TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 328.22 | Formula: C12H11Cl2N5S
H donors: 3 H acceptors: 2 LogP: 2.71 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: S=C(Nc1cccc(c1)Cl)NCc1nc(Cl)cnc1N
InChi: 1S/C12H11Cl2N5S/c13-7-2-1-3-8(4-7)18-12(20)17-5-9-11(15)16-6-10(14)19-9/h1-4,6H,5H2,(H2,15,16)(H2,17,18,20)
InChiKey: SJNVJQNNXYYLDQ-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	mitogen-activated protein kinase-activated protein kinase 2	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_131483	All targets in OG5_131483
Echinococcus multilocularis	MAP kinase activated protein kinase 2	Get druggable targets OG5_131483	All targets in OG5_131483
Loa Loa (eye worm)	camk/mapkapk/mapkapk protein kinase	Get druggable targets OG5_131483	All targets in OG5_131483
Schistosoma japonicum	ko:K04443 mitogen-activated protein kinase-activated protein kinase 2, putative	Get druggable targets OG5_131483	All targets in OG5_131483
Brugia malayi	map kinase activated protein kinase protein 2	Get druggable targets OG5_131483	All targets in OG5_131483
Echinococcus granulosus	MAP kinase activated protein kinase 2	Get druggable targets OG5_131483	All targets in OG5_131483

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Trypanosoma brucei	mitogen-activated protein kinase 5	mitogen-activated protein kinase-activated protein kinase 2	370 aa	303 aa	26.4 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0005	0.0005
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0031	0.0238	0.0755
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0031	0.0238	0.0238
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0223	0.325	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0293	0.5
Brugia malayi	Steroid receptor seven-up type 2	0.0031	0.0238	0.0238
Echinococcus granulosus	Ankyrin	0.0016	0.0002	0.0007
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0293	0.5
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0224	0.0224
Schistosoma mansoni	RAR-like nuclear receptor	0.0031	0.0238	0.0755
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0031	0.0238	0.0238
Brugia malayi	Nuclear hormone receptor-like 1	0.0017	0.0005	0.0005
Onchocerca volvulus		0.0031	0.0224	0.2442
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0005	0.0005
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0031	0.0238	0.0755
Leishmania major	hypothetical protein, conserved	0.0035	0.0293	0.5
Echinococcus multilocularis	jun protein	0.0095	0.1236	0.3916
Brugia malayi	nuclear hormone receptor	0.0031	0.0238	0.0238
Onchocerca volvulus		0.0035	0.0293	0.3204
Schistosoma mansoni	nuclear hormone receptor	0.0031	0.0238	0.0755
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0031	0.0238	0.0238
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0031	0.0238	0.0755
Brugia malayi	intermediate filament protein	0.0031	0.0224	0.0224
Schistosoma mansoni	retinoic acid receptor RXR	0.0031	0.0238	0.0755
Echinococcus multilocularis	ecdysone induced protein 78C	0.0031	0.0238	0.0755
Schistosoma mansoni	intermediate filament proteins	0.0031	0.0224	0.0708
Brugia malayi	Nuclear hormone receptor-like 1	0.0017	0.0005	0.0005
Echinococcus granulosus	Basic leucine zipper bZIP transcription factor	0.0095	0.1236	0.3916
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0293	0.5
Schistosoma mansoni	ankyrin 23/unc44	0.0016	0.0000000148	0.000000046906
Entamoeba histolytica	hypothetical protein	0.0041	0.0384	0.5
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0035	0.0293	0.093
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0031	0.0238	0.0755
Trypanosoma brucei	hypothetical protein, conserved	0.0035	0.0293	0.5
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0238	0.0238
Mycobacterium leprae	Probable lipase LipE	0.0035	0.0293	0.5
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0031	0.0238	0.0238
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0017	0.0005	0.0017
Echinococcus granulosus	lamin	0.0031	0.0224	0.0708
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0031	0.0238	0.0755
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0002	0.0002
Loa Loa (eye worm)	hypothetical protein	0.0092	0.1195	0.1195
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription factor	0.0095	0.1236	0.3916
Echinococcus multilocularis	FTZ F1 alpha	0.0031	0.0238	0.0755
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0238	0.0238
Brugia malayi	bZIP transcription factor family protein	0.0095	0.1236	0.1236
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0031	0.0238	0.0238
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0031	0.0238	0.0755
