TDR Targets

Basic information

Technical information

TDR Targets ID: 140985
Name: 1-[5-tert-butyl-2-(3,4-dimethylphenyl)pyrazol -3-yl]-3-phenylurea
MW: 362.468 | Formula: C22H26N4O
H donors: 2 H acceptors: 2 LogP: 5.22 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: O=C(Nc1cc(nn1c1ccc(c(c1)C)C)C(C)(C)C)Nc1ccccc1
InChi: 1S/C22H26N4O/c1-15-11-12-18(13-16(15)2)26-20(14-19(25-26)22(3,4)5)24-21(27)23-17-9-7-6-8-10-17/h6-14H,1-5H3,(H2,23,24,27)
InChiKey: ANZAPACAXUOLFY-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

1-[5-tert-butyl-2-(3,4-dimethylphenyl)pyrazol-3-yl]-3-phenyl-urea
1-[5-tert-butyl-2-(3,4-dimethylphenyl)-3-pyrazolyl]-3-phenylurea

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
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
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 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 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
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
Schistosoma japonicum	ko:K04441 p38 MAP kinase, putative	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
Trypanosoma brucei	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
Loa Loa (eye worm)	CMGC/MAPK/P38 protein kinase	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
Brugia malayi	P38 map kinase family protein 2	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 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

