TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 460.571 | Formula: C26H32N6O2
H donors: 2 H acceptors: 3 LogP: 2.46 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: CN(C[C@@H](N(C(=O)N1Cc2c(C1(C)C)[nH]nc2NC(=O)c1ccccc1)C)c1ccccc1)C
InChi: 1S/C26H32N6O2/c1-26(2)22-20(23(29-28-22)27-24(33)19-14-10-7-11-15-19)16-32(26)25(34)31(5)21(17-30(3)4)18-12-8-6-9-13-18/h6-15,21H,16-17H2,1-5H3,(H2,27,28,29,33)/t21-/m1/s1
InChiKey: MRJFTMYNZOOJMT-OAQYLSRUSA-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

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	p21 protein (Cdc42/Rac)-activated kinase 4	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	serine:threonine protein kinase PAK 4	Get druggable targets OG5_131977	All targets in OG5_131977
Echinococcus multilocularis	serine:threonine protein kinase PAK 4	Get druggable targets OG5_131977	All targets in OG5_131977
Brugia malayi	serine/threonine-protein kinase PAK 7	Get druggable targets OG5_131977	All targets in OG5_131977
Loa Loa (eye worm)	STE/STE20/PAKB protein kinase	Get druggable targets OG5_131977	All targets in OG5_131977

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	cyclin dependent kinase 5	0.0052	0.1427	0.1091
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0047	0.1249	0.0905
Loa Loa (eye worm)	CMGC/CDK/CDK5 protein kinase	0.0052	0.1427	0.1091
Brugia malayi	Protein kinase domain containing protein	0.0052	0.1427	0.1662
Entamoeba histolytica	protein kinase, putative	0.002	0.0407	0.0276
Giardia lamblia	GTP-binding nuclear protein RAN/TC4	0.0023	0.0494	0.0857
Loa Loa (eye worm)	GTP-binding nuclear protein RAN/TC4	0.0023	0.0494	0.0121
Toxoplasma gondii	HEAT repeat-containing protein	0.0031	0.0747	0.2706
Trypanosoma cruzi	importin beta-1 subunit, putative	0.0025	0.0566	0.0768
Entamoeba histolytica	protein kinase, putative	0.002	0.0407	0.0276
Schistosoma mansoni	ran	0.0023	0.0494	0.0121
Plasmodium vivax	protein kinase Crk2	0.0052	0.1427	1
Echinococcus granulosus	serine:threonine protein kinase PAK 3	0.002	0.0407	0.003
Entamoeba histolytica	Ran family GTPase	0.0023	0.0494	0.1109
Trichomonas vaginalis	STE family protein kinase	0.002	0.0407	0.0276
Giardia lamblia	Kinase, CMGC CDK	0.0052	0.1427	1
Entamoeba histolytica	protein kinase, putative	0.002	0.0407	0.0276
Echinococcus granulosus	GTP binding nuclear protein Ran	0.0023	0.0494	0.0121
Brugia malayi	RNA, U transporter 1	0.0087	0.251	0.3377
Entamoeba histolytica	protein kinase, putative	0.002	0.0407	0.0276
Schistosoma mansoni	protein kinase	0.002	0.0407	0.003
Trichomonas vaginalis	CMGC family protein kinase	0.0052	0.1427	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.1249	0.0905
Plasmodium falciparum	protein kinase 5	0.0052	0.1427	1
Leishmania major	importin beta-1 subunit, putative	0.0025	0.0566	0.0768
Entamoeba histolytica	cell division protein kinase 2, putative	0.0052	0.1427	1
Echinococcus multilocularis	PAK box P21 Rho binding	0.002	0.0407	0.003
Echinococcus multilocularis	p21 activated protein kinase 1 Dpak1	0.002	0.0407	0.003
Trypanosoma brucei	importin beta-1 subunit, putative	0.0031	0.0747	0.5231
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.1249	0.0905
Trichomonas vaginalis	STE family protein kinase	0.002	0.0407	0.0276
Leishmania major	cell division related protein kinase 2,cdc2-related kinase	0.0052	0.1427	1
Plasmodium vivax	importin-beta 2, putative	0.0031	0.0747	0.2706
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0025	0.0566	0.1791
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0047	0.1249	0.0905
Trypanosoma cruzi	cdc2-related kinase 1	0.0052	0.1427	1
Leishmania major	cell division protein kinase 2,cdc2-related kinase	0.0052	0.1427	1
Trypanosoma cruzi	cdc2-related kinase 3	0.0052	0.1427	1
Schistosoma mansoni	serine/threonine protein kinase	0.0052	0.1427	0.1091
Entamoeba histolytica	p21-activated kinase	0.002	0.0407	0.0276
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0025	0.0566	0.1791
Trypanosoma cruzi	cdc2-related kinase 3	0.0052	0.1427	1
Schistosoma mansoni	hypothetical protein	0.0188	0.5664	0.5494
Trichomonas vaginalis	importin beta-1, putative	0.0025	0.0566	0.1791
Trichomonas vaginalis	CMGC family protein kinase	0.0052	0.1427	