TDR Targets

Basic information

Technical information

TDR Targets ID: 1562404
Name: 1-[5-tert-butyl-2-(3-chloro-4-hydroxyphenyl)p yrazol-3-yl]-3-[[2-[[3-[2-(2-hydroxyethylsulf anyl)phenyl]-[1,2,4]triazolo[3,4-f]pyridin-6- yl]sulfanyl]phenyl]methyl]urea
MW: 700.273 | Formula: C35H34ClN7O3S2
H donors: 4 H acceptors: 6 LogP: 7.52 Rotable bonds: 13
Rule of 5 violations (Lipinski): 2
SMILES: OCCSc1ccccc1c1nnc2n1cc(cc2)Sc1ccccc1CNC(=O)Nc1cc(nn1c1ccc(c(c1)Cl)O)C(C)(C)C
InChi: 1S/C35H34ClN7O3S2/c1-35(2,3)30-19-32(43(41-30)23-12-14-27(45)26(36)18-23)38-34(46)37-20-22-8-4-6-10-28(22)48-24-13-15-31-39-40-33(42(31)21-24)25-9-5-7-11-29(25)47-17-16-44/h4-15,18-19,21,44-45H,16-17,20H2,1-3H3,(H2,37,38,46)
InChiKey: VGEXRDWWPSGZDH-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-chloro-4-hydroxy-phenyl)pyrazol-3-yl]-3-[[2-[[3-[2-(2-hydroxyethylsulfanyl)phenyl]-[1,2,4]triazolo[3,4-f]pyridin-6-yl]sulfanyl]phenyl]methyl]urea
1-[5-tert-butyl-2-(3-chloro-4-hydroxyphenyl)-3-pyrazolyl]-3-[[2-[[3-[2-(2-hydroxyethylthio)phenyl]-[1,2,4]triazolo[3,4-f]pyridin-6-yl]thio]phenyl]methyl]urea
1-[5-tert-butyl-2-(3-chloro-4-hydroxy-phenyl)pyrazol-3-yl]-3-[2-[[3-[2-(2-hydroxyethylthio)phenyl]-[1,2,4]triazolo[3,4-f]pyridin-6-yl]thio]benzyl]urea

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	fms-related tyrosine kinase 1	Starlite/ChEMBL	References
Homo sapiens	mitogen-activated protein kinase 14	Starlite/ChEMBL	References
Homo sapiens	mitogen-activated protein kinase 11	Starlite/ChEMBL	References
Homo sapiens	misshapen-like kinase 1	Starlite/ChEMBL	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
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
Brugia malayi	Immunoglobulin I-set domain containing protein	Get druggable targets OG5_130320	All targets in OG5_130320
Schistosoma mansoni	protein kinase	Get druggable targets OG5_128641	All targets in OG5_128641
Trypanosoma brucei	mitogen-activated protein kinase 3, putative	Get druggable targets OG5_128610	All targets in OG5_128610
Schistosoma japonicum	Serine/threonine-protein kinase mig-15, putative	Get druggable targets OG5_128641	All targets in OG5_128641
Schistosoma japonicum	IPR000437,Prokaryotic membrane lipoprotein lipid attachment site,domain-containing	Get druggable targets OG5_128641	All targets in OG5_128641
Echinococcus granulosus	protein kinase	Get druggable targets OG5_128641	All targets in OG5_128641
Onchocerca volvulus	Tyrosine kinase homolog	Get druggable targets OG5_130320	All targets in OG5_130320
Trypanosoma congolense	mitogen-activated protein kinase 3, putative	Get druggable targets OG5_128610	All targets in OG5_128610
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128641	All targets in OG5_128641
Echinococcus granulosus	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
Candida albicans	MAP kinase involved in osmoregulation	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
Brugia malayi	probable protein kinase	Get druggable targets OG5_128641	All targets in OG5_128641
Schistosoma japonicum	Serine/threonine-protein kinase mig-15, putative	Get druggable targets OG5_128641	All targets in OG5_128641
Trypanosoma brucei gambiense	mitogen-activated protein kinase 3, putative	Get druggable targets OG5_128610	All targets in OG5_128610
Echinococcus multilocularis		Get druggable targets OG5_128641	All targets in OG5_128641
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
Loa Loa (eye worm)	TK/KIN16 protein kinase	Get druggable targets OG5_130320	All targets in OG5_130320
Schistosoma japonicum	Mitogen-activated protein kinase kinase kinase kinase 4, putative	Get druggable targets OG5_128641	All targets in OG5_128641
Schistosoma japonicum	ko:K08282 non-specific serine/threonine protein kinase [EC2.7.11.1], putative	Get druggable targets OG5_128641	All targets in OG5_128641
Echinococcus granulosus	mitogen activated protein kinase 11	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 mansoni	protein kinase	Get druggable targets OG5_128641	All targets in OG5_128641
Loa Loa (eye worm)	STE/STE20/MSN protein kinase	Get druggable targets OG5_128641	All targets in OG5_128641
Leishmania braziliensis	mitogen-activated protein kinase 3, putative,map kinase 3, putative	Get druggable targets OG5_128610	All targets in OG5_128610
Onchocerca volvulus		Get druggable targets OG5_130320	All targets in OG5_130320
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
Leishmania major	mitogen-activated protein kinase 3, putative,map kinase 3, putative	Get druggable targets OG5_128610	All targets in OG5_128610
Echinococcus granulosus	serine:threonine protein kinase mig 15	Get druggable targets OG5_128641	All targets in OG5_128641
Leishmania infantum	mitogen-activated protein kinase 3, putative,map 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 11	364 aa	361 aa	33.0 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	Serine/threonine-protein kinase Genghis Khan	0.0032	0.0751	0.0611
Loa Loa (eye worm)	hypothetical protein	0.003	0.07	0.07
Schistosoma mansoni	mitogen-activated protein kinase kinase kinase 3 mapkkk3 mekk3	0.003	0.07	0.1808
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0426	0.0426
Echinococcus multilocularis	mitogen activated protein kinase kinase kinase	0.0032	0.0751	0.0611
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.0227	0.737	0.737
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0149	0.0149
Echinococcus multilocularis	mitogen activated protein kinase 14	0.0305	1	1
Brugia malayi	Protein kinase domain containing protein	0.0032	0.0751	0.0611
Schistosoma mansoni	protein kinase	0.0074	0.217	0.663
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0149	0.0149
Schistosoma mansoni	serine/threonine protein kinase	0.0032	0.0751	0.1973
Brugia malayi	probable protein kinase	0.0104	0.3198	0.3095
Loa Loa (eye worm)	CMGC/MAPK/P38 protein kinase	0.0305	1	1
Loa Loa (eye worm)	hypothetical protein	0.003	0.07	0.07
Brugia malayi	hypothetical protein	0.003	0.07	0.056
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0149	0.0149
Echinococcus granulosus	protein kinase	0.0074	0.217	0.2052
Echinococcus granulosus	mitogen activated protein kinase kinase kinase	0.0032	0.0751	0.0611
Schistosoma mansoni	serine/threonine protein kinase	0.0032	0.0751	0.1973
Loa Loa (eye worm)	hypothetical protein	0.003	0.07	0.07
Echinococcus granulosus	neurotracting:lsamp:neurotrimin:obcam	0.0019	0.0304	0.0158
Schistosoma mansoni	protein kinase	0.0104	0.3198	1
Trypanosoma cruzi	mitogen-activated protein kinase 3, putative	0.0305	1	1
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0426	0.0426
Echinococcus granulosus	GTPase activating Rap:RanGAP domain 3	0.003	0.07	0.056
Echinococcus granulosus	neuroglian	0.0018	0.0271	0.0123
Leishmania major	mitogen-activated protein kinase 3, putative,map kinase 3, putative	0.0305	1	0.5
Schistosoma mansoni	protein kinase	0.0032	0.0751	0.1973
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0149	0.0149
Echinococcus granulosus	mitogen activated protein kinase kinase kinase	0.0032	0.0751	0.0611
Echinococcus multilocularis	serine:threonine protein kinase MRCK beta	0.0032	0.0751	0.0611
Schistosoma mansoni	rap gtpase-activating protein	0.003	0.07	0.1808
Echinococcus granulosus	mitogen activated protein kinase 14	0.0305	1	1
Onchocerca volvulus	Tyrosine kinase homolog	0.0212	0.686	1
Echinococcus multilocularis	neuroglian	0.0018	0.0271	0.0123
Echinococcus granulosus	twitchin	0.0019	0.0321	0.0175
Trypanosoma brucei	mitogen-activated protein kinase 3, putative	0.0305	1	1
Echinococcus multilocularis	roundabout 2	0.0022	0.0426	0.0281
Echinococcus granulosus	Vam6:Vps39 protein	0.003	0.07	0.056
Schistosoma mansoni	cell adhesion molecule	0.0019	0.0304	0.0509
Trypanosoma cruzi	mitogen-activated protein kinase 3, putative	0.0305	1	1
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0227	0.737	0.733
Loa Loa (eye worm)	STE/STE20/MSN protein kinase	0.0074	0.217	0.217
Echinococcus multilocularis	mitogen activated protein kinase 14	0.0305	1	1
Echinococcus multilocularis	mitogen activated protein kinase 11	0.0305	1	1
Schistosoma mansoni	hypothetical protein	0.003	0.07	0.1808
Echinococcus granulosus	roundabout 2	0.0022	0.0426	0.0281
Echinococcus multilocularis	mitogen activated protein kinase 11	0.0305	1	1
Brugia malayi	Temporarily assigned gene name protein 59	0.003	0.07	0.056
Schistosoma mansoni	mitogen-activated protein kinase kinase kinase 3 mapkkk3 mekk3	0.003	0.07	0.1808
Echinococcus granulosus	mitogen activated protein kinase 11	0.0305	1	1
Echinococcus multilocularis	mitogen activated protein kinase kinase kinase	0.0032	0.0751	0.0611
Schistosoma mansoni	vam6/vps39 related	0.003	0.07	0.1808
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0149	0.0149
Schistosoma mansoni	nephrin	0.0018	0.0271	0.0399
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0304	0.0304
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0149	0.0149
Loa Loa (eye worm)	hypothetical protein	0.0102	0.3148	0.3148
Echinococcus granulosus	serine:threonine protein kinase mig 15	0.0102	0.3148	0.3044
Echinococcus multilocularis	GTPase activating Rap:RanGAP domain 3	0.003	0.07	0.056
Echinococcus multilocularis		0.0074	0.217	0.2052
Loa Loa (eye worm)	STE/STE20/KHS protein kinase	0.0032	0.0751	0.0751
Onchocerca volvulus		0.0208	0.6738	0.9803

Activities

Activity type	Activity value	Assay description	Source	Reference
Drug metabolism (ADMET)		Drug metabolism in human hepatocytes in the presence of CYP3A4 inhibitor ketoconazole	ChEMBL.	21888439
IC50 (functional)	= 0.88 nM	Antiinflammatory activity in LPS-stimulated human isolated PBMC assessed as inhibition of TNFalpha preincubated for 40 mins prior to LPS-challenge by ELISA in the presence of 5 uM ATP	ChEMBL.	21888439
IC50 (functional)	= 1.7 nM	Antiinflammatory activity in LPS-stimulated human isolated PBMC assessed as inhibition of TNFalpha production preincubated for 1 hr prior to LPS-challenge by ELISA	ChEMBL.	21888439
IC50 (binding)	= 6 nM	Inhibition of MINK	ChEMBL.	21888439
IC50 (binding)	= 23 nM	Inhibition of p38beta MAPK	ChEMBL.	21888439
IC50 (binding)	= 0.89 uM	Inhibition of human VEGFR1	ChEMBL.	21888439
Inhibition (binding)		Inhibition of rat p38alpha MAPK	ChEMBL.	21888439
Inhibition (ADMET)		Inhibition of CYP2D6	ChEMBL.	21888439
Inhibition (ADMET)		Inhibition of CYP2C9	ChEMBL.	21888439
Inhibition (ADMET)		Inhibition of CYP3A4	ChEMBL.	21888439
Inhibition (ADMET)		Inhibition of CYP2C19	ChEMBL.	21888439
Inhibition (ADMET)		Inhibition of CYP1A2	ChEMBL.	21888439
Inhibition (binding)	= 46 %	Inhibition of human ERG at 10 uM by patch clamp assay	ChEMBL.	21888439
Kd (binding)	= 0.001 nM	Binding affinity to human p38alpha MAPK by surface plasmon resonance method	ChEMBL.	21888439
T1/2 (binding)	= 80 hr	Binding affinity to p38alpha MAPK assessed as half life by surface plasmon resonance method	ChEMBL.	21888439

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	21888439

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: CHEMBL1938400

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 1562404