TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 430.888 | Formula: C20H23ClN6O3
H donors: 2 H acceptors: 4 LogP: 2.98 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: CCN(c1cc2OCCCCOc3nc(NC(=O)Nc2cc1Cl)cnc3C#N)CC
InChi: 1S/C20H23ClN6O3/c1-3-27(4-2)16-10-17-14(9-13(16)21)24-20(28)26-18-12-23-15(11-22)19(25-18)30-8-6-5-7-29-17/h9-10,12H,3-8H2,1-2H3,(H2,24,25,26,28)
InChiKey: NKOIQIIJJUFFDP-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 japonicum	Serine/threonine-protein kinase Chk1, putative	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 mansoni	serine/threonine protein kinase	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

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	ferritin	0.001	0.0001	0.0004
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0089	0.032	0.2053
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.002	0.004	0.0039
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.002	0.004	0.0039
Schistosoma mansoni	hypothetical protein	0.0042	0.0131	0.1017
Schistosoma mansoni	ferritin	0.001	0.0001	0.0005
Echinococcus multilocularis	carbonic anhydrase	0.003	0.0083	0.0263
Wolbachia endosymbiont of Brugia malayi	bacterioferritin/cytochrome b1	0.001	0.0001	0.5
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0028	0.0073	0.2645
Entamoeba histolytica	acyl-coA synthetase, putative	0.0028	0.0073	0.2645
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0015	0.0023	0.0071
Echinococcus multilocularis	geminin	0.0168	0.064	0.2032
Toxoplasma gondii	hypothetical protein	0.003	0.0083	0.9455
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0044	0.0345
Loa Loa (eye worm)	hypothetical protein	0.0027	0.007	0.0547
Echinococcus granulosus	carbonic anhydrase II	0.003	0.0083	0.0531
Entamoeba histolytica	hypothetical protein	0.0042	0.0131	1
Echinococcus granulosus	survival motor neuron protein 1	0.0276	0.108	0.6922
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0089	0.032	0.2492
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0025	0.0061	1
Echinococcus granulosus	geminin	0.0168	0.064	0.4103
Echinococcus multilocularis	GPCR, family 2	0.0015	0.0023	0.0071
Echinococcus multilocularis	carbonic anhydrase II	0.003	0.0083	0.0263
Entamoeba histolytica	hypothetical protein	0.0042	0.0131	1
Onchocerca volvulus		0.0058	0.0195	1
Echinococcus granulosus	tumor protein p63	0.0395	0.156	1
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0085	0.0658
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0028	0.0073	0.0072
Schistosoma mansoni	ferritin	0.001	0.0001	0.0005
Schistosoma mansoni	carbonic anhydrase	0.003	0.0083	0.0644
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0089	0.032	0.1017
Schistosoma mansoni	hypothetical protein	0.0015	0.0023	0.0175
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0044	0.0345
Brugia malayi	Importin beta-1 subunit	0.0031	0.0085	0.0783
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0157	0.1218
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0089	0.032	0.2492
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0195	0.1514
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.003	0.0083	0.0644
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0788	0.3151	1
Echinococcus multilocularis	importin subunit beta 1	0.0031	0.0085	0.0268
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0015	0.0023	0.0071
Echinococcus multilocularis	tumor protein p63	0.0395	0.156	0.4951
Mycobacterium ulcerans	malate synthase G	0.2478	1	1
Echinococcus multilocularis	snurportin 1	0.0327	0.1286	0.408
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0021	0.0044	0.0044
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0028	0.0073	0.0072
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0028	0.0073	0.0072
Schistosoma mansoni	hypothetical protein	0.0327	0.1286	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.0027	0.007	0.6466
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0028	0.0073	0.2645
Schistosoma mansoni	serine/threonine protein kinase	0.0202	0.0779	0.606
Schistosoma mansoni	hypothetical protein	0.0015	0.0023	0.0175
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0044	0.0345
Brugia malayi	AMP-binding enzyme family protein	0.0028	0.0073	0.0673
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.003	0.0083	0.0767
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.003	0.0083	0.0767
Trypanosoma brucei	PAB1-binding protein , putative	0.0027	0.007	0.5659
Brugia malayi	AMP-binding enzyme family protein	0.0028	0.0073	0.0673
Onchocerca volvulus		0.0028	0.0073	0.3736
Schistosoma mansoni	cellular tumor antigen P53	0.0058	0.0195	0.1514
Leishmania major	4-coumarate:coa ligase-like protein	0.0028	0.0073	0.6741
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.003	0.0083	0.0767
