TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 415.337 | Formula: C17H20Cl2N4O2S
H donors: 4 H acceptors: 2 LogP: 3.58 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: NC(=O)Nc1sc(cc1C(=O)N[C@H]1CCCNC1)c1cccc(c1)Cl.Cl
InChi: 1S/C17H19ClN4O2S.ClH/c18-11-4-1-3-10(7-11)14-8-13(16(25-14)22-17(19)24)15(23)21-12-5-2-6-20-9-12;/h1,3-4,7-8,12,20H,2,5-6,9H2,(H,21,23)(H3,19,22,24);1H/t12-;/m0./s1
InChiKey: FWFZIJOPOAFSEQ-YDALLXLXSA-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
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 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
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0019	0.0073	0.0124
Echinococcus multilocularis	lamin dm0	0.0027	0.0175	0.0175
Brugia malayi	beta-lactamase family protein	0.0038	0.0313	0.0395
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.0398	0.0508
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0313	0.0528
Trypanosoma cruzi	PAB1-binding protein , putative	0.0025	0.0153	0.3314
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0073	0.2346
Trichomonas vaginalis	esterase, putative	0.0038	0.0313	1
Brugia malayi	beta-lactamase family protein	0.0038	0.0313	0.0395
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0398	0.0398
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0038	0.0313	0.0395
Trypanosoma brucei	hypothetical protein, conserved	0.0038	0.0313	1
Onchocerca volvulus		0.0038	0.0313	0.069
Echinococcus multilocularis	Cyclin dependent kinase 2 associated protein	0.0188	0.2177	0.2177
Mycobacterium leprae	conserved hypothetical protein	0.0038	0.0313	0.5
Brugia malayi	intermediate filament protein	0.0027	0.0175	0.021
Loa Loa (eye worm)	hypothetical protein	0.049	0.5927	1
Mycobacterium tuberculosis	Conserved protein	0.0038	0.0313	0.0854
Echinococcus granulosus	dna polymerase eta	0.0019	0.0073	0.0124
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0038	0.0313	0.0854
Trichomonas vaginalis	D-aminoacylase, putative	0.0038	0.0313	1
Schistosoma mansoni	serine/threonine protein kinase	0.0202	0.2349	1
Trypanosoma cruzi	PAB1-binding protein , putative	0.0025	0.0153	0.3314
Mycobacterium ulcerans	beta-lactamase	0.0038	0.0313	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0398	0.1424
Echinococcus granulosus	geminin	0.0167	0.1914	0.3229
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0038	0.0313	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0398	0.1424
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0038	0.0313	0.1052
Echinococcus multilocularis	neuropeptide s receptor	0.0466	0.5633	0.5633
Brugia malayi	hypothetical protein	0.0016	0.0041	0.0031
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0073	0.2346
Schistosoma mansoni	intermediate filament proteins	0.0027	0.0175	0.0446
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0038	0.0313	0.0528
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0073	0.2346
Echinococcus granulosus	Cyclin dependent kinase 2 associated protein	0.0188	0.2177	0.3672
Echinococcus multilocularis	dna polymerase eta	0.0019	0.0073	0.0073
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0313	0.0528
Mycobacterium ulcerans	esterase/lipase LipP	0.0038	0.0313	1
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0038	0.0313	0.0854
Echinococcus multilocularis	musashi	0.0027	0.0175	0.0175
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0398	0.0671
Mycobacterium tuberculosis	Probable esterase LipL	0.0038	0.0313	0.0854
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0398	0.0671
Schistosoma mansoni	hypothetical protein	0.0167	0.1914	0.8088
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0169	0.0285
Brugia malayi	beta-lactamase	0.0038	0.0313	0.0395
Mycobacterium tuberculosis	Conserved protein	0.0038	0.0313	0.0854
Echinococcus multilocularis	lamin	0.0027	0.0175	0.0175
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0019	0.0073	0.0073
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.0073	0.2346
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0313	0.0528
Echinococcus granulosus	intermediate filament protein	0.0027	0.0175	0.0295
Trichomonas vaginalis	D-aminoacylase, putative	0.0038	0.0313	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.0025	0.0153	0.5
Loa Loa (eye worm)	hypothetical protein	0.0188	0.2177	0.3672
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0245	0.2878	1
Echinococcus granulosus	survival motor neuron protein 1	0.049	0.5927	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0038	0.0313	0.1052
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0398	0.1424
Echinococcus granulosus	lamin	0.0027	0.0175	0.0295
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0398	0.0398
Toxoplasma gondii	ABC1 family protein	0.0038	0.0313	1
Plasmodium vivax	hypothetical protein, conserved	0.0038	0.0313	1
Brugia malayi	hypothetical protein	0.049	0.5927	0.7906
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0313	0.0528
Brugia malayi	hypothetical protein	0.0025	0.0153	0.018
Trypanosoma brucei	unspecified product	0.0019	0.0073	0.2346
