TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 535.613 | Formula: C28H34FN7O3
H donors: 2 H acceptors: 4 LogP: 1.95 Rotable bonds: 8
Rule of 5 violations (Lipinski): 2
SMILES: CN1CCN(CC1)C(=O)[C@]1(C)CO[C@H](OC1)c1[nH]c(c(n1)c1ccc(cc1)F)c1ccnc(n1)NCC1CC1
InChi: 1S/C28H34FN7O3/c1-28(26(37)36-13-11-35(2)12-14-36)16-38-25(39-17-28)24-33-22(19-5-7-20(29)8-6-19)23(34-24)21-9-10-30-27(32-21)31-15-18-3-4-18/h5-10,18,25H,3-4,11-17H2,1-2H3,(H,33,34)(H,30,31,32)/t25-,28-
InChiKey: LHVMOVISOAUTPX-FCMXBYMOSA-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 11		References
Homo sapiens	mitogen-activated protein kinase 12		References
Mus musculus	mitogen-activated protein kinase 13	Starlite/ChEMBL	References
Mus musculus	mitogen-activated protein kinase 14		References
Mus musculus	mitogen-activated protein kinase 12	Starlite/ChEMBL	References
Homo sapiens	mitogen-activated protein kinase 14		References
Mus musculus	mitogen-activated protein kinase 11		References
Homo sapiens	mitogen-activated protein kinase 13	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Trypanosoma congolense	mitogen-activated protein kinase 3, putative	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
Trypanosoma cruzi	mitogen-activated protein kinase 3, putative	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
Brugia malayi	P38 map kinase family protein 2	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
Trypanosoma brucei gambiense	mitogen-activated protein 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
Echinococcus granulosus	mitogen activated protein kinase 11	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
Trypanosoma brucei	mitogen-activated protein 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
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
Candida albicans	MAP kinase involved in osmoregulation	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
Echinococcus multilocularis	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 granulosus	mitogen activated protein kinase 14	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	366 aa	371 aa	31.0 %
Trypanosoma brucei	mitogen-activated protein kinase 5	mitogen-activated protein kinase 11	364 aa	361 aa	33.2 %
Trypanosoma brucei	mitogen-activated protein kinase 5	mitogen-activated protein kinase 14	360 aa	336 aa	33.3 %
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 14	360 aa	336 aa	33.3 %
Trypanosoma brucei	mitogen-activated protein kinase 5	mitogen-activated protein kinase 12	367 aa	363 aa	32.0 %
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 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Toxoplasma gondii	3-oxo-5-alpha-steroid 4-dehydrogenase	0.0198	0.0302	1
Loa Loa (eye worm)	hypothetical protein	0.0112	0.0111	0.0591
Echinococcus multilocularis	mitogen activated protein kinase 11	0.0914	0.1885	0.1885
Treponema pallidum	fructose-bisphosphate aldolase	0.0316	0.0563	0.5
Brugia malayi	Rhodanese-like domain containing protein	0.0112	0.0111	0.0591
Entamoeba histolytica	rodhanase-like domain containing protein	0.0112	0.0111	0.1851
Loa Loa (eye worm)	hypothetical protein	0.0198	0.0302	0.1603
Leishmania major	3-oxo-5-alpha-steroid 4-dehydrogenase-like protein	0.0198	0.0302	0.0651
Echinococcus multilocularis	m phase inducer phosphatase(cdc25)	0.0112	0.0111	0.0111
Trichomonas vaginalis	cdc25b, putative	0.0112	0.0111	0.1851
Trichomonas vaginalis	cdc25c, putative	0.0112	0.0111	0.1851
Schistosoma mansoni	m-phase inducer phosphatase(cdc25)	0.0112	0.0111	0.4911
Echinococcus multilocularis	thymidine phosphorylase	0.4583	1	1
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0009	0.0046