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0005	0.0005
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0031	0.0238	0.0238
Brugia malayi	hypothetical protein	0.0075	0.0916	0.0916
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0031	0.0238	0.0238
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0293	0.093
Echinococcus granulosus	beta LACTamase domain containing family member	0.0035	0.0293	0.093
Schistosoma mansoni	transcription factor LCR-F1	0.0041	0.0384	0.1215
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0238	0.0238
Schistosoma mansoni	thyroid hormone receptor	0.0031	0.0238	0.0755
Brugia malayi	nuclear receptor RXR	0.0017	0.0005	0.0005
Brugia malayi	photoreceptor-specific nuclear receptor	0.0031	0.0238	0.0238
Schistosoma mansoni	hypothetical protein	0.0041	0.0384	0.1215
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0031	0.0238	0.0755
Trichomonas vaginalis	esterase, putative	0.0035	0.0293	0.5
Echinococcus multilocularis	nuclear factor of activated T cells 5	0.0083	0.1052	0.3335
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0031	0.0238	0.0238
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0017	0.0005	0.0017
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0293	0.5
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0005	0.0005
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0293	0.0293
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0293	0.0293
Onchocerca volvulus		0.0035	0.0293	0.3204
Echinococcus multilocularis	ankyrin repeat and death domain containing protein	0.0016	0.0000000148	0.000000046906
Plasmodium vivax	hypothetical protein, conserved	0.0035	0.0293	0.5
Echinococcus granulosus	jun protein	0.0095	0.1236	0.3916
Onchocerca volvulus		0.0075	0.0916	1
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0031	0.0238	0.2602
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0016	0.0001	0.0001
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0031	0.0238	0.0238
Echinococcus multilocularis	lamin dm0	0.0031	0.0224	0.0708
Echinococcus multilocularis	musashi	0.0031	0.0224	0.0708
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0293	0.5
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0035	0.0293	0.0293
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0293	0.093
Loa Loa (eye worm)	beta-lactamase	0.0035	0.0293	0.0293
Echinococcus granulosus	FTZ F1 alpha	0.0031	0.0238	0.0755
Schistosoma mansoni	hypothetical protein	0.0077	0.0956	0.3031
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0031	0.0238	0.0755
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0031	0.0238	0.0238
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0031	0.0238	0.0238
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0005	0.0005
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0031	0.0238	0.0755
Brugia malayi	nuclear receptor NHR-88	0.0031	0.0238	0.0238
Loa Loa (eye worm)	hypothetical protein	0.0654	1	1
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0031	0.0238	0.0755
Brugia malayi	Death domain containing protein	0.0016	0.0000000148	0.0000000148
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0293	0.0293
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0031	0.0238	0.0238
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0293	0.0293
Brugia malayi	ecdysteroid receptor	0.0031	0.0238	0.0238
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0017	0.0005	0.0005
Entamoeba histolytica	hypothetical protein	0.0041	0.0384	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0031	0.0238	0.0238
Loa Loa (eye worm)	camk/mapkapk/mapkapk protein kinase	0.0217	0.3155	0.3155
Mycobacterium leprae	conserved hypothetical protein	0.0035	0.0293	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0031	0.0238	0.0238
Onchocerca volvulus		0.0035	0.0293	0.3204
Onchocerca volvulus	Bile acid receptor homolog	0.0031	0.0238	0.2602
Mycobacterium ulcerans	hypothetical protein	0.0035	0.0293	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0031	0.0238	0.0238
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0238	0.0238
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0041	0.0384	0.1215
Echinococcus granulosus	nuclear factor of activated T cells 5	0.0083	0.1052	0.3335
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0031	0.0238	0.0238
Echinococcus granulosus	ankyrin repeat and death domain containing protein	0.0016	0.0000000148	0.000000046906
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0031	0.0224	0.0224
Schistosoma mansoni	retinoblastoma-binding protein 4 (rbbp4)	0.0016	0.0002	0.0007
Entamoeba histolytica	hypothetical protein	0.0041	0.0384	0.5
Brugia malayi	cytoplasmic intermediate filament protein	0.0016	0.0001	0.0001