Mycobacterium tuberculosis	Probable lipase LipE	0.0038	0.0313	0.0854
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0073	0.2346
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0073	0.2346
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0038	0.0313	0.0313
Giardia lamblia	DINP protein human, muc B family	0.0019	0.0073	0.5
Schistosoma mansoni	deleted in oral cancer 1/cdk2-associated protein-like	0.0188	0.2177	0.9242
Mycobacterium ulcerans	hypothetical protein	0.0038	0.0313	1
Echinococcus granulosus	beta LACTamase domain containing family member	0.0038	0.0313	0.0528
Mycobacterium ulcerans	lipase LipD	0.0038	0.0313	1
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0153	0.0258
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0073	0.2346
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0313	0.0528
Schistosoma mansoni	survival motor neuron protein	0.01	0.1079	0.4419
Schistosoma mansoni	hypothetical protein	0.01	0.1079	0.4419
Leishmania major	hypothetical protein, conserved	0.0038	0.0313	1
Schistosoma mansoni	lamin	0.0027	0.0175	0.0446
Loa Loa (eye worm)	beta-lactamase	0.0038	0.0313	0.0528
Echinococcus multilocularis	geminin	0.0167	0.1914	0.1914
Trypanosoma cruzi	hypothetical protein, conserved	0.0038	0.0313	1
Echinococcus multilocularis	survival motor neuron protein 1	0.049	0.5927	0.5927
Brugia malayi	Intermediate filament tail domain containing protein	0.0027	0.0175	0.021
Trichomonas vaginalis	D-aminoacylase, putative	0.0038	0.0313	1
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0313	0.0528
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.0073	0.2346
Echinococcus multilocularis	neuropeptide receptor A26	0.0466	0.5633	0.5633
Leishmania major	hypothetical protein, conserved	0.0025	0.0153	0.3314
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0027	0.0175	0.0295
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.01	0.1079	0.142
Loa Loa (eye worm)	intermediate filament protein	0.0027	0.0175	0.0295
Brugia malayi	hypothetical protein	0.0616	0.7492	1
Mycobacterium tuberculosis	Probable lipase LipD	0.0038	0.0313	0.0854
Echinococcus granulosus	dna polymerase kappa	0.0019	0.0073	0.0124
Onchocerca volvulus		0.0038	0.0313	0.069
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.0073	0.2346
Trypanosoma brucei	DNA polymerase eta, putative	0.0019	0.0073	0.2346
Echinococcus multilocularis	dna polymerase kappa	0.0019	0.0073	0.0073
Mycobacterium tuberculosis	Conserved protein	0.0038	0.0313	0.0854
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0073	0.2346
Brugia malayi	ImpB/MucB/SamB family protein	0.0019	0.0073	0.0074
Trichomonas vaginalis	penicillin-binding protein, putative	0.0038	0.0313	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0038	0.0313	1
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0019	0.0073	0.0124
Onchocerca volvulus		0.01	0.1079	0.4517
Onchocerca volvulus	Diphthamide biosynthesis protein 7 homolog	0.0188	0.2177	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.0025	0.0153	0.5
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0015	0.0018	0.003
Brugia malayi	ImpB/MucB/SamB family protein	0.0019	0.0073	0.0074
Echinococcus granulosus	neuropeptide s receptor	0.0466	0.5633	0.9503
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0019	0.0073	0.5
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0175	0.0295
Mycobacterium leprae	Probable lipase LipE	0.0038	0.0313	0.5
Trypanosoma brucei	PAB1-binding protein , putative	0.0025	0.0153	0.4883
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0073	0.2346
Schistosoma mansoni	lamin	0.0027	0.0175	0.0446
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0073	0.2346
Brugia malayi	Protein kinase domain containing protein	0.0202	0.2349	0.3119
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0038	0.0313	0.0854
Mycobacterium tuberculosis	Probable hydrolase	0.0038	0.0313	0.0854
Trichomonas vaginalis	penicillin-binding protein, putative	0.0038	0.0313	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.0398	0.0671
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0073	0.0124
Loa Loa (eye worm)	CAMK/CAMKL/CHK1 protein kinase	0.0202	0.2349	0.3963
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0073	0.2346
Echinococcus granulosus	lamin dm0	0.0027	0.0175	0.0295
Schistosoma mansoni	hypothetical protein	0.0167	0.1914	0.8088
Echinococcus granulosus	neuropeptide receptor A26	0.0466	0.5633	0.9503
Onchocerca volvulus		0.0038	0.0313	0.069

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (binding)	= 0.04 uM	Inhibition of CHK1 in human HT29 cells assessed as abrogation of camptothecin induced check point	ChEMBL.	22551018
EC50 (binding)	= 1.2 uM	Inhibition of CHK1 in human HT29 cells assessed as check point abrogation	ChEMBL.	22551018
IC50 (binding)	= 0.014 uM	Inhibition of human recombinant CHK1 expressed in insect cells using biotinylaminohexanoyl-KKVSRSGLYRSPMPENLNRPR as substrate after 2 hrs by scintillation proximity assay	ChEMBL.	22551018

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: CHEMBL2070703

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 1662012