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0015	0.0023	0.0144
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0089	0.032	0.2492
Leishmania major	4-coumarate:coa ligase-like protein	0.0028	0.0073	0.6741
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0048	0.0157	0.145
Schistosoma mansoni	apoferritin-2	0.001	0.0001	0.0005
Schistosoma mansoni	ferritin	0.001	0.0001	0.0005
Loa Loa (eye worm)	hypothetical protein	0.003	0.0083	0.0644
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.003	0.0083	0.0644
Toxoplasma gondii	HEAT repeat-containing protein	0.0031	0.0085	1
Schistosoma mansoni	hypothetical protein	0.0168	0.064	0.498
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0021	0.0044	0.0044
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0042	0.0131	0.0415
Echinococcus granulosus	GPCR family 2	0.0015	0.0023	0.0144
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.003	0.0083	0.0767
Entamoeba histolytica	hypothetical protein	0.0042	0.0131	1
Brugia malayi	MH2 domain containing protein	0.014	0.0526	0.4867
Mycobacterium tuberculosis	Malate synthase G GlcB	0.2478	1	1
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0044	0.0345
Plasmodium falciparum	importin beta, putative	0.0031	0.0085	1
Schistosoma mansoni	ran	0.0023	0.0052	0.0403
Loa Loa (eye worm)	MH2 domain-containing protein	0.014	0.0526	0.4089
Loa Loa (eye worm)	transcription factor SMAD2	0.014	0.0526	0.4089
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0048	0.0157	0.145
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.003	0.0083	1
Schistosoma mansoni	hypothetical protein	0.0056	0.0189	0.1469
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0327	0.1286	1
Trypanosoma cruzi	PAB1-binding protein , putative	0.0027	0.007	0.5985
Plasmodium vivax	ataxin-2 like protein, putative	0.0027	0.007	0.6466
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0012	0.001	0.0062
Leishmania major	importin beta-1 subunit, putative	0.0025	0.0061	0.3
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0021	0.0044	0.5
Trypanosoma brucei	importin beta-1 subunit, putative	0.0031	0.0085	1
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0028	0.0073	0.0072
Plasmodium vivax	importin-beta 2, putative	0.0031	0.0085	1
Trypanosoma brucei	importin beta-1 subunit, putative	0.0031	0.0085	1
Echinococcus granulosus	importin subunit beta 1	0.0031	0.0085	0.0542
Echinococcus granulosus	snurportin 1	0.0327	0.1286	0.824
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.003	0.0083	0.0767
Plasmodium falciparum	carbonic anhydrase	0.003	0.0083	0.9557
Schistosoma mansoni	hypothetical protein	0.0168	0.064	0.498
Schistosoma mansoni	ran	0.0023	0.0052	0.0403
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0042	0.0131	0.0838
Schistosoma mansoni	hypothetical protein	0.0012	0.001	0.0076
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0028	0.0073	0.0072
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0025	0.0061	1
Loa Loa (eye worm)	hypothetical protein	0.003	0.0083	0.0644
Brugia malayi	RNA, U transporter 1	0.0087	0.0313	0.2902
Brugia malayi	GTP-binding nuclear protein RAN/TC4	0.0023	0.0052	0.048
Schistosoma mansoni	transcription factor LCR-F1	0.0042	0.0131	0.1017
Schistosoma mansoni	hypothetical protein	0.0033	0.0095	0.0735
Schistosoma mansoni	carbonic anhydrase-related	0.003	0.0083	0.0644
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0056	0.0189	0.1748
Echinococcus multilocularis	expressed protein	0.001	0.0001	0.0002
Echinococcus granulosus	carbonic anhydrase	0.003	0.0083	0.0531
Trichomonas vaginalis	importin beta-1, putative	0.0025	0.0061	1
Plasmodium falciparum	GTP-binding nuclear protein RAN/TC4	0.0023	0.0052	0.186
Schistosoma mansoni	hypothetical protein	0.003	0.0083	0.0644
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.002	0.004	0.0039
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0028	0.0073	0.0072
Echinococcus granulosus	carbonic anhydrase	0.003	0.0083	0.0531
Echinococcus multilocularis	carbonic anhydrase	0.003	0.0083	0.0263
Schistosoma mansoni	survival motor neuron protein	0.0056	0.0189	0.1469
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.002	0.004	0.0039
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0015	0.0023	0.0144
Plasmodium falciparum	ataxin-2 like protein, putative	0.0027	0.007	0.6466
Entamoeba histolytica	hypothetical protein	0.0025	0.0061	0.1177
Leishmania major	carbonic anhydrase-like protein	0.003	0.0083	1
Schistosoma mansoni	ferritin	0.001	0.0001	0.0005
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0073	0.0565
Trypanosoma cruzi	importin beta-1 subunit, putative	0.0025	0.0061	0.3
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.003	0.0083	1
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0095	0.0735
