TDR Targets

Basic information

Technical information

TDR Targets ID: 263159
Name: [2-chloro-4-(4-fluoro-2-methylanilino)phenyl] -(2-methylphenyl)methanone
MW: 353.817 | Formula: C21H17ClFNO
H donors: 1 H acceptors: 1 LogP: 6.26 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: Fc1ccc(c(c1)C)Nc1ccc(c(c1)Cl)C(=O)c1ccccc1C
InChi: 1S/C21H17ClFNO/c1-13-5-3-4-6-17(13)21(25)18-9-8-16(12-19(18)22)24-20-10-7-15(23)11-14(20)2/h3-12,24H,1-2H3
InChiKey: QIBLVZMAUUVSMB-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

[2-chloro-4-(4-fluoro-2-methyl-anilino)phenyl]-(o-tolyl)methanone
[2-chloro-4-(4-fluoro-2-methylanilino)phenyl]-(o-tolyl)methanone
[2-chloro-4-[(4-fluoro-2-methyl-phenyl)amino]phenyl]-(2-methylphenyl)methanone
[2-chloro-4-[(4-fluoro-2-methylphenyl)amino]phenyl]-(2-methylphenyl)methanone

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 14	Starlite/ChEMBL	References
Homo sapiens	mitogen-activated protein kinase 11		References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	mitogen activated protein kinase 14	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 major	mitogen-activated protein kinase 3, putative,map 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
Trypanosoma brucei gambiense	mitogen-activated protein 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
Trypanosoma cruzi	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 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
Echinococcus multilocularis	mitogen activated protein kinase 14	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
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
Echinococcus granulosus	mitogen activated protein kinase 11	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
Leishmania donovani	mitogen-activated protein kinase 3, putative	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