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0238	0.0238
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0031	0.0238	0.0755
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0031	0.0238	0.0755
Onchocerca volvulus		0.0031	0.0238	0.2602
Loa Loa (eye worm)	hypothetical protein	0.003	0.0215	0.0215
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0031	0.0238	0.0755
Mycobacterium ulcerans	esterase/lipase LipP	0.0035	0.0293	0.5
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0031	0.0238	0.0755
Echinococcus granulosus	lamin dm0	0.0031	0.0224	0.0708
Schistosoma mansoni	hypothetical protein	0.0059	0.0663	0.2101
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0035	0.0293	0.5
Echinococcus multilocularis	Ankyrin	0.0016	0.0002	0.0007
Brugia malayi	Intermediate filament tail domain containing protein	0.0031	0.0224	0.0224
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0031	0.0238	0.0755
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0031	0.0238	0.0755
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0293	0.0293
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0017	0.0005	0.0017
Entamoeba histolytica	hypothetical protein	0.0041	0.0384	0.5
Trichomonas vaginalis	penicillin-binding protein, putative	0.0035	0.0293	0.5
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0238	0.0238
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0017	0.0005	0.0017
Echinococcus granulosus	intermediate filament protein	0.0031	0.0224	0.0708
Onchocerca volvulus	Protein ultraspiracle homolog	0.0031	0.0238	0.2602
Brugia malayi	beta-lactamase family protein	0.0035	0.0293	0.0293
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0031	0.0238	0.0238
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0031	0.0238	0.0755
Schistosoma mansoni	serine/threonine protein kinase	0.0217	0.3155	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0031	0.0238	0.0238
Schistosoma mansoni	lamin	0.0031	0.0224	0.0708
Schistosoma mansoni	jun-related protein	0.0077	0.0956	0.3031
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0031	0.0238	0.0238
Brugia malayi	beta-lactamase	0.0035	0.0293	0.0293
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0031	0.0238	0.0755
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0031	0.0238	0.0755
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0031	0.0238	0.0238
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0041	0.0384	0.1215
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0293	0.0293
Brugia malayi	hypothetical protein	0.0017	0.0005	0.0005
Echinococcus multilocularis	lamin	0.0031	0.0224	0.0708
Loa Loa (eye worm)	steroid hormone receptor	0.0031	0.0238	0.0238
Brugia malayi	Uncoordinated protein 44	0.0016	0.0000000148	0.0000000148
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0238	0.0238
Brugia malayi	map kinase activated protein kinase protein 2	0.0217	0.3155	0.3155
Schistosoma mansoni	coup transcription factor	0.0031	0.0238	0.0755
Brugia malayi	hypothetical protein	0.0017	0.0005	0.0005
Mycobacterium ulcerans	beta-lactamase	0.0035	0.0293	0.5
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0031	0.0238	0.0755
Brugia malayi	hypothetical protein	0.0041	0.0384	0.0384
Onchocerca volvulus		0.0031	0.0224	0.2442
Brugia malayi	Protein kinase domain containing protein	0.0017	0.0009	0.0009
Schistosoma mansoni	lamin	0.0031	0.0224	0.0708
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0238	0.0238
Trichomonas vaginalis	penicillin-binding protein, putative	0.0035	0.0293	0.5
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0031	0.0238	0.0238
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0031	0.0238	0.0755
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0035	0.0293	0.0293
Mycobacterium ulcerans	lipase LipD	0.0035	0.0293	0.5
Brugia malayi	beta-lactamase family protein	0.0035	0.0293	0.0293
Brugia malayi	steroid hormone receptor	0.0031	0.0238	0.0238
Echinococcus granulosus	ecdysone induced protein 78C	0.0031	0.0238	0.0755
Echinococcus multilocularis	MAP kinase activated protein kinase 2	0.0217	0.3155	1
Toxoplasma gondii	ABC1 family protein	0.0035	0.0293	0.5
Schistosoma mansoni	thyroid hormone receptor	0.0031	0.0238	0.0755
Echinococcus granulosus	MAP kinase activated protein kinase 2	0.0217	0.3155	1
Loa Loa (eye worm)	intermediate filament protein	0.0031	0.0224	0.0224

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 11.3 uM	Inhibition of MK2 using biotin-LCAYSRALSRQLSSGVSEIRH substrate	ChEMBL.	19423344

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: CHEMBL1783678

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 1524168