TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 473.529 | Formula: C28H23N7O
H donors: 1 H acceptors: 4 LogP: 3.19 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: N#Cc1ccc(cc1)c1ccc(o1)c1nccn1c1ccc(cc1c1cncnc1)N1CCNCC1
InChi: 1S/C28H23N7O/c29-16-20-1-3-21(4-2-20)26-7-8-27(36-26)28-33-11-14-35(28)25-6-5-23(34-12-9-30-10-13-34)15-24(25)22-17-31-19-32-18-22/h1-8,11,14-15,17-19,30H,9-10,12-13H2
InChiKey: RBQJMWUFXRARTJ-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
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 mansoni	serine/threonine protein kinase	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
Schistosoma japonicum	ko:K04443 mitogen-activated protein kinase-activated protein kinase 2, putative	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)	Smad1	0.0008	0.0027	0.0167
Echinococcus granulosus	mothers against decapentaplegic 5	0.0008	0.0027	0.0011
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.002	0.0063
Trypanosoma brucei	thymidine kinase	0.0506	0.3105	1
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.002	0.0063
Trichomonas vaginalis	CAMK family protein kinase	0.0097	0.0577	0.1858
Echinococcus multilocularis	NADH ubiquinone oxidoreductase 42 kDa subunit	0.007	0.0413	0.0391
Echinococcus multilocularis	thymidine kinase	0.0315	0.1923	0.1904
Brugia malayi	Deoxynucleoside kinase family protein	0.007	0.0413	0.3096
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.002	0.0063
Schistosoma mansoni	cpg binding protein	0.003	0.0163	0.0839
Trichomonas vaginalis	conserved hypothetical protein	0.007	0.0413	0.1331
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.002	0.0063
Trichomonas vaginalis	CAMK family protein kinase	0.0097	0.0577	0.1858
Onchocerca volvulus	Serine\/threonine kinase homolog	0.0097	0.0577	1
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.002	0.0063
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0008	0.0027	0.0003
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.002	0.0063
Brugia malayi	MH2 domain containing protein	0.0008	0.0027	0.0167
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.0264	0.0869
Trichomonas vaginalis	CAMK family protein kinase	0.0097	0.0577	0.1858
Echinococcus granulosus	Smad4	0.0008	0.0027	0.0011
Loa Loa (eye worm)	MH2 domain-containing protein	0.0117	0.07	0.5271
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0007	0.002	0.0063
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0007	0.002	0.0063
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.002	0.0063
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0008	0.0027	0.0128
Echinococcus multilocularis	transfer RNA-Ile	0.0315	0.1923	0.1904
Loa Loa (eye worm)	CXXC zinc finger family protein	0.003	0.0163	0.1202
Echinococcus granulosus	cpg binding protein	0.0032	0.0174	0.0542
Trichomonas vaginalis	CAMK family protein kinase	0.0048	0.0276	0.0889
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0264	0.1365
Brugia malayi	MH2 domain containing protein	0.0117	0.07	0.5271
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0004	0.0004	0.001
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.002	0.0063
Leishmania major	thymidine kinase, putative	0.0506	0.3105	1
Loa Loa (eye worm)	MH1 domain-containing protein	0.0008	0.0027	0.0167
Trichomonas vaginalis	conserved hypothetical protein	0.007	0.0413	0.1331
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.002	0.0063
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.002	0.0063
Brugia malayi	MH1 domain containing protein	0.0008	0.0027	0.0167
Trichomonas vaginalis	CAMK family protein kinase	0.0097	0.0577	0.1858
Brugia malayi	serine/threonine-protein kinase plk-2	0.0097	0.0577	0.4335
Trichomonas vaginalis	thymidine kinase, putative	0.0506	0.3105	1
Echinococcus multilocularis	neuropeptide s receptor	0.0455	0.2793	0.2776
Echinococcus multilocularis	Smad4	0.0008	0.0027	0.0003
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0264	0.1365
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.0097	0.0577	0.4335
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.0264	0.0241
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0008	0.0027	0.0003
Brugia malayi	CXXC zinc finger family protein	0.003	0.0163	0.1202
Schistosoma mansoni	smad1 5 8 and	0.0008	0.0027	0.0128
Echinococcus multilocularis	geminin	0.0173	0.1047	0.1025
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.0264	0.0869
Entamoeba histolytica	serine/threonine protein kinase, putative	0.0097	0.0577	0.0608
Echinococcus granulosus	smad	0.0008	0.0027	0.0011
Schistosoma mansoni	Smad4	0.0008	0.0027	0.0128
Loa Loa (eye worm)	deoxynucleoside kinase	0.007	0.0413	0.3096