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 %
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 11	364 aa	361 aa	33.0 %
Trypanosoma brucei	mitogen-activated protein kinase 5	mitogen-activated protein kinase 12	357 aa	362 aa	30.1 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma cruzi	mitogen-activated protein kinase 3, putative	0.0457	0.1102	1
Loa Loa (eye worm)	CMGC/MAPK/P38 protein kinase	0.0457	0.1102	1
Echinococcus multilocularis	mitogen activated protein kinase 11	0.0457	0.1102	1
Echinococcus granulosus	mitogen activated protein kinase 14	0.0457	0.1102	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0217	0	0.5
Trypanosoma brucei	mitogen-activated protein kinase 3, putative	0.0457	0.1102	0.2572
Trypanosoma cruzi	mitogen-activated protein kinase 3, putative	0.0457	0.1102	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0217	0	0.5
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.1384	0.5358	0.5358
Onchocerca volvulus		0.0217	0	0.5
Echinococcus multilocularis	mitogen activated protein kinase 11	0.0457	0.1102	1
Trypanosoma brucei	beta lactamase	0.115	0.4283	1
Mycobacterium tuberculosis	Probable conserved lipoprotein LpqF	0.115	0.4283	0.4283
Trichomonas vaginalis	D-aminoacylase, putative	0.0217	0	0.5
Mycobacterium ulcerans	class a beta-lactamase, BlaC	0.2396	1	1
Echinococcus granulosus	mitogen activated protein kinase 11	0.0457	0.1102	1
Onchocerca volvulus		0.0217	0	0.5
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0217	0	0.5
Mycobacterium ulcerans	lipoprotein LpqF	0.115	0.4283	0.4283
Trichomonas vaginalis	D-aminoacylase, putative	0.0217	0	0.5
Toxoplasma gondii	ABC1 family protein	0.0217	0	0.5
Trichomonas vaginalis	esterase, putative	0.0217	0	0.5
Mycobacterium leprae	PROBABLE CONSERVED LIPOPROTEIN LPQF	0.115	0.4283	1
Leishmania major	mitogen-activated protein kinase 3, putative,map kinase 3, putative	0.0457	0.1102	1
Echinococcus multilocularis	mitogen activated protein kinase 14	0.0457	0.1102	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0217	0	0.5
Trichomonas vaginalis	penicillin-binding protein, putative	0.0217	0	0.5
Plasmodium vivax	hypothetical protein, conserved	0.0217	0	0.5
Echinococcus multilocularis	mitogen activated protein kinase 14	0.0457	0.1102	1
Brugia malayi	P38 map kinase family protein 2	0.0457	0.1102	1
Onchocerca volvulus		0.0217	0	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 4 nM	In vitro inhibition of TNF-alpha release from LPS stimulated human peripheral blood mononuclear cells.	ChEMBL.	14667219
IC50 (binding)	= 4 nM	In vitro inhibitory activity determined against human mitogen-activated protein kinase p38 alpha	ChEMBL.	14667219
IC50 (functional)	= 4 nM	In vitro inhibition of TNF-alpha release from LPS stimulated human peripheral blood mononuclear cells.	ChEMBL.	14667219
IC50 (binding)	= 4 nM	In vitro inhibitory activity determined against human mitogen-activated protein kinase p38 alpha	ChEMBL.	14667219
IC50 (functional)	= 17 nM	In vitro inhibition of IL-1beta release from LPS stimulated human peripheral blood mononuclear cells.	ChEMBL.	14667219
IC50 (functional)	= 17 nM	In vitro inhibition of IL-1beta release from LPS stimulated human peripheral blood mononuclear cells.	ChEMBL.	14667219
IC50 (functional)	= 35 nM	In vitro inhibition of cytokine IL-6 release by human polymorphonuclear cells	ChEMBL.	14667219
IC50 (functional)	= 35 nM	In vitro inhibition of cytokine IL-6 release by human polymorphonuclear cells	ChEMBL.	14667219
IC50 (functional)	= 51 nM	In vitro inhibition of cytokine IL-10 release by human polymorphonuclear cells	ChEMBL.	14667219
IC50 (functional)	= 51 nM	In vitro inhibition of cytokine IL-10 release by human polymorphonuclear cells	ChEMBL.	14667219
IC50 (functional)	= 79 nM	In vitro inhibition of cytokine IL-8 release by human polymorphonuclear cells	ChEMBL.	14667219
IC50 (functional)	= 79 nM	In vitro inhibition of cytokine IL-8 release by human polymorphonuclear cells	ChEMBL.	14667219
IC50 (functional)	> 1000 nM	In vitro inhibition of cytokine IL-2 release by human polymorphonuclear cells	ChEMBL.	14667219
IC50 (functional)	> 1000 nM	In vitro inhibition of cytokine IL-12 release by human polymorphonuclear cells	ChEMBL.	14667219
IC50 (functional)	> 1000 nM	In vitro inhibition of gamma-interferon release by human polymorphonuclear cells	ChEMBL.	14667219
IC50 (functional)	> 1000 nM	In vitro inhibition of cytokine IL-2 release by human polymorphonuclear cells	ChEMBL.	14667219
