TDR Targets

Basic information

Technical information

TDR Targets ID: 353743
Name: [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-( 1,2-dihydroxyethyl)phenyl]methanone
MW: 341.336 | Formula: C18H16FN3O3
H donors: 3 H acceptors: 4 LogP: 2 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: OCC(c1cccc(c1)C(=O)c1cnn(c1N)c1ccc(cc1)F)O
InChi: 1S/C18H16FN3O3/c19-13-4-6-14(7-5-13)22-18(20)15(9-21-22)17(25)12-3-1-2-11(8-12)16(24)10-23/h1-9,16,23-24H,10,20H2
InChiKey: NETMPCVQLSKQCS-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

[5-amino-1-(4-fluorophenyl)-4-pyrazolyl]-[3-(1,2-dihydroxyethyl)phenyl]methanone
[5-azanyl-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(1,2-dihydroxyethyl)phenyl]methanone

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
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 14	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 11	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
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
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 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
Trypanosoma cruzi	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
Echinococcus multilocularis	mitogen activated protein kinase 11	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

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
Echinococcus granulosus	flap endonuclease 1	0.0052	0.0631	0.0668
Echinococcus granulosus	dna polymerase kappa	0.0097	0.202	0.214
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0092	0.1841	0.195
Schistosoma mansoni	tsg101-related	0.0046	0.0444	0.047
Trypanosoma brucei	DNA polymerase kappa, putative	0.0097	0.202	0.4734
Trichomonas vaginalis	xanthine dehydrogenase, putative	0.034	0.9446	1
Echinococcus multilocularis	geminin	0.0339	0.9439	1
Echinococcus granulosus	mitogen activated protein kinase 14	0.0152	0.3702	0.3922
Trichomonas vaginalis	DNA polymerase eta, putative	0.0097	0.202	0.2102
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0092	0.1841	0.2284
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.0093	0.187	0.232
Mycobacterium ulcerans	carbon monoxyde dehydrogenase large chain CoxL	0.016	0.3941	0.618
Mycobacterium ulcerans	carbon monoxide dehydrogenase	0.0225	0.593	1
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0078	0.1422	0.1379
Trypanosoma brucei	DNA polymerase kappa, putative	0.0056	0.0741	0.0735
Trypanosoma brucei	DNA polymerase kappa, putative	0.0097	0.202	0.4734
Brugia malayi	Flap endonuclease-1	0.0052	0.0631	0.0783
Loa Loa (eye worm)	hypothetical protein	0.01	0.2093	0.2598
Toxoplasma gondii	flap structure-specific endonuclease 1, putative	0.0052	0.0631	0.0736
Entamoeba histolytica	hypothetical protein	0.0072	0.1241	0.0834
Brugia malayi	Calcitonin receptor-like protein seb-1	0.01	0.2093	0.2598
Mycobacterium ulcerans	DNA polymerase IV	0.0097	0.202	0.2488
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0579	0.0719
Loa Loa (eye worm)	CMGC/MAPK/P38 protein kinase	0.0152	0.3702	0.4595
Echinococcus granulosus	mitogen activated protein kinase 11	0.0152	0.3702	0.3922
Onchocerca volvulus		0.0294	0.8058	1
Trichomonas vaginalis	CAMK family protein kinase	0.0093	0.187	0.1943
Trypanosoma brucei	DNA polymerase kappa, putative	0.0097	0.202	0.4734
Trypanosoma cruzi	DNA polymerase eta, putative	0.0123	0.279	0.7078
Trichomonas vaginalis	CAMK family protein kinase	0.0093	0.187	0.1943