Trichomonas vaginalis	m-phase inducer phosphatase, putative	0.0112	0.0111	0.1851
Brugia malayi	Synaptic glycoprotein SC2	0.0065	0.0009	0.0046
Plasmodium falciparum	polyprenol reductase, putative	0.0065	0.0009	0.5
Mycobacterium ulcerans	thymidine phosphorylase	0.4583	1	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0316	0.0563	1
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.0148	0.0192	0.0976
Echinococcus multilocularis	mitogen activated protein kinase 14	0.0914	0.1885	0.1885
Mycobacterium tuberculosis	Probable anthranilate phosphoribosyltransferase TrpD	0.1294	0.2726	0.2573
Echinococcus granulosus	m phase inducer phosphatasecdc25	0.0112	0.0111	0.0111
Entamoeba histolytica	steroid 5-alpha reductase, putative	0.0198	0.0302	0.5293
Plasmodium vivax	polyprenol reductase, putative	0.0065	0.0009	0.5
Trichomonas vaginalis	mitotic inducer phosphatase CDC25, putative	0.0112	0.0111	0.1851
Echinococcus multilocularis	mitogen activated protein kinase 14	0.0914	0.1885	0.1885
Mycobacterium ulcerans	hypothetical protein	0.0198	0.0302	0.0098
Trichomonas vaginalis	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0198	0.0302	0.5293
Trypanosoma brucei	3-oxo-5-alpha-steroid 4-dehydrogenase-like, putative	0.0198	0.0302	0.1564
Trichomonas vaginalis	m-phase inducer phosphatase, putative	0.0112	0.0111	0.1851
Trichomonas vaginalis	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0198	0.0302	0.5293
Entamoeba histolytica	rodhanase-like domain containing protein	0.0112	0.0111	0.1851
Trypanosoma cruzi	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0198	0.0302	0.1564
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0316	0.0563	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0316	0.0563	1
Onchocerca volvulus		0.0112	0.0111	1
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.0313	0.0556	0.2917
Loa Loa (eye worm)	hypothetical protein	0.0103	0.0092	0.0488
Echinococcus granulosus	mitogen activated protein kinase 11	0.0914	0.1885	0.1885
Brugia malayi	P38 map kinase family protein 2	0.0914	0.1885	1
Plasmodium vivax	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0065	0.0009	0.5
Schistosoma mansoni	synaptic glycoprotein sc2 related	0.0065	0.0009	0.0385
Trichomonas vaginalis	cdc25b, putative	0.0112	0.0111	0.1851
Loa Loa (eye worm)	hypothetical protein	0.0112	0.0111	0.0591
Trypanosoma brucei	mitogen-activated protein kinase 3, putative	0.0914	0.1885	1
Mycobacterium leprae	Probable anthranilate phosphoribosyltransferase TrpD	0.1294	0.2726	1
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0313	0.0556	0.2917
Mycobacterium ulcerans	anthranilate phosphoribosyltransferase	0.1294	0.2726	0.2573
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0316	0.0563	1
Echinococcus multilocularis	3 oxo 5 alpha steroid 4 dehydrogenase, C terminal	0.0065	0.0009	0.0009
Loa Loa (eye worm)	CMGC/MAPK/P38 protein kinase	0.0914	0.1885	1
Onchocerca volvulus		0.0112	0.0111	1
Echinococcus multilocularis	geminin	0.0164	0.0227	0.0227
Echinococcus granulosus	mitogen activated protein kinase 14	0.0914	0.1885	0.1885
Brugia malayi	Rhodanese-like domain containing protein	0.0112	0.0111	0.0591
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0316	0.0563	1
Leishmania major	mitochondrial DNA polymerase beta	0.0313	0.0556	0.2151
Echinococcus granulosus	synaptic glycoprotein sc2	0.0065	0.0009	0.0009
Schistosoma mansoni	hypothetical protein	0.0164	0.0227	1
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0316	0.0563	1
Trypanosoma cruzi	mitogen-activated protein kinase 3, putative	0.0914	0.1885	1
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0313	0.0556	0.2917
