasmodium falciparum	succinyl-CoA synthetase alpha subunit, putative	0.0021	0.0461	1
Brugia malayi	ATP-citrate synthase	0.0106	0.4949	0.4949
Echinococcus multilocularis	succinyl coenzyme A ligase (ADP forming) subunit beta	0.0012	0.0001	0.0002

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	> 10 uM	Cell cycle arrest in human NCI-H1299 cells assessed as accumulation at G2/M phase by FACS	ChEMBL.	17931867
EC50 (functional)	> 10 uM	Cell cycle arrest in human NCI-H1299 cells assessed as accumulation at G2/M phase by FACS	ChEMBL.	17931867
EC50 (functional)	> 59.29 uM	Antiproliferative activity against human HeLa cells by MTS assay	ChEMBL.	17931867
EC50 (functional)	> 59.29 uM	Antiproliferative activity against human HeLa cells by MTS assay	ChEMBL.	17931867
IC50 (binding)	= 39 nM	Inhibition of Chk1 enzyme by radiometric assay	ChEMBL.	17931867
IC50 (binding)	= 39 nM	Inhibition of Chk1 enzyme by radiometric assay	ChEMBL.	17931867

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	17931867

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: CHEMBL236646
PubChem: 11474546

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 446207