Schistosoma mansoni	tsg101-related	0.0056	0.0761	0.0806
Loa Loa (eye worm)	transcription factor SMAD2	0.0239	0.6364	0.7898
Trypanosoma brucei	unspecified product	0.0049	0.0544	0.0119
Trichomonas vaginalis	CAMK family protein kinase	0.0093	0.187	0.1943
Entamoeba histolytica	hypothetical protein	0.0072	0.1241	0.0834
Leishmania major	mitogen-activated protein kinase 3, putative,map kinase 3, putative	0.0152	0.3702	1
Leishmania major	DNA polymerase eta, putative	0.0073	0.1277	0.2233
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.01	0.2093	0.2598
Trichomonas vaginalis	xanthine dehydrogenase, putative	0.034	0.9446	1
Brugia malayi	hypothetical protein	0.0294	0.8058	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0092	0.1841	0.195
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0092	0.1841	0.195
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0097	0.202	0.4611
Entamoeba histolytica	Rad52/22 family double-strand break repair protein, putative	0.0102	0.2152	0.1787
Entamoeba histolytica	serine/threonine protein kinase, putative	0.0093	0.187	0.1492
Brugia malayi	serine/threonine-protein kinase plk-2	0.0093	0.187	0.232
Trypanosoma brucei	unspecified product	0.0091	0.1822	0.4118
Echinococcus multilocularis	dna polymerase kappa	0.0097	0.202	0.214
Mycobacterium ulcerans	carbon monoxyde dehydrogenase large chain CoxL	0.0101	0.2118	0.2678
Trypanosoma brucei	flap endonuclease-1 (FEN-1), putative	0.0052	0.0631	0.0389
Trypanosoma brucei	DNA polymerase kappa, putative	0.0097	0.202	0.4734
Schistosoma mansoni	hypothetical protein	0.0339	0.9439	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0092	0.1841	0.195
Echinococcus multilocularis	mitogen activated protein kinase 14	0.0152	0.3702	0.3922
Brugia malayi	hypothetical protein	0.0051	0.0579	0.0719
Trypanosoma brucei	PAB1-binding protein , putative	0.0051	0.0579	0.0228
Brugia malayi	hypothetical protein	0.0068	0.1108	0.1375
Trypanosoma brucei	DNA polymerase IV, putative	0.0097	0.202	0.4734
Schistosoma mansoni	serine/threonine protein kinase	0.0093	0.187	0.1981
Trichomonas vaginalis	CAMK family protein kinase	0.0046	0.0445	0.0428
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0072	0.1225	0.0704
Treponema pallidum	hypothetical protein	0.0055	0.0724	1
Trichomonas vaginalis	flap endonuclease-1, putative	0.0052	0.0631	0.0625
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0078	0.1422	0.2699
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.0093	0.187	0.1981
Brugia malayi	ImpB/MucB/SamB family protein	0.0072	0.1225	0.1521
Giardia lamblia	DINP protein human, muc B family	0.0078	0.1422	0.0845
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0097	0.202	0.4611
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0097	0.202	0.4611
Plasmodium falciparum	flap endonuclease 1	0.0052	0.0631	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0078	0.1422	0.2866
Trypanosoma cruzi	polo-like protein kinase, putative	0.0093	0.187	0.4132
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0092	0.1841	0.195
Trypanosoma brucei	DNA polymerase eta, putative	0.0123	0.279	0.7145
Plasmodium vivax	flap endonuclease 1, putative	0.0052	0.0631	1
Loa Loa (eye worm)	hypothetical protein	0.0068	0.1124	0.1395
Mycobacterium ulcerans	aerobic-type carbon monoxide dehydrogenase subunit CoxM_2	0.0115	0.2547	0.3502
Trypanosoma brucei	polo-like protein kinase	0.0093	0.187	0.4266
Trypanosoma cruzi	flap endonuclease-1 (FEN-1), putative	0.0052	0.0631	0.0164