Echinococcus multilocularis	mitogen activated protein kinase 11	0.0914	0.1885	0.1885
Onchocerca volvulus		0.0112	0.0111	1
Loa Loa (eye worm)	hypothetical protein	0.0103	0.0092	0.0488
Trypanosoma cruzi	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0198	0.0302	0.1564
Trypanosoma cruzi	mitogen-activated protein kinase 3, putative	0.0914	0.1885	1
Mycobacterium ulcerans	hypothetical protein	0.0165	0.0229	0.0023
Trichomonas vaginalis	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0198	0.0302	0.5293
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0316	0.0563	1
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0165	0.0229	0.0023
Schistosoma mansoni	hypothetical protein	0.0164	0.0227	1
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0148	0.0192	0.0976
Onchocerca volvulus		0.0112	0.0111	1
Plasmodium falciparum	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0065	0.0009	0.5
Echinococcus granulosus	geminin	0.0164	0.0227	0.0227
Entamoeba histolytica	rodhanase-like domain containing protein	0.0112	0.0111	0.1851
Trichomonas vaginalis	mitotic inducer phosphatase CDC25, putative	0.0112	0.0111	0.1851
Mycobacterium tuberculosis	Probable thymidine phosphorylase DeoA (tdrpase) (pyrimidine phosphorylase)	0.4583	1	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0316	0.0563	1
Trichomonas vaginalis	mitotic inducer phosphatase CDC25, putative	0.0112	0.0111	0.1851
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0316	0.0563	1
Giardia lamblia	Fructose-bisphosphate aldolase	0.0316	0.0563	1
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0009	0.0046
Schistosoma mansoni	synaptic glycoprotein sc2 related	0.0065	0.0009	0.0385
Leishmania major	mitogen-activated protein kinase 3, putative,map kinase 3, putative	0.0914	0.1885	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0316	0.0563	1
Brugia malayi	3-oxo-5-alpha-steroid 4-dehydrogenase 1	0.0198	0.0302	0.1603
Echinococcus granulosus	3 oxo 5 alpha steroid 4 dehydrogenase C terminal	0.0065	0.0009	0.0009
Echinococcus multilocularis	synaptic glycoprotein sc2	0.0065	0.0009	0.0009

Activities

Activity type	Activity value	Assay description	Source	Reference
AUC (ADMET)	= 541 ng ml-1 hr-1	PK study of the compound was carried to determine AUC (area under curve) value in rat	ChEMBL.	12014955
Cp max (ADMET)	= 221 ng ml-1	PK study of the compound was carried to determine the relative absorption ranking in rat.	ChEMBL.	12014955
ED50 (functional)	= 10 mg kg-1	Effective dose against LPS-stimulated Tumor necrosis factor, alpha release in mice dosed orally, 30 min prior to LPS challenge (0.1mg/kg,ip)	ChEMBL.	12014955
ED50 (functional)	= 10 mg kg-1	Effective dose against LPS-stimulated Tumor necrosis factor, alpha release in mice dosed orally, 30 min prior to LPS challenge (0.1mg/kg,ip)	ChEMBL.	12014955
ED50 (functional)	= 30 mg kg-1	Effective dose for suppressing paw swelling in an in vivo SCW (streptococcal cell wall) induced arthritis model in Lewis rat; value ranges from 10-30	ChEMBL.	12014955
IC50 (functional)	= 2 nM	Inhibition of p38-related TNF alpha release by human monocyte cell line (THP-1)	ChEMBL.	12014955
IC50 (functional)	= 2 nM	Inhibition of p38-related TNF alpha release by human monocyte cell line (THP-1)	ChEMBL.	12014955
IC50 (binding)	= 4 nM	Inhibition of murine Mitogen-activated protein kinase p38	ChEMBL.	12014955
IC50 (binding)	= 4 nM	Inhibition of murine Mitogen-activated protein kinase p38	ChEMBL.	12014955

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: CHEMBL70053

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 116374