TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 404.505 | Formula: C24H28N4O2
H donors: 1 H acceptors: 2 LogP: 3.56 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CCOC(=O)c1n(C)c(c(c1c1ccc(cc1)C)c1ccncc1)N1CCNCC1
InChi: 1S/C24H28N4O2/c1-4-30-24(29)22-20(18-7-5-17(2)6-8-18)21(19-9-11-25-12-10-19)23(27(22)3)28-15-13-26-14-16-28/h5-12,26H,4,13-16H2,1-3H3
InChiKey: HBRIJLMLCCBQLO-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 13	Starlite/ChEMBL	References
Homo sapiens	mitogen-activated protein kinase 12		References
Homo sapiens	mitogen-activated protein kinase 11		References
Homo sapiens	mitogen-activated protein kinase 14		References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Trypanosoma brucei gambiense	mitogen-activated protein kinase 3, putative	Get druggable targets OG5_128610	All targets in OG5_128610
Trypanosoma brucei	mitogen-activated protein kinase 3, putative	Get druggable targets OG5_128610	All targets in OG5_128610
Loa Loa (eye worm)	CMGC/MAPK/P38 protein kinase	Get druggable targets OG5_128610	All targets in OG5_128610
Leishmania donovani	mitogen-activated protein kinase 3, putative	Get druggable targets OG5_128610	All targets in OG5_128610
Candida albicans	MAP kinase involved in osmoregulation	Get druggable targets OG5_128610	All targets in OG5_128610
Echinococcus multilocularis	mitogen activated protein kinase 14	Get druggable targets OG5_128610	All targets in OG5_128610
Trypanosoma congolense	mitogen-activated protein kinase 3, putative	Get druggable targets OG5_128610	All targets in OG5_128610
Trypanosoma cruzi	mitogen-activated protein kinase 3, putative	Get druggable targets OG5_128610	All targets in OG5_128610
Brugia malayi	P38 map kinase family protein 2	Get druggable targets OG5_128610	All targets in OG5_128610
Leishmania infantum	mitogen-activated protein kinase 3, putative,map kinase 3, putative	Get druggable targets OG5_128610	All targets in OG5_128610
Schistosoma japonicum	ko:K04441 p38 MAP kinase, putative	Get druggable targets OG5_128610	All targets in OG5_128610
Echinococcus granulosus	mitogen activated protein kinase 11	Get druggable targets OG5_128610	All targets in OG5_128610
Echinococcus multilocularis	mitogen activated protein kinase 11	Get druggable targets OG5_128610	All targets in OG5_128610
Candida albicans	MAP kinase involved in osmoregulation	Get druggable targets OG5_128610	All targets in OG5_128610
Leishmania mexicana	mitogen-activated protein kinase 3, putative,map kinase 3, putative	Get druggable targets OG5_128610	All targets in OG5_128610
Echinococcus multilocularis	mitogen activated protein kinase 11	Get druggable targets OG5_128610	All targets in OG5_128610
Echinococcus granulosus	mitogen activated protein kinase 14	Get druggable targets OG5_128610	All targets in OG5_128610
Trypanosoma cruzi	mitogen-activated protein kinase 3, putative	Get druggable targets OG5_128610	All targets in OG5_128610
Leishmania braziliensis	mitogen-activated protein kinase 3, putative,map kinase 3, putative	Get druggable targets OG5_128610	All targets in OG5_128610
Echinococcus multilocularis	mitogen activated protein kinase 14	Get druggable targets OG5_128610	All targets in OG5_128610
Leishmania major	mitogen-activated protein kinase 3, putative,map kinase 3, putative	Get druggable targets OG5_128610	All targets in OG5_128610

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 13	365 aa	366 aa	30.1 %
Trypanosoma brucei	mitogen-activated protein kinase 5	mitogen-activated protein kinase 12	357 aa	362 aa	30.1 %
Trypanosoma brucei	mitogen-activated protein kinase 5	mitogen-activated protein kinase 11	364 aa	361 aa	33.0 %
Trypanosoma brucei	mitogen-activated protein kinase 5	mitogen-activated protein kinase 14	360 aa	336 aa	33.3 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0148	0.2625	1
Plasmodium vivax	vivapain-2	0.007	0.0768	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0048	0.0244	0.093
Trypanosoma cruzi	cysteine peptidase, putative	0.007	0.0768	0.0768
Brugia malayi	Cathepsin L-like precursor	0.007	0.0768	0.0768
Toxoplasma gondii	cathepsin CPL	0.007	0.0768	1
Brugia malayi	Cathepsin L-like precursor	0.007	0.0768	0.0768
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.007	0.0768	0.0768
Echinococcus multilocularis	cathepsin b	0.0148	0.2625	0.2625
Leishmania major	cathepsin L-like protease	0.007	0.0768	0.0332