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0264	0.1365
Schistosoma mansoni	smad1 5 8 and	0.0008	0.0027	0.0128
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0008	0.0027	0.0011
Schistosoma mansoni	kinase	0.005	0.0284	0.1466
Trichomonas vaginalis	CAMK family protein kinase	0.0097	0.0577	0.1858
Entamoeba histolytica	thymidine kinase, putative	0.0506	0.3105	1
Trichomonas vaginalis	thymidine kinase, putative	0.0506	0.3105	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0046	0.0264	0.1967
Echinococcus multilocularis	cpg binding protein	0.0032	0.0174	0.0151
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0046	0.0264	0.1967
Trichomonas vaginalis	helicase, putative	0.0007	0.002	0.0063
Trichomonas vaginalis	CAMK family protein kinase	0.0097	0.0577	0.1858
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.002	0.0063
Brugia malayi	Smad1	0.0008	0.0027	0.0167
Echinococcus multilocularis	MAP kinase activated protein kinase 2	0.0218	0.1324	0.1304
Echinococcus granulosus	thymidine kinase	0.0315	0.1923	0.6858
Echinococcus granulosus	neuropeptide receptor A26	0.0455	0.2793	1
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0009	0.0035	0.0041
Brugia malayi	F/Y-rich N-terminus family protein	0.0009	0.0034	0.0224
Trichomonas vaginalis	CAMK family protein kinase	0.0048	0.0276	0.0889
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0057	0.0329	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.007	0.0413	0.1331
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.002	0.0063
Echinococcus granulosus	geminin	0.0173	0.1047	0.3693
Schistosoma mansoni	serine/threonine protein kinase	0.0097	0.0577	0.2992
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0007	0.0024	0.0112
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.002	0.0063
Echinococcus granulosus	neuropeptide s receptor	0.0455	0.2793	1
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.0097	0.0577	0.0555
Giardia lamblia	Kinase, PLK	0.0097	0.0577	0.0608
Echinococcus multilocularis	thymidine kinase	0.0315	0.1923	0.1904
Trichomonas vaginalis	thymidine kinase, putative	0.0506	0.3105	1
Trichomonas vaginalis	CAMK family protein kinase	0.0097	0.0577	0.1858
Brugia malayi	map kinase activated protein kinase protein 2	0.0218	0.1324	1
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0009	0.0035	0.0011
Schistosoma mansoni	hypothetical protein	0.0173	0.1047	0.5437
Echinococcus granulosus	thymidine kinase	0.0315	0.1923	0.6858
Loa Loa (eye worm)	histone methyltransferase	0.0009	0.0035	0.0229
Loa Loa (eye worm)	transcription factor SMAD2	0.0117	0.07	0.5271
Brugia malayi	MH2 domain containing protein	0.0008	0.0027	0.0167
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.002	0.0063
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.0264	0.0241
Echinococcus multilocularis	smad	0.0008	0.0027	0.0003
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.0097	0.0577	0.1997
Schistosoma mansoni	smad1 5 8 and	0.0008	0.0027	0.0128
Echinococcus granulosus	Thymidine kinase 2 mitochondrial	0.0315	0.1923	0.6858
Schistosoma mansoni	smad	0.0008	0.0027	0.0128
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0064	0.0372	0.1923
Giardia lamblia	Thymidine kinase	0.0506	0.3105	1
Schistosoma mansoni	thymidine kinase	0.0315	0.1923	1
Echinococcus granulosus	NADH ubiquinone oxidoreductase 42 kDa subunit	0.007	0.0413	0.1407
Trichomonas vaginalis	conserved hypothetical protein	0.007	0.0413	0.1331
Loa Loa (eye worm)	MH2 domain-containing protein	0.0008	0.0027	0.0167
Trypanosoma cruzi	thymidine kinase, putative	0.0506	0.3105	1
Schistosoma mansoni	cpg binding protein	0.0032	0.0174	0.0894
Brugia malayi	MH1 domain containing protein	0.0008	0.0027	0.0167
Trichomonas vaginalis	conserved hypothetical protein	0.007	0.0413	0.1331
Schistosoma mansoni	NADH-ubiquinone oxidoreductase	0.007	0.0413	0.214
Echinococcus granulosus	MAP kinase activated protein kinase 2	0.0218	0.1324	0.4697
Loa Loa (eye worm)	camk/mapkapk/mapkapk protein kinase	0.0218	0.1324	1
Echinococcus multilocularis	neuropeptide receptor A26	0.0455	0.2793	0.2776
Schistosoma mansoni	hypothetical protein	0.0173	0.1047	0.5437
Trypanosoma cruzi	thymidine kinase, putative	0.0506	0.3105	1
Schistosoma mansoni	cpg binding protein	0.0032	0.0174	0.0894
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.002	0.0063
Schistosoma mansoni	serine/threonine protein kinase	0.0218	0.1324	0.6884

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 43.5 nM	Inhibition of MK2 (unknown origin) incubated for 30 mins by MK2 IMAP assay	ChEMBL.	24913714

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: CHEMBL3314152

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 918656