TDR Targets

Basic information

Technical information

TDR Targets ID: 348697
Name: 7-(1-tert-butylpiperidin-4-yl)-5-(2-chlorophe nyl)-1-(2,6-dichlorophenyl)quinolin-2-one
MW: 539.923 | Formula: C30H29Cl3N2O
H donors: 0 H acceptors: 1 LogP: 8.15 Rotable bonds: 4
Rule of 5 violations (Lipinski): 2
SMILES: Clc1ccccc1c1cc(cc2c1ccc(=O)n2c1c(Cl)cccc1Cl)C1CCN(CC1)C(C)(C)C
InChi: 1S/C30H29Cl3N2O/c1-30(2,3)34-15-13-19(14-16-34)20-17-23(21-7-4-5-8-24(21)31)22-11-12-28(36)35(27(22)18-20)29-25(32)9-6-10-26(29)33/h4-12,17-19H,13-16H2,1-3H3
InChiKey: XVMWJWPWMMIMQM-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

7-(1-tert-butyl-4-piperidyl)-5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)quinolin-2-one
7-(1-tert-butyl-4-piperidinyl)-5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-2-quinolinone
7-(1-tert-butyl-4-piperidyl)-5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)carbostyril

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	mitogen-activated protein kinase 14	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
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 granulosus	mitogen activated protein kinase 14	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 braziliensis	mitogen-activated protein kinase 3, putative,map 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
Echinococcus granulosus	mitogen activated protein kinase 11	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
Leishmania donovani	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
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
Trypanosoma brucei	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
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
Trypanosoma congolense	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
Schistosoma japonicum	ko:K04441 p38 MAP kinase, putative	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
Loa Loa (eye worm)	CMGC/MAPK/P38 protein kinase	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 14	360 aa	336 aa	33.3 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	hypothetical protein	0.5422	0.4656	0.4366
Mycobacterium leprae	PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE)	0.2159	0.1596	0.0945
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.7042	0.6175	1
Onchocerca volvulus		0.1073	0.0578	0.0561
Echinococcus multilocularis	matrix metallopeptidase 7 (M10 family)	0.3301	0.2668	0.2668
Brugia malayi	Matrixin family protein	0.1005	0.0514	0.0514
Loa Loa (eye worm)	hypothetical protein	0.1224	0.0719	0.0719
Loa Loa (eye worm)	matrixin family protein	0.2078	0.152	0.152
Echinococcus multilocularis	dihydrofolate reductase	1.112	1	1
Chlamydia trachomatis	dihydrofolate reductase	1.112	1	0.5
Brugia malayi	Matrixin family protein	0.1005	0.0514	0.0514
Brugia malayi	indoleamine 2,3-dioxygenase	0.5422	0.4656	0.4656
Brugia malayi	Matrix metalloprotease, N-terminal domain containing protein	0.1224	0.0719	0.0719
Brugia malayi	Dihydrofolate reductase	1.112	1	1
Onchocerca volvulus	Matrix metalloproteinase homolog	0.2228	0.1661	1
Echinococcus granulosus	indoleamine 23 dioxygenase 2	0.5422	0.4656	0.4656
Loa Loa (eye worm)	matrixin family protein	0.2228	0.1661	0.1661
Echinococcus granulosus	thymidylate synthase	0.2159	0.1596	0.1596
Mycobacterium tuberculosis	Probable peptidoglycan hydrolase	0.1224	0.0719	0.0195
Loa Loa (eye worm)	indoleamine 2,3-dioxygenase	0.5422	0.4656	0.4656
Brugia malayi	Matrixin family protein	0.2078	0.152	0.152
Mycobacterium ulcerans	dihydrofolate reductase DfrA	1.112	1	1
Schistosoma mansoni	hypothetical protein	0.1073	0.0578	0.0068
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.7042	0.6175	0.5
Schistosoma mansoni	bifunctional dihydrofolate reductase-thymidylate synthase	0.2159	0.1596	0.1141
Loa Loa (eye worm)	thymidylate synthase	0.2159	0.1596	0.1596
Brugia malayi	hypothetical protein	0.1027	0.0535	0.0535
Loa Loa (eye worm)	hypothetical protein	0.1005	0.0514	0.0514
Loa Loa (eye worm)	hypothetical protein	0.1005	0.0514	0.0514
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.7042	0.6175	1
Echinococcus multilocularis	thymidylate synthase	0.2159	0.1596	0.1596
Brugia malayi	Matrixin family protein	0.1005	0.0514	0.0514
Mycobacterium tuberculosis	Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase)	1.112	1	1
Onchocerca volvulus		0.2159	0.1596	0.9431
Schistosoma mansoni	hypothetical protein	0.5422	0.4656	0.4366
Mycobacterium ulcerans	thymidylate synthase	0.2159	0.1596	0.0945
Brugia malayi	Hemopexin family protein	0.1073	0.0578	0.0578
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.7042	0.6175	0.5
Mycobacterium tuberculosis	Probable thymidylate synthase ThyA (ts) (TSASE)	0.2159	0.1596	0.1121
Echinococcus multilocularis	indoleamine 2,3 dioxygenase 2	0.5422	0.4656	0.4656
Echinococcus granulosus	dihydrofolate reductase	1.112	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.1027	0.0535	0.5
Onchocerca volvulus	Matrilysin homolog	0.2228	0.1661	1
Echinococcus granulosus	matrix metallopeptidase 7 M10 family	0.3301	0.2668	0.2668
Brugia malayi	thymidylate synthase	0.2159	0.1596	0.1596
Loa Loa (eye worm)	hypothetical protein	0.1005	0.0514	0.0514
Loa Loa (eye worm)	matrix metalloproteinase	0.1005	0.0514	0.0514
Mycobacterium leprae	DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE)	1.112	1	1
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.7042	0.6175	0.5
Brugia malayi	Matrixin family protein	0.1005	0.0514	0.0514
Loa Loa (eye worm)	dihydrofolate reductase	1.112	1	1
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase, putative	0.1027	0.0535	0.0866
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.7042	0.6175	1
Schistosoma mansoni	dihydrofolate reductase	1.112	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.1 nM	Inhibition of P38 alpha MAPK	ChEMBL.	16242322
IC50 (binding)	= 0.1 nM	Inhibition of P38 alpha MAPK	ChEMBL.	16242322
IC50 (functional)	= 1 nM	Inhibition of TNF alpha release in THP1 cells	ChEMBL.	16242322
IC50 (functional)	= 1 nM	Inhibition of TNF alpha release in THP1 cells	ChEMBL.	16242322
IC50 (functional)	= 6.4 nM	Inhibition of LPS stimulated TNF alpha release in whole blood	ChEMBL.	16242322
IC50 (functional)	= 6.4 nM	Inhibition of LPS stimulated TNF alpha release in whole blood	ChEMBL.	16242322

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: CHEMBL199680
PubChem: 23532737

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 348697