TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 260.288 | Formula: C14H16N2O3
H donors: 3 H acceptors: 2 LogP: -0.7 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc2c(c1)c1C(C)CNC(c1[nH]2)C(=O)O
InChi: 1S/C14H16N2O3/c1-7-6-15-13(14(17)18)12-11(7)9-5-8(19-2)3-4-10(9)16-12/h3-5,7,13,15-16H,6H2,1-2H3,(H,17,18)
InChiKey: IGCZCYUOHYYYTG-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 japonicum	ko:K04443 mitogen-activated protein kinase-activated protein kinase 2, putative	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
Echinococcus multilocularis	MAP kinase activated protein kinase 2	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
Loa Loa (eye worm)	camk/mapkapk/mapkapk 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

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
Schistosoma mansoni	zinc finger protein	0.0011	0.0057	0.0029
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0027	0.0361	0.0361
Onchocerca volvulus		0.0176	0.3322	1
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0013	0.0083	0.0055
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0031	0.044	0.0413
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0016	0.0146	0.1202
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0146	0.0286
Leishmania major	4-coumarate:coa ligase-like protein	0.0016	0.0146	0.1322
Onchocerca volvulus		0.0031	0.044	0.1324
Loa Loa (eye worm)	PHD-finger family protein	0.0015	0.0136	0.0262
Trichomonas vaginalis	chromobox protein, putative	0.0031	0.0451	0.0687
Echinococcus multilocularis	methyl CpG binding domain protein 2	0.0013	0.0083	0.0083
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0022	0.0272	0.0244
Trichomonas vaginalis	set domain proteins, putative	0.0176	0.3322	1
Echinococcus multilocularis	chromobox protein 1	0.0052	0.0859	0.0859
Echinococcus multilocularis	zinc finger protein	0.0015	0.012	0.012
Trichomonas vaginalis	chromobox protein, putative	0.0052	0.0859	0.2008
Mycobacterium ulcerans	acyl-CoA synthetase	0.0016	0.0146	0.1202
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0034	0.0506	0.0506
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0067	0.0093
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0034	0.0506	0.1186
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0021	0.0256	0.0256
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0067	0.0093
Brugia malayi	Pre-SET motif family protein	0.0155	0.2899	0.698
Schistosoma mansoni	microtubule-associated protein tau	0.0513	1	1
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0045	0.0727	0.0727
Trypanosoma brucei	ISWI complex protein	0.0011	0.0057	0.5
Echinococcus granulosus	chromodomain helicase DNA binding protein 4	0.001	0.0028	0.0028
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0397	0.0897
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0016	0.0146	0.5
Brugia malayi	chromobox protein homolog 3	0.0029	0.0407	0.0948
Schistosoma mansoni	chromobox protein	0.0052	0.0859	0.0833
Schistosoma mansoni	serine/threonine protein kinase	0.0217	0.4145	0.4129
Loa Loa (eye worm)	heterochromatin protein 1	0.0052	0.0859	0.2017
Echinococcus granulosus	histone lysine methyltransferase setb	0.0035	0.0523	0.0523
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0034	0.0506	0.0506
Entamoeba histolytica	acyl-coA synthetase, putative	0.0016	0.0146	0.5
Mycobacterium ulcerans	acyl-CoA synthetase	0.0016	0.0146	0.1202
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0031	0.0451	0.1358
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0155	0.2899	0.6972
Echinococcus granulosus	MAP kinase activated protein kinase 2	0.0217	0.4145	0.4145
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0016	0.0146	0.137
Echinococcus granulosus	chromobox protein 1	0.0052	0.0859	0.0859
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0067	0.0093
Brugia malayi	AMP-binding enzyme family protein	0.0016	0.0146	0.0314
Schistosoma mansoni	aldehyde dehydrogenase	0.0045	0.0727	0.07
Brugia malayi	CHD4 protein	0.001	0.0028	0.0029
Schistosoma mansoni	hypothetical protein	0.0015	0.0136	0.0108
Echinococcus multilocularis	chromobox protein 1	0.0052	0.0859	0.0859
Brugia malayi	Pre-SET motif family protein	0.0022	0.0272	0.0619
Brugia malayi	Bromodomain containing protein	0.0028	0.0396	0.0921
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0035	0.0523	0.0496
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0034	0.0506	0.0506
Brugia malayi	AMP-binding enzyme family protein	0.0016	0.0146	0.0314
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0146	0.0286
Echinococcus multilocularis	MAP kinase activated protein kinase 2	0.0217	0.4145	0.4145
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0044	0.0712	0.0712
Trichomonas vaginalis	conserved hypothetical protein	0.0029	0.0407	0.0545
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0407	0.0921
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0017	0.0164	0.0164