IC50 (functional)	> 1000 nM	In vitro inhibition of cytokine IL-12 release by human polymorphonuclear cells	ChEMBL.	14667219
IC50 (functional)	> 1000 nM	In vitro inhibition of gamma-interferon release by human polymorphonuclear cells	ChEMBL.	14667219
Inhibition (binding)	= 0 %	Inhibition of Mitogen-activated protein kinase 3/Mitogen-activated protein kinase 1 (ERK) at 10 uM	ChEMBL.	14667219
Inhibition (binding)	= 0 %	Inhibition of c-Jun N-terminal kinase 1 at 10 uM	ChEMBL.	14667219
Inhibition (binding)	= 0 %	Inhibition of Mitogen-activated protein kinase 3/Mitogen-activated protein kinase 1 (ERK) at 10 uM	ChEMBL.	14667219
Inhibition (binding)	= 0 %	Inhibition of c-Jun N-terminal kinase 1 at 10 uM	ChEMBL.	14667219
Inhibition (binding)	= 4 %	Inhibition of Mitogen-activated protein kinase p38 delta at 1 uM	ChEMBL.	14667219
Inhibition (binding)	= 4 %	Inhibition of Mitogen-activated protein kinase p38 delta at 1 uM	ChEMBL.	14667219
Inhibition (binding)	= 5 %	Inhibition of Mitogen-activated protein kinase p38 gamma at 1 uM	ChEMBL.	14667219
Inhibition (binding)	= 5 %	Inhibition of Mitogen-activated protein kinase p38 gamma at 1 uM	ChEMBL.	14667219
Inhibition (functional)	= 26 %	Inhibition of ear swelling induced by 12-O-tetradecanoylphobol-13-acetate(TPA) in murine chronic irritative contact dermatitis model at 0.5 mg/ear (in vivo)	ChEMBL.	14667219
Inhibition (functional)	= 26 %	Inhibition of ear weight induced by 12-O-tetradecanoylphobol-13-acetate(TPA) in murine chronic irritative contact dermatitis model at 0.5 mg/ear (in vivo)	ChEMBL.	14667219
Inhibition (functional)	= 26 %	Inhibition of ear swelling induced by 12-O-tetradecanoylphobol-13-acetate(TPA) in murine chronic irritative contact dermatitis model at 0.5 mg/ear (in vivo)	ChEMBL.	14667219
Inhibition (functional)	= 26 %	Inhibition of ear weight induced by 12-O-tetradecanoylphobol-13-acetate(TPA) in murine chronic irritative contact dermatitis model at 0.5 mg/ear (in vivo)	ChEMBL.	14667219
Inhibition (functional)	= 40 %	Inhibition of ear swelling in oxazolone-induced murine allergic contact dermatitis at 0.5 mg/ear at 24 hr	ChEMBL.	14667219
Inhibition (functional)	= 40 %	Inhibition of ear swelling in oxazolone-induced murine allergic contact dermatitis at 0.5 mg/ear at 24 hr	ChEMBL.	14667219
Inhibition (functional)	= 46 %	Inhibition of ear swelling induced by oxazolone in murine allergic contact dermatitis model at 0.001 mg/ear at 48 hr (in vivo)	ChEMBL.	14667219
Inhibition (functional)	= 46 %	Inhibition of ear swelling induced by oxazolone in murine allergic contact dermatitis model at 0.001 mg/ear at 48 hr (in vivo)	ChEMBL.	14667219
Inhibition (functional)	= 54 %	Inhibition of ear swelling induced by oxazolone induced murine allergic contact dermatitis model at 0.5 mg/ear at 72 hr	ChEMBL.	14667219
Inhibition (functional)	= 54 %	Inhibition of ear swelling induced by oxazolone induced murine allergic contact dermatitis model at 0.5 mg/ear at 72 hr	ChEMBL.	14667219
Inhibition (binding)	= 57 %	Inhibition of myeloperoxidase (MPO) activity induced by oxazolone in murine allergic contact dermatitis model at 0.5 mg/ear at 24 hr	ChEMBL.	14667219
Inhibition (binding)	= 57 %	Inhibition of myeloperoxidase (MPO) activity induced by oxazolone in murine allergic contact dermatitis model at 0.5 mg/ear at 24 hr	ChEMBL.	14667219
Inhibition (binding)	= 60 %	Inhibition of myeloperoxidase (MPO) activity induced by TPA in murine chronic irritative contact dermatitis model at 0.5 mg/ear (in vivo)	ChEMBL.	14667219
Inhibition (binding)	= 60 %	Inhibition of myeloperoxidase (MPO) activity induced by TPA in murine chronic irritative contact dermatitis model at 0.5 mg/ear (in vivo)	ChEMBL.	14667219
Inhibition (binding)	= 88 %	Inhibition of Mitogen-activated protein kinase p38 alpha at 1 uM	ChEMBL.	14667219
Inhibition (binding)	= 88 %	Inhibition of Mitogen-activated protein kinase p38 alpha at 1 uM	ChEMBL.	14667219
Inhibition (binding)	= 92 %	Inhibition of Mitogen-activated protein kinase p38 beta at 1 uM	ChEMBL.	14667219
Inhibition (binding)	= 92 %	Inhibition of Mitogen-activated protein kinase p38 beta at 1 uM	ChEMBL.	14667219

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	14667219

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: CHEMBL152208
PubChem: 9798659

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 263159