Giardia lamblia	GTP-binding nuclear protein RAN/TC4	0.0023	0.0052	0.5
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.003	0.0083	0.0644
Schistosoma mansoni	hypothetical protein	0.0015	0.0023	0.0175
Leishmania major	hypothetical protein, conserved	0.0027	0.007	0.5985
Brugia malayi	Protein kinase domain containing protein	0.0202	0.0779	0.7214
Entamoeba histolytica	hypothetical protein	0.0042	0.0131	1
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0073	0.0565
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0015	0.0023	0.0175
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0089	0.032	0.2492
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0028	0.0073	0.0072
Echinococcus granulosus	expressed protein	0.001	0.0001	0.0004
Mycobacterium ulcerans	acyl-CoA synthetase	0.0028	0.0073	0.0072
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0089	0.032	0.1017
Brugia malayi	Putative carbonic anhydrase 5 precursor	0.003	0.0083	0.0767
Toxoplasma gondii	LsmAD domain-containing protein	0.0027	0.007	0.5659
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0089	0.032	0.2966
Loa Loa (eye worm)	CAMK/CAMKL/CHK1 protein kinase	0.0202	0.0779	0.606
Trypanosoma brucei	carbonic anhydrase-like protein	0.003	0.0083	0.9455
Echinococcus multilocularis	survival motor neuron protein 1	0.0276	0.108	0.3427
Schistosoma mansoni	carbonic anhydrase-related	0.003	0.0083	0.0644
Schistosoma mansoni	carbonic anhydrase-related	0.003	0.0083	0.0644
Echinococcus multilocularis	ferritin	0.001	0.0001	0.0002
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.003	0.0083	0.0644
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0023	0.0175
Schistosoma mansoni	importin beta-1	0.0031	0.0085	0.0658
Schistosoma mansoni	apoferritin-2	0.001	0.0001	0.0005
Loa Loa (eye worm)	GTP-binding nuclear protein RAN/TC4	0.0023	0.0052	0.0403
Mycobacterium ulcerans	hypothetical protein	0.0028	0.0073	0.0072
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0012	0.001	0.0031
Loa Loa (eye worm)	carbonic anhydrase 3	0.003	0.0083	0.0644
Brugia malayi	latrophilin 2 splice variant baaae	0.0033	0.0095	0.0875
Plasmodium vivax	GTP-binding nuclear protein RAN/TC4, putative	0.0023	0.0052	0.186
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0015	0.0023	0.0208
Schistosoma mansoni	ferritin light chain	0.001	0.0001	0.0005
Treponema pallidum	bacterioferrin (TpF1)	0.001	0.0001	0.5
Mycobacterium ulcerans	acyl-CoA synthetase	0.0028	0.0073	0.0072
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0028	0.0073	0.0072
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0044	0.0345
Mycobacterium ulcerans	acyl-CoA synthetase	0.0028	0.0073	0.0072
Brugia malayi	hypothetical protein	0.0276	0.108	1
Trypanosoma cruzi	PAB1-binding protein , putative	0.0027	0.007	0.5985
Echinococcus granulosus	GTP binding nuclear protein Ran	0.0023	0.0052	0.0332
Onchocerca volvulus		0.0056	0.0189	0.9702
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0073	0.0565
Brugia malayi	AMP-binding enzyme family protein	0.0028	0.0073	0.0673
Trichomonas vaginalis	ran, putative	0.0023	0.0052	0.8464
Brugia malayi	hypothetical protein	0.0018	0.0031	0.0291
Loa Loa (eye worm)	hypothetical protein	0.003	0.0083	0.0644
Echinococcus multilocularis	GTP binding nuclear protein Ran	0.0023	0.0052	0.0164
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0089	0.032	0.2053
Brugia malayi	hypothetical protein	0.0042	0.0131	0.1211
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.003	0.0083	0.0767
Echinococcus granulosus	carbonic anhydrase	0.003	0.0083	0.0531
Leishmania major	4-coumarate:coa ligase-like protein	0.0028	0.0073	0.6741
Brugia malayi	Latrophilin receptor protein 2	0.0015	0.0023	0.0208
Loa Loa (eye worm)	hypothetical protein	0.0276	0.108	0.8401
Brugia malayi	hypothetical protein	0.0027	0.007	0.0651
Schistosoma mansoni	ferritin light chain	0.001	0.0001	0.0005
Echinococcus multilocularis	carbonic anhydrase	0.003	0.0083	0.0263
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0048	0.0157	0.1218
Schistosoma mansoni	hypothetical protein	0.0015	0.0023	0.0175

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	> 10 uM	Cell cycle arrest in H1299 cells by accumulation at G2/M phase by FACS assay	ChEMBL.	17935989
EC50 (functional)	> 10 uM	Inhibition of doxorubicin-induced cell cycle arrest in H1299 cells at G2/M phase by FACS assay	ChEMBL.	17935989
EC50 (functional)	> 59.3 uM	Cytotoxicity against HeLa cells by MTS assay	ChEMBL.	17935989
EC50 (functional)	> 59.3 uM	Cytotoxicity against HeLa cells by MTS assay	ChEMBL.	17935989
IC50 (binding)	= 23 nM	Inhibition of Chk1	ChEMBL.	17935989
IC50 (binding)	= 23 nM	Inhibition of Chk1	ChEMBL.	17935989

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: CHEMBL248756

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 501122