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0016	0.0146	0.1202
Loa Loa (eye worm)	hypothetical protein	0.003	0.0432	0.0981
Brugia malayi	Heterochromatin protein 1	0.0052	0.0859	0.204
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0034	0.0506	0.0506
Brugia malayi	PHD-finger family protein	0.0019	0.0199	0.0443
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0016	0.0146	0.5
Echinococcus granulosus	chromobox protein 1	0.0052	0.0859	0.0859
Trichomonas vaginalis	chromobox protein, putative	0.0052	0.0859	0.2008
Schistosoma mansoni	aldehyde dehydrogenase	0.0045	0.0727	0.07
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0045	0.0727	1
Echinococcus multilocularis	microtubule associated protein 2	0.0513	1	1
Schistosoma mansoni	bromodomain containing protein	0.0047	0.0764	0.0738
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0013	0.0083	0.0055
Plasmodium falciparum	acyl-CoA synthetase	0.0012	0.0067	0.5
Plasmodium vivax	SET domain protein, putative	0.0022	0.0272	1
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0874	0.2055
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0017	0.0164	0.0136
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0045	0.0727	1
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0022	0.0272	0.0272
Echinococcus granulosus	fetal alzheimer antigen falz	0.0017	0.0164	0.0164
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0045	0.0727	1
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0016	0.0146	0.5
Schistosoma mansoni	chromobox protein	0.0052	0.0859	0.0833
Toxoplasma gondii	aldehyde dehydrogenase	0.0045	0.0727	1
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0067	0.0093
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0012	0.0067	0.5
Mycobacterium ulcerans	hypothetical protein	0.0016	0.0146	0.1202
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0016	0.0146	0.137
Mycobacterium ulcerans	acyl-CoA synthetase	0.0016	0.0146	0.1202
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0523	0.1202
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0067	0.0093
Loa Loa (eye worm)	hypothetical protein	0.0032	0.046	0.105
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0034	0.0506	0.0479
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0027	0.0361	0.0361
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0034	0.0506	0.1161
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0012	0.0067	0.019
Echinococcus granulosus	methyl CpG binding domain protein 2	0.0013	0.0083	0.0083
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0034	0.0506	0.0479
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0016	0.0146	0.1202
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0045	0.0727	0.0727
Schistosoma mansoni	hypothetical protein	0.0011	0.0057	0.0029
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0029	0.0407	0.1226
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0044	0.0712	0.0712
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0035	0.0523	0.0496
Echinococcus multilocularis	chromodomain helicase DNA binding protein 4	0.001	0.0028	0.0028
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0146	0.0286
Leishmania major	4-coumarate:coa ligase-like protein	0.0016	0.0146	0.1322
Trichomonas vaginalis	chromobox protein, putative	0.0031	0.0451	0.0687
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0034	0.0506	0.0479
Leishmania major	4-coumarate:coa ligase-like protein	0.0016	0.0146	0.1322
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0016	0.0146	0.1202
Trypanosoma cruzi	ISWI complex protein	0.0011	0.0057	0.5
Onchocerca volvulus		0.0023	0.0283	0.0852
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0045	0.0727	1
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0045	0.0727	1
Loa Loa (eye worm)	bromodomain containing protein	0.0013	0.0092	0.0156
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0035	0.0523	0.0523
Loa Loa (eye worm)	camk/mapkapk/mapkapk protein kinase	0.0217	0.4145	1
Brugia malayi	Bromodomain containing protein	0.0056	0.0937	0.223
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0283	0.0619
Brugia malayi	map kinase activated protein kinase protein 2	0.0217	0.4145	1
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0016	0.0146	0.5
Onchocerca volvulus		0.0016	0.0146	0.0439
Echinococcus granulosus	zinc finger protein	0.0015	0.012	0.012
Schistosoma mansoni	zinc finger protein	0.0015	0.012	0.0093
Trypanosoma cruzi	ISWI complex protein	0.0011	0.0057	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0029	0.0407	0.0545
Brugia malayi	AMP-binding enzyme family protein	0.0016	0.0146	0.0314

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 2.2 uM	Inhibition of MK2	ChEMBL.	17570666
IC50 (binding)	= 2.2 uM	Inhibition of MK2	ChEMBL.	17570666

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

No external resources registered for this compound

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 457514