Echinococcus multilocularis	cathepsin b	0.0148	0.2625	0.2625
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.007	0.0768	0.0768
Onchocerca volvulus		0.007	0.0768	1
Giardia lamblia	Cathepsin B precursor	0.0057	0.045	0.5
Leishmania major	cathepsin L-like protease	0.007	0.0768	0.0332
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.007	0.0768	1
Onchocerca volvulus		0.007	0.0768	1
Leishmania major	cathepsin L-like protease	0.007	0.0768	0.0332
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.007	0.0768	0.0768
Echinococcus granulosus	cathepsin l cysteine peptidase	0.007	0.0768	0.0768
Loa Loa (eye worm)	fibroinase	0.007	0.0768	0.0536
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.007	0.0768	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.007	0.0768	1
Echinococcus multilocularis	mitogen activated protein kinase 14	0.0457	1	1
Brugia malayi	cathepsin L-like precursor	0.0048	0.0244	0.0244
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.007	0.0768	0.0536
Brugia malayi	cathepsin B-like cysteine proteinase	0.0148	0.2625	0.2625
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.007	0.0768	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.007	0.0768	0.0768
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.007	0.0768	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0048	0.0244	0.3182
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.007	0.0768	0.0768
Loa Loa (eye worm)	CMGC/MAPK/P38 protein kinase	0.0457	1	1
Onchocerca volvulus	Cathepsin L homolog	0.007	0.0768	1
Brugia malayi	Cathepsin L-like precursor	0.007	0.0768	0.0768
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.007	0.0768	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.007	0.0768	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.007	0.0768	1
Trypanosoma cruzi	mitogen-activated protein kinase 3, putative	0.0457	1	1
Echinococcus multilocularis	mitogen activated protein kinase 14	0.0457	1	1
Schistosoma mansoni	cathepsin F (C01 family)	0.007	0.0768	0.2924
Echinococcus multilocularis	mitogen activated protein kinase 11	0.0457	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.007	0.0768	1
Echinococcus granulosus	cathepsin l1	0.0048	0.0244	0.0244
Trypanosoma cruzi	mitogen-activated protein kinase 3, putative	0.0457	1	1
Giardia lamblia	Cathepsin B precursor	0.0057	0.045	0.5
Entamoeba histolytica	cysteine proteinase, putative	0.007	0.0768	1
Echinococcus granulosus	cathepsin b	0.0148	0.2625	0.2625
Loa Loa (eye worm)	cysteine protease	0.007	0.0768	0.0536
Onchocerca volvulus	Cathepsin F homolog	0.007	0.0768	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.007	0.0768	0.0768
Trypanosoma cruzi	cysteine peptidase, putative	0.007	0.0768	0.0768
Trypanosoma brucei	mitogen-activated protein kinase 3, putative	0.0457	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.007	0.0768	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.007	0.0768	0.0768
Onchocerca volvulus		0.007	0.0768	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.007	0.0768	0.0768
Brugia malayi	Cathepsin L-like precursor	0.007	0.0768	0.0768
Onchocerca volvulus		0.007	0.0768	1
Loa Loa (eye worm)	hypothetical protein	0.007	0.0768	0.0536
Plasmodium vivax	vivapain-2	0.007	0.0768	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.007	0.0768	0.0768
Brugia malayi	Papain family cysteine protease containing protein	0.007	0.0768	0.0768
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.007	0.0768	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0148	0.2625	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.007	0.0768	1
Onchocerca volvulus	Cathepsin L homolog	0.007	0.0768	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.007	0.0768	1
Leishmania major	cathepsin L-like protease	0.007	0.0768	0.0332
Trypanosoma cruzi	cysteine peptidase, putative	0.007	0.0768	0.0768
Echinococcus granulosus	cathepsin l1	0.007	0.0768	0.0768
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0048	0.0244	0.0244
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.007	0.0768	0.0536
Brugia malayi	Cathepsin L-like precursor	0.007	0.0768	0.0768
Leishmania major	cathepsin L-like protease	0.007	0.0768	0.0332
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.007	0.0768	1
Echinococcus multilocularis	cysteine protease	0.007	0.0768	0.0768
Trypanosoma cruzi	cysteine peptidase, putative	0.007	0.0768	0.0768
