TDR Targets

Basic information

Technical information

TDR Targets ID: 342217
Name: 3-[[2-amino-5-cyano-6-(propan-2-ylamino)pyrim idin-4-yl]amino]-4-methyl-N-(1,2-oxazol-3-yl) benzamide
MW: 392.415 | Formula: C19H20N8O2
H donors: 4 H acceptors: 5 LogP: 3.1 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: N#Cc1c(nc(nc1NC(C)C)N)Nc1cc(ccc1C)C(=O)Nc1nocc1
InChi: 1S/C19H20N8O2/c1-10(2)22-16-13(9-20)17(26-19(21)25-16)23-14-8-12(5-4-11(14)3)18(28)24-15-6-7-29-27-15/h4-8,10H,1-3H3,(H,24,27,28)(H4,21,22,23,25,26)
InChiKey: VXWYKMMJKQFNRP-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

3-[[2-amino-5-cyano-6-(isopropylamino)pyrimidin-4-yl]amino]-N-isoxazol-3-yl-4-methyl-benzamide
3-[[2-amino-5-cyano-6-(isopropylamino)-4-pyrimidinyl]amino]-N-(3-isoxazolyl)-4-methylbenzamide
3-[[2-azanyl-5-cyano-6-(propan-2-ylamino)pyrimidin-4-yl]amino]-4-methyl-N-(1,2-oxazol-3-yl)benzamide

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
Echinococcus multilocularis	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
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
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 11	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
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 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
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
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
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
Leishmania infantum	mitogen-activated protein kinase 3, putative,map 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

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
Echinococcus multilocularis	roundabout 2	0.0028	0.0853	0.0853
Loa Loa (eye worm)	hypothetical protein	0.0065	0.3553	0.3553
Brugia malayi	Peroxidasin	0.0028	0.0853	0.0853
Echinococcus multilocularis	mitogen activated protein kinase 11	0.0152	1	1
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0028	0.0853	0.0853
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0028	0.0853	0.0853
Echinococcus multilocularis	mitogen activated protein kinase 14	0.0152	1	1
Echinococcus granulosus	tyrosine protein kinase otk	0.0028	0.0853	0.0853
Echinococcus granulosus	defective proboscis extension response	0.0049	0.2371	0.2371
Echinococcus multilocularis	roundabout 2	0.0077	0.4479	0.4479
Schistosoma mansoni	vesicular amine transporter	0.0049	0.2371	0.5622
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0853	0.0853
Brugia malayi	Prion-like-	0.0028	0.0853	0.0853
Schistosoma mansoni	defective proboscis extension response (dpr)-related	0.0049	0.2371	0.5622
Echinococcus multilocularis	neurotracting:lsamp:neurotrimin:obcam	0.0028	0.0853	0.0853
Schistosoma mansoni	Neurotrimin precursor (hNT)	0.0049	0.2371	0.5622
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0028	0.0853	0.0853
Trypanosoma cruzi	mitogen-activated protein kinase 3, putative	0.0152	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0853	0.0853
Echinococcus granulosus	peroxidasin	0.0028	0.0853	0.0853
Echinococcus granulosus	neuroglian	0.0028	0.0853	0.0853
Schistosoma mansoni	nephrin	0.0062	0.3297	0.9052
Loa Loa (eye worm)	hypothetical protein	0.0049	0.2371	0.2371
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0028	0.0853	0.0853
Echinococcus multilocularis	Immunoglobulin	0.0049	0.2371	0.2371
Brugia malayi	hypothetical protein	0.0049	0.2371	0.2371
Loa Loa (eye worm)	hypothetical protein	0.0077	0.4479	0.4479
Loa Loa (eye worm)	hypothetical protein	0.0049	0.2371	0.2371
Echinococcus multilocularis	mitogen activated protein kinase 11	0.0152	1	1
Loa Loa (eye worm)	hypothetical protein	0.0049	0.2371	0.2371
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0028	0.0853	0.0853
Echinococcus multilocularis	tyrosine protein kinase otk	0.0028	0.0853	0.0853
Brugia malayi	Fibronectin type III domain containing protein	0.0049	0.2371	0.2371
Onchocerca volvulus	Basement membrane proteoglycan homolog	0.0028	0.0853	1
Echinococcus granulosus	neuroglian	0.0062	0.3297	0.3297
Echinococcus granulosus	Immunoglobulin	0.0049	0.2371	0.2371
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0028	0.0853	0.0853
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0028	0.0853	0.0853
Echinococcus multilocularis	basement membrane specific heparan sulfate	0.0049	0.2371	0.2371
Loa Loa (eye worm)	hypothetical protein	0.0049	0.2371	0.2371
Loa Loa (eye worm)	hypothetical protein	0.0077	0.4479	0.4479
Leishmania major	mitogen-activated protein kinase 3, putative,map kinase 3, putative	0.0152	1	0.5
Echinococcus granulosus	roundabout 2	0.0028	0.0853	0.0853
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0028	0.0853	0.0853
Loa Loa (eye worm)	hypothetical protein	0.0049	0.2371	0.2371
Echinococcus multilocularis	receptor type tyrosine protein phosphatase F	0.0028	0.0853	0.0853
Schistosoma mansoni	tyrosine kinase	0.0033	0.1182	0.122
Schistosoma mansoni	cell adhesion molecule	0.0065	0.3553	1
Echinococcus multilocularis	mitogen activated protein kinase 14	0.0152	1	1
Echinococcus granulosus	roundabout 2	0.0028	0.0853	0.0853
Echinococcus granulosus	roundabout 2	0.0077	0.4479	0.4479
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.0069	0.3883	0.3883
Loa Loa (eye worm)	CMGC/MAPK/P38 protein kinase	0.0152	1	1
Echinococcus granulosus	neurotracting:lsamp:neurotrimin:obcam	0.0065	0.3553	0.3553
Echinococcus multilocularis	peroxidasin	0.0028	0.0853	0.0853
Loa Loa (eye worm)	CAMK/MLCK protein kinase	0.0029	0.0894	0.0894
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0049	0.2371	0.2371
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0853	0.0853
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0853	0.0853
Trypanosoma cruzi	mitogen-activated protein kinase 3, putative	0.0152	1	0.5
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0028	0.0853	0.0853
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0028	0.0853	0.0853
Loa Loa (eye worm)	hypothetical protein	0.0049	0.2371	0.2371
Echinococcus granulosus	twitchin	0.0062	0.3338	0.3338
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0853	0.0853
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0853	0.0853
Echinococcus multilocularis	Immunoglobulin	0.0049	0.2371	0.2371
Trypanosoma brucei	mitogen-activated protein kinase 3, putative	0.0152	1	0.5
Echinococcus granulosus	hemicentin 1	0.0028	0.0853	0.0853
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0853	0.0853
Echinococcus granulosus	contactin	0.0028	0.0853	0.0853
Echinococcus multilocularis	neuroglian	0.0028	0.0853	0.0853
Echinococcus multilocularis	lachesin	0.0028	0.0853	0.0853
Echinococcus multilocularis	neuroglian	0.0062	0.3297	0.3297
Echinococcus granulosus	mitogen activated protein kinase 14	0.0152	1	1
Echinococcus granulosus	lachesin	0.0028	0.0853	0.0853
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0028	0.0853	0.0853
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0028	0.0853	0.0853
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0853	0.0853
Echinococcus multilocularis	hemicentin 1	0.0028	0.0853	0.0853
Echinococcus multilocularis	hemicentin 1	0.0028	0.0853	0.0853
Echinococcus multilocularis	contactin neuroglian septate junction protein	0.0028	0.0853	0.0853
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0069	0.3883	0.3883
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0028	0.0853	0.0853
Echinococcus granulosus	mitogen activated protein kinase 11	0.0152	1	1
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0028	0.0853	0.0853
Echinococcus multilocularis	roundabout 2	0.0028	0.0853	0.0853
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0028	0.0853	0.0853

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 18 uM	Concentration required to inhibit LPS-induced TNFalpha production in human peripheral blood mononuclear cells; n=3	ChEMBL.	16190753
IC50 (functional)	= 18 uM	Concentration required to inhibit LPS-induced TNFalpha production in human peripheral blood mononuclear cells; n=3	ChEMBL.	16190753
Ki (binding)	= 0.057 nM	Binding affinity for human p38 MAP kinase expressed in E. coli using [gamma-33P]-ATP; n=4	ChEMBL.	16190753
Ki (binding)	= 0.057 nM	Binding affinity for human p38 MAP kinase expressed in E. coli using [gamma-33P]-ATP; n=4	ChEMBL.	16190753

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	16190753

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: 11710888

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 342217