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.0093	0.187	0.1981
Echinococcus granulosus	geminin	0.0339	0.9439	1
Trypanosoma cruzi	polo-like protein kinase, putative	0.0093	0.187	0.4132
Trypanosoma brucei	DNA polymerase kappa, putative	0.0097	0.202	0.4734
Trypanosoma brucei	DNA polymerase kappa, putative	0.0097	0.202	0.4734
Brugia malayi	MH2 domain containing protein	0.0239	0.6364	0.7898
Loa Loa (eye worm)	flap endonuclease-1	0.0052	0.0631	0.0783
Trichomonas vaginalis	CAMK family protein kinase	0.0093	0.187	0.1943
Schistosoma mansoni	kinase	0.0047	0.0482	0.0511
Toxoplasma gondii	ImpB/MucB/SamB family protein	0.0073	0.1277	1
Loa Loa (eye worm)	hypothetical protein	0.0294	0.8058	1
Echinococcus multilocularis	mitogen activated protein kinase 11	0.0152	0.3702	0.3922
Brugia malayi	polk-prov protein	0.0048	0.0506	0.0628
Brugia malayi	P38 map kinase family protein 2	0.0152	0.3702	0.4595
Trypanosoma brucei	mitogen-activated protein kinase 3, putative	0.0152	0.3702	1
Schistosoma mansoni	DNA polymerase eta	0.0123	0.279	0.2956
Entamoeba histolytica	Flap nuclease, putative	0.0052	0.0631	0.0195
Trichomonas vaginalis	CAMK family protein kinase	0.0046	0.0445	0.0428
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0072	0.1225	0.1298
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0092	0.1841	0.195
Trypanosoma brucei	DNA polymerase IV, putative	0.0091	0.1822	0.4118
Echinococcus multilocularis	mitogen activated protein kinase 14	0.0152	0.3702	0.3922
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0072	0.1241	0.1315
Leishmania major	flap endonuclease-1 (FEN-1), putative	0.0052	0.0631	0.0164
Loa Loa (eye worm)	hypothetical protein	0.0068	0.1108	0.1375
Schistosoma mansoni	hypothetical protein	0.0068	0.1124	0.1191
Mycobacterium ulcerans	DNA polymerase IV	0.0097	0.202	0.2488
Brugia malayi	latrophilin 2 splice variant baaae	0.0068	0.1124	0.1395
Trichomonas vaginalis	CAMK family protein kinase	0.0093	0.187	0.1943
Trypanosoma brucei	DNA polymerase kappa, putative	0.0097	0.202	0.4734
Trichomonas vaginalis	CAMK family protein kinase	0.0093	0.187	0.1943
Leishmania major	protein kinase, putative,polo-like protein kinase, putative	0.0093	0.187	0.4132
Loa Loa (eye worm)	MH2 domain-containing protein	0.0239	0.6364	0.7898
Echinococcus multilocularis	tumor susceptibility gene 101 protein	0.0068	0.1108	0.1174
Schistosoma mansoni	flap endonuclease-1	0.0047	0.0477	0.0505
Entamoeba histolytica	hypothetical protein	0.0102	0.2152	0.1787
Leishmania major	DNA polymerase eta, putative	0.0123	0.279	0.7078
Mycobacterium tuberculosis	Probable carbon monoxyde dehydrogenase (large chain)	0.016	0.3941	1
Echinococcus granulosus	dna polymerase eta	0.0123	0.279	0.2956
Schistosoma mansoni	hypothetical protein	0.0339	0.9439	1
Brugia malayi	hypothetical protein	0.0072	0.1241	0.154
Trypanosoma brucei	DNA polymerase kappa, putative	0.0097	0.202	0.4734
Trypanosoma brucei	unspecified product	0.0049	0.0544	0.0119
Trichomonas vaginalis	aldehyde oxidase, putative	0.034	0.9446	1
Echinococcus granulosus	tumor susceptibility gene 101 protein	0.0068	0.1108	0.1174
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0097	0.202	0.2102
Trypanosoma brucei	DNA polymerase kappa, putative	0.0097	0.202	0.4734
Trypanosoma cruzi	DNA polymerase eta, putative	0.0073	0.1277	0.2233
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0092	0.1841	0.2284
Brugia malayi	hypothetical protein	0.0033	0.0031	0.0038
Mycobacterium ulcerans	aerobic-type carbon monoxide dehydrogenase subunit CoxL_2	0.016	0.3941	0.618
Mycobacterium tuberculosis	Probable carbon monoxyde dehydrogenase (medium chain)	0.0115	0.2547	0.5229
Brugia malayi	ImpB/MucB/SamB family protein	0.0123	0.279	0.3462
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0072	0.1225	0.0818
Leishmania major	DNA polymerase kappa, putative	0.0078	0.1422	0.2699
Echinococcus multilocularis	mitogen activated protein kinase 11	0.0152	0.3702	0.3922
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0092	0.1841	0.195
Trichomonas vaginalis	CAMK family protein kinase	0.0093	0.187	0.1943
Trypanosoma brucei	DNA polymerase IV, putative	0.0097	0.202	0.4734
Giardia lamblia	Kinase, PLK	0.0093	0.187	0.1322
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0097	0.202	0.4611
Trypanosoma brucei	DNA polymerase kappa, putative	0.0056	0.0741	0.0735
Trypanosoma brucei	DNA polymerase kappa, putative	0.0056	0.0741	0.0735
Schistosoma mansoni	tsg101-related	0.0056	0.0761	0.0806
Echinococcus multilocularis	flap endonuclease 1	0.0052	0.0631	0.0668
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0072	0.1225	0.1298
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0072	0.1225	0.1521
Trypanosoma cruzi	mitogen-activated protein kinase 3, putative	0.0152	0.3702	1
Schistosoma mansoni	transcription factor LCR-F1	0.0072	0.1241	0.1315
Schistosoma mansoni	hypothetical protein	0.0072	0.1241	0.1315
Mycobacterium ulcerans	carbon monoxyde dehydrogenase medium chain CoxM	0.0115	0.2547	0.3502
Echinococcus multilocularis	dna polymerase eta	0.0123	0.279	0.2956
Mycobacterium ulcerans	carbon monoxyde dehydrogenase small chain CoxS	0.0065	0.102	0.0568
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0506	0.0628
Trypanosoma cruzi	mitogen-activated protein kinase 3, putative	0.0152	0.3702	1
Loa Loa (eye worm)	hypothetical protein	0.0123	0.279	0.3462
Entamoeba histolytica	hypothetical protein	0.0072	0.1241	0.0834
Giardia lamblia	DNA repair protein RAD52	0.0358	1	1
Entamoeba histolytica	hypothetical protein	0.0072	0.1241	0.0834
Treponema pallidum	quinoline 2-oxidoreductase	0.0054	0.0685	0.8682
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0072	0.1225	0.1298
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.01	0.2093	0.2598
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0072	0.1225	0.1298
Mycobacterium ulcerans	carbon monoxyde dehydrogenase small chain CoxS	0.0065	0.102	0.0568
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0072	0.1241	0.1315

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 1.2 uM	Inhibition of LPS-induced IL1beta production in human whole blood	ChEMBL.	16509574
IC50 (functional)	= 1.2 uM	Inhibition of LPS-induced IL1beta production in human whole blood	ChEMBL.	16509574
IC50 (functional)	= 1.3 uM	Inhibition of LPS-induced TNFalpha production in THP1 cells	ChEMBL.	16509574
IC50 (functional)	= 1.3 uM	Inhibition of LPS-induced TNFalpha production in THP1 cells	ChEMBL.	16509574
IC50 (binding)	= 3.5 uM	Displacement of [33P] ATP from human recombinant active p38alpha	ChEMBL.	16509574
IC50 (binding)	= 3.5 uM	Displacement of [33P] ATP from human recombinant active p38alpha	ChEMBL.	16509574
Solubility	> 300 mg/ml	Aqueous solubility of the compound	ChEMBL.	16509574

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: CHEMBL203508
PubChem: 9949860

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 353743