Schistosoma mansoni	cathepsin F (C01 family)	0.007	0.0768	0.2924
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.007	0.0768	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0057	0.045	0.045
Loa Loa (eye worm)	cathepsin B	0.0057	0.045	0.0211
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.007	0.0768	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.007	0.0768	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.007	0.0768	0.0768
Entamoeba histolytica	cysteine proteinase, putative	0.0048	0.0244	0.3182
Echinococcus granulosus	cathepsin L cysteine proteinase	0.007	0.0768	0.0768
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.007	0.0768	1
Echinococcus multilocularis	cysteine protease	0.007	0.0768	0.0768
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0048	0.0244	0.3182
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0048	0.0244	0.0244
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0148	0.2625	0.2625
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.007	0.0768	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.007	0.0768	1
Onchocerca volvulus		0.007	0.0768	1
Onchocerca volvulus		0.007	0.0768	1
Entamoeba histolytica	cysteine protease, putative	0.007	0.0768	1
Loa Loa (eye worm)	ctsf protein	0.007	0.0768	0.0536
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.007	0.0768	1
Leishmania major	cysteine peptidase A (CPA)	0.007	0.0768	0.0332
Loa Loa (eye worm)	hypothetical protein	0.0148	0.2625	0.244
Onchocerca volvulus		0.007	0.0768	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0057	0.045	0.5868
Giardia lamblia	Cathepsin B precursor	0.0057	0.045	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.007	0.0768	1
Brugia malayi	Cathepsin L-like precursor	0.0048	0.0244	0.0244
Leishmania major	cathepsin L-like protease	0.007	0.0768	0.0332
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.007	0.0768	0.0768
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.007	0.0768	1
Entamoeba histolytica	cysteine proteinase, putative	0.007	0.0768	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0148	0.2625	1
Echinococcus granulosus	mitogen activated protein kinase 14	0.0457	1	1
Leishmania major	mitogen-activated protein kinase 3, putative,map kinase 3, putative	0.0457	1	1
Echinococcus granulosus	mitogen activated protein kinase 11	0.0457	1	1
Leishmania major	cathepsin L-like protease	0.007	0.0768	0.0332
Trypanosoma cruzi	cruzipain precursor, putative	0.007	0.0768	0.0768
Echinococcus multilocularis	mitogen activated protein kinase 11	0.0457	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.007	0.0768	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0148	0.2625	1
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0057	0.045	0.045
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.007	0.0768	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.007	0.0768	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.007	0.0768	0.0768
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.007	0.0768	1
Brugia malayi	Cathepsin L-like precursor	0.007	0.0768	0.0768
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.007	0.0768	0.0768
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.007	0.0768	0.0768
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0057	0.045	0.1716
Echinococcus granulosus	cathepsin b	0.0148	0.2625	0.2625
Echinococcus multilocularis	cathepsin L cysteine protease	0.007	0.0768	0.0768
Leishmania major	cathepsin L-like protease	0.007	0.0768	0.0332
Brugia malayi	Cathepsin L-like precursor	0.0048	0.0244	0.0244
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.007	0.0768	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 60 nM	Inhibition of TNF production in human PBMC	ChEMBL.	16971122
IC50 (functional)	= 60 nM	Inhibition of TNF production in human PBMC	ChEMBL.	16971122
IC50 (binding)	= 3939 nM	Inhibition of p38 kinase	ChEMBL.	16971122
IC50 (binding)	= 3939 nM	Inhibition of p38 kinase	ChEMBL.	16971122
Inhibition (functional)	= 79 %	Inhibition of TNF production in mouse at 10 mg/kg	ChEMBL.	16971122
Inhibition (functional)	= 79 %	Inhibition of TNF production in mouse at 10 mg/kg	ChEMBL.	16971122

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	16971122

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: CHEMBL441869

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 414787