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 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Mycobacterium tuberculosis	Probable dehydrogenase	0.012	0.4262	0.8837
Echinococcus multilocularis	mitogen activated protein kinase 14	0.0152	0.5523	1
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0033	0.0792	0.1124
Trypanosoma brucei	gamma-glutamylcysteine synthetase	0.0109	0.3809	0.6784
Echinococcus multilocularis	chromobox protein 1	0.0078	0.2563	0.4447
Trypanosoma cruzi	flap endonuclease-1 (FEN-1), putative	0.0029	0.0623	0.0806
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0053	0.1568	0.2985
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.012	0.4262	0.8837
Brugia malayi	glutamate--cysteine ligase	0.0109	0.3809	0.4367
Loa Loa (eye worm)	hypothetical protein	0.0044	0.1202	0.0715
Schistosoma mansoni	chromobox protein	0.0078	0.2563	0.3964
Mycobacterium ulcerans	flavoprotein disulfide reductase	0.0018	0.0193	0.5
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0033	0.0792	0.1124
Trichomonas vaginalis	chromobox protein, putative	0.0078	0.2563	0.2417
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0792	0.0209
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0134	0.4797	1
Onchocerca volvulus		0.0046	0.13	0.0516
Echinococcus multilocularis	mitogen activated protein kinase 14	0.0152	0.5523	1
Trichomonas vaginalis	conserved hypothetical protein	0.0044	0.1202	0.1028
Echinococcus granulosus	flap endonuclease 1	0.0029	0.0623	0.0806
Brugia malayi	P38 map kinase family protein 2	0.0152	0.5523	0.6333
Plasmodium vivax	glutathione reductase, putative	0.0053	0.1568	0.3801
Leishmania major	trypanothione reductase	0.0053	0.1568	0.2579
Toxoplasma gondii	thioredoxin reductase	0.0053	0.1568	0.3801
Trichomonas vaginalis	chromobox protein, putative	0.0047	0.1334	0.1163
Echinococcus granulosus	histone lysine methyltransferase setb	0.0033	0.0792	0.1124
Echinococcus multilocularis	glutamate cysteine ligase, catalytic subunit	0.0109	0.3809	0.6784
Echinococcus granulosus	glutamate cysteine ligase catalytic subunit	0.0109	0.3809	0.6784
Brugia malayi	Pre-SET motif family protein	0.0033	0.0792	0.0909
Schistosoma mansoni	flap endonuclease-1	0.0026	0.0512	0.0532
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0018	0.0193	0.5
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0053	0.1568	0.2579
Plasmodium vivax	gamma-glutamylcysteine synthetase, putative	0.0109	0.3809	1
Echinococcus multilocularis	flap endonuclease 1	0.0029	0.0623	0.0806
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0033	0.0792	0.1002
Brugia malayi	Thioredoxin reductase	0.0053	0.1568	0.1798
Leishmania major	flap endonuclease-1 (FEN-1), putative	0.0029	0.0623	0.0806
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0046	0.13	0.185
Plasmodium falciparum	thioredoxin reductase	0.0053	0.1568	0.3801
Echinococcus granulosus	chromobox protein 1	0.0078	0.2563	0.4447
Loa Loa (eye worm)	glutathione reductase	0.0053	0.1568	0.1167
Loa Loa (eye worm)	CMGC/MAPK/P38 protein kinase	0.0152	0.5523	0.6051
Brugia malayi	SET domain containing protein	0.0014	0.0021	0.0024
Giardia lamblia	Flap structure-specific endonuclease	0.0029	0.0623	0.1188
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0826	0.0251
Plasmodium vivax	thioredoxin reductase, putative	0.0053	0.1568	0.3801
Trichomonas vaginalis	set domain proteins, putative	0.0264	1	1
Echinococcus multilocularis	mitogen activated protein kinase 11	0.0152	0.5523	1
Trypanosoma cruzi	gamma-glutamylcysteine synthetase, putative	0.0109	0.3809	0.6784
Plasmodium falciparum	glutathione reductase	0.0053	0.1568	0.3801
Toxoplasma gondii	flap structure-specific endonuclease 1, putative	0.0029	0.0623	0.1188
Mycobacterium tuberculosis	Probable reductase	0.012	0.4262	0.8837
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0033	0.0792	0.1002
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0032	0.0744	0.1032
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.012	0.4262	0.8837
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.0018	0.0193	0.0222
Schistosoma mansoni	glutamate-cysteine ligase	0.0109	0.3809	0.6048
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0044	0.1202	0.0409
Loa Loa (eye worm)	thioredoxin reductase	0.0053	0.1568	0.1167
Trypanosoma cruzi	mitogen-activated protein kinase 3, putative	0.0152	0.5523	1
Treponema pallidum	NADH oxidase	0.0018	0.0193	0.5
Schistosoma mansoni	chromobox protein	0.0078	0.2563	0.3964
Leishmania major	mitogen-activated protein kinase 3, putative,map kinase 3, putative	0.0152	0.5523	1
Trichomonas vaginalis	flap endonuclease-1, putative	0.0029	0.0623	0.0438
Echinococcus granulosus	thioredoxin glutathione reductase	0.0053	0.1568	0.2579
Plasmodium falciparum	flap endonuclease 1	0.0029	0.0623	0.1188
Brugia malayi	chromobox protein homolog 3	0.0044	0.1202	0.1378
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase	0.0018	0.0193	0.5
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0232	0.8721	1
Trichomonas vaginalis	conserved hypothetical protein	0.0031	0.0695	0.0511
Echinococcus multilocularis	mitogen activated protein kinase 11	0.0152	0.5523	1
Trypanosoma brucei	mitogen-activated protein kinase 3, putative	0.0152	0.5523	1
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0134	0.4797	1
Loa Loa (eye worm)	heterochromatin protein 1	0.0078	0.2563	0.2396
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase, LpdB	0.0018	0.0193	0.5
Plasmodium vivax	flap endonuclease 1, putative	0.0029	0.0623	0.1188
Trichomonas vaginalis	chromobox protein, putative	0.0078	0.2563	0.2417
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0018	0.0193	0.5
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.012	0.4262	0.8837
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0134	0.4797	1
Trichomonas vaginalis	conserved hypothetical protein	0.0031	0.0695	0.0511
Trichomonas vaginalis	chromobox protein, putative	0.0047	0.1334	0.1163
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0033	0.0792	0.1002
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0033	0.0792	0.1657
Trichomonas vaginalis	conserved hypothetical protein	0.0044	0.1202	0.1028
Leishmania major	gamma-glutamylcysteine synthetase, putative	0.0109	0.3809	0.6784
Mycobacterium tuberculosis	Probable oxidoreductase	0.0134	0.4797	1
Brugia malayi	glutathione reductase	0.0053	0.1568	0.1798
Echinococcus multilocularis	chromobox protein 1	0.0078	0.2563	0.4447
Loa Loa (eye worm)	glutamate-cysteine ligase	0.0109	0.3809	0.3934
Trypanosoma cruzi	trypanothione reductase, putative	0.0053	0.1568	0.2579
Trypanosoma cruzi	mitogen-activated protein kinase 3, putative	0.0152	0.5523	1
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.012	0.4262	0.8837
Entamoeba histolytica	Flap nuclease, putative	0.0029	0.0623	0.5
Echinococcus granulosus	mitogen activated protein kinase 11	0.0152	0.5523	1
Brugia malayi	Flap endonuclease-1	0.0029	0.0623	0.0714
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0018	0.0193	0.5
Echinococcus granulosus	chromobox protein 1	0.0078	0.2563	0.4447
Trypanosoma cruzi	gamma-glutamylcysteine synthetase, putative	0.0109	0.3809	0.6784
Brugia malayi	Heterochromatin protein 1	0.0078	0.2563	0.2939
Brugia malayi	Pre-SET motif family protein	0.0232	0.8721	1
Plasmodium falciparum	gamma-glutamylcysteine synthetase	0.0109	0.3809	1
Trypanosoma brucei	trypanothione reductase	0.0053	0.1568	0.2579
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0047	0.1334	0.0553
Echinococcus granulosus	mitogen activated protein kinase 14	0.0152	0.5523	1
Plasmodium vivax	SET domain protein, putative	0.0033	0.0792	0.1657
Giardia lamblia	Glutamate-cysteine ligase	0.0109	0.3809	1
Trypanosoma brucei	flap endonuclease-1 (FEN-1), putative	0.0029	0.0623	0.0806
Toxoplasma gondii	glutamate-cysteine ligase, catalytic subunit domain-containing protein	0.0109	0.3809	1

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 120 nM	Inhibition of LPS-induced tumor necrosis factor-alpha (TNF-alpha) production in THP-1 cells	ChEMBL.	12086485
EC50 (functional)	= 120 nM	Inhibition of LPS-induced tumor necrosis factor-alpha (TNF-alpha) production in THP-1 cells	ChEMBL.	12086485
Kd (binding)	= 4 nM	Evaluated for inhibition of human mitogen-activated protein kinase p38	ChEMBL.	15115396
Kd (binding)	= 4 nM	Binding affinity for human recombinant Mitogen-activated protein kinase p38 in a fluorescent binding assay	ChEMBL.	12086485
Kd (binding)	= 4 nM	Evaluated for inhibition of human mitogen-activated protein kinase p38	ChEMBL.	15115396
Kd (binding)	= 4 nM	Binding affinity for human recombinant Mitogen-activated protein kinase p38 in a fluorescent binding assay	ChEMBL.	12086485

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

PubChem: 11810578

Bibliographic References

2 literature references were 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 140985