TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 408.887 | Formula: C20H21ClN8
H donors: 2 H acceptors: 3 LogP: 4.08 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: N#C/N=C(/N1CCN(C[C@@H]1C)c1ncnc2c1c(C)c[nH]2)\Nc1cccc(c1)Cl
InChi: 1S/C20H21ClN8/c1-13-9-23-18-17(13)19(26-12-25-18)28-6-7-29(14(2)10-28)20(24-11-22)27-16-5-3-4-15(21)8-16/h3-5,8-9,12,14H,6-7,10H2,1-2H3,(H,24,27)(H,23,25,26)/t14-/m0/s1
InChiKey: XMIUKXIQHLXPBO-AWEZNQCLSA-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	LIM domain kinase 2	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	protein kinase	Get druggable targets OG5_131191	All targets in OG5_131191
Schistosoma mansoni	protein kinase	Get druggable targets OG5_131191	All targets in OG5_131191
Echinococcus multilocularis	dual specificity testis specific protein kinase	Get druggable targets OG5_131191	All targets in OG5_131191
Schistosoma japonicum	ko:K05743 LIM domain kinase 1, putative	Get druggable targets OG5_131191	All targets in OG5_131191
Echinococcus granulosus	dual specificity testis-specific protein kinase	Get druggable targets OG5_131191	All targets in OG5_131191

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 multilocularis	ecdysone induced protein 78C	0.0011	0.0059	0.0114
Brugia malayi	Intermediate filament tail domain containing protein	0.0028	0.0562	0.0562
Leishmania major	mitochondrial DNA polymerase beta	0.0323	0.8967	1
Schistosoma mansoni	thyroid hormone receptor	0.0011	0.0059	0.0059
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0011	0.0059	0.0059
Echinococcus granulosus	FTZ F1 alpha	0.0011	0.0059	0.0114
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0323	0.8967	1
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0011	0.0059	0.0114
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0011	0.0059	0.0059
Loa Loa (eye worm)	MH2 domain-containing protein	0.0125	0.3317	0.3317
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0011	0.0059	0.0114
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0059	0.0059
Brugia malayi	intermediate filament protein	0.0028	0.0562	0.0562
Schistosoma mansoni	RAR-like nuclear receptor	0.0011	0.0059	0.0059
Brugia malayi	steroid hormone receptor	0.0011	0.0059	0.0059
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0021	0.0358	0.0693
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0011	0.0059	0.0059
Mycobacterium ulcerans	hypothetical protein	0.017	0.4609	1
Schistosoma mansoni	protein kinase	0.0151	0.4048	0.4048
Brugia malayi	Nuclear hormone receptor-like 1	0.0011	0.0059	0.0059
Onchocerca volvulus		0.0034	0.074	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0051	0.1219	0.1219
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0051	0.1219	0.2357
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.0153	0.4116	0.4365
Brugia malayi	nuclear receptor NHR-88	0.0011	0.0059	0.0059
Schistosoma mansoni	lamin	0.0028	0.0562	0.0562
Schistosoma mansoni	intermediate filament proteins	0.0028	0.0562	0.0562
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0011	0.0059	0.0114
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0011	0.0059	0.0059
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0011	0.0059	0.0059
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0011	0.0059	0.0059
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0055	0.1336	0.1135
Toxoplasma gondii	hypothetical protein	0.0052	0.1243	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0011	0.0059	0.0059
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0011	0.0059	0.0059
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0059	0.0059
Brugia malayi	nuclear hormone receptor	0.0011	0.0059	0.0059
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.0323	0.8967	1
Schistosoma mansoni	ap endonuclease	0.0021	0.0358	0.0358
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0011	0.0059	0.0114
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0059	0.0059
Echinococcus granulosus	cytoplasmic intermediate filament protein	0.0014	0.0146	0.0281
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0011	0.0059	0.0114
Brugia malayi	MH2 domain containing protein	0.0125	0.3317	0.3317
Echinococcus multilocularis	cytoplasmic intermediate filament protein	0.0014	0.0146	0.0281
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0021	0.0358	0.5
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0011	0.0059	0.0059
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0021	0.0358	0.5
Schistosoma mansoni	protein kinase	0.0151	0.4048	0.4048
Mycobacterium tuberculosis	Conserved hypothetical protein	0.017	0.4609	1
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0547	0.0547
Trichomonas vaginalis	ap endonuclease, putative	0.0021	0.0358	0.5
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0011	0.0059	0.0114
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0045	0.1052	0.0806
Trichomonas vaginalis	ap endonuclease, putative	0.0021	0.0358	0.5
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0011	0.0059	0.0059
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0011	0.0059	0.0059
Schistosoma mansoni	retinoic acid receptor RXR	0.0011	0.0059	0.0059
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0011	0.0059	0.0059
Schistosoma mansoni	lamin	0.0028	0.0562	0.0562
Echinococcus multilocularis	lamin	0.0028	0.0562	0.1086
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0011	0.0059	0.0114
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0153	0.4116	0.4365
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0011	0.0059	0.0059
Schistosoma mansoni	hypothetical protein	0.019	0.5171	0.5171
Brugia malayi	ecdysteroid receptor	0.0011	0.0059	0.0059
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0051	0.1219	0.2357
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0021	0.0358	0.0693
Trypanosoma brucei	DNA polymerase beta thumb, putative	0.0045	0.1052	0.0806
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0131	0.0131
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0011	0.0059	0.0059
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0059	0.0059
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0059	0.0059
Echinococcus multilocularis	geminin	0.019	0.5171	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0011	0.0059	0.0059
Echinococcus granulosus	intermediate filament protein	0.0028	0.0562	0.1086
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0011	0.0059	0.0114
Schistosoma mansoni	protein phosphatase 1 inhibitor potentiated by protein kinase C	0.0034	0.074	0.074
Brugia malayi	Steroid receptor seven-up type 2	0.0011	0.0059	0.0059
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0011	0.0059	0.0059
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0011	0.0059	0.0059
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0059	0.0059
Echinococcus granulosus	lamin dm0	0.0028	0.0562	0.1086
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0059	0.0059
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0011	0.0059	0.0059
Echinococcus granulosus	dual specificity testis-specific protein kinase	0.0151	0.4048	0.7828
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0011	0.0059	0.0059
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0045	0.1052	0.0806
Loa Loa (eye worm)	steroid hormone receptor	0.0011	0.0059	0.0059
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0011	0.0059	0.0059
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0131	0.0131
Onchocerca volvulus		0.0028	0.0562	0.7379
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0011	0.0059	0.0114
Loa Loa (eye worm)	transcription factor SMAD2	0.0125	0.3317	0.3317
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0011	0.0059	0.0114
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0021	0.0358	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0051	0.1219	0.1219
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0011	0.0059	0.0059
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0011	0.0059	0.0059
Echinococcus granulosus	PKC activated phosphatase 1 inhibitor	0.0034	0.074	0.1431
Echinococcus granulosus	geminin	0.019	0.5171	1
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0028	0.0562	0.0562
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0051	0.1219	0.1219
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0051	0.1219	0.2357
Schistosoma mansoni	ap endonuclease	0.0021	0.0358	0.0358
Schistosoma mansoni	coup transcription factor	0.0011	0.0059	0.0059
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0045	0.1052	0.0806
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0015	0.0188	0.0188
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0011	0.0059	0.0114
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0051	0.1219	0.1219
Echinococcus multilocularis	PKC activated phosphatase 1 inhibitor	0.0034	0.074	0.1431
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0021	0.0358	0.5
Schistosoma mansoni	hypothetical protein	0.019	0.5171	0.5171
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0323	0.8967	1
Brugia malayi	cytoplasmic intermediate filament protein	0.0015	0.0188	0.0188
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0146	0.0146
Brugia malayi	exodeoxyribonuclease III family protein	0.0021	0.0358	0.0358
Echinococcus granulosus	lamin	0.0028	0.0562	0.1086
Echinococcus multilocularis	lamin dm0	0.0028	0.0562	0.1086
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0021	0.0358	0.0358
Onchocerca volvulus		0.0028	0.0562	0.7379
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0011	0.0059	0.0114
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0011	0.0059	0.0059
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.0153	0.4116	0.4365
Loa Loa (eye worm)	hypothetical protein	0.0034	0.074	0.074
Echinococcus multilocularis	FTZ F1 alpha	0.0011	0.0059	0.0114
Echinococcus multilocularis	musashi	0.0028	0.0562	0.1086
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0021	0.0358	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0011	0.0059	0.0059
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0051	0.1219	0.1219
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0011	0.0059	0.0059
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0021	0.0358	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0011	0.0059	0.0059
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0011	0.0059	0.0114
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0051	0.1219	0.2357
Brugia malayi	photoreceptor-specific nuclear receptor	0.0011	0.0059	0.0059
Brugia malayi	hypothetical protein	0.0034	0.074	0.074
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0011	0.0059	0.0059
Echinococcus granulosus	ecdysone induced protein 78C	0.0011	0.0059	0.0114
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0562	0.0562
Schistosoma mansoni	nuclear hormone receptor	0.0011	0.0059	0.0059
Echinococcus multilocularis	dual specificity testis specific protein kinase	0.0151	0.4048	0.7828
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0059	0.0059
Loa Loa (eye worm)	intermediate filament protein	0.0028	0.0562	0.0562
Schistosoma mansoni	thyroid hormone receptor	0.0011	0.0059	0.0059
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0011	0.0059	0.0114

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 1.6 nM	Inhibition of human recombinant LIMK2 expressed in baculovirus-Sf9 system by scintillation counting	ChEMBL.	19831390

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: CHEMBL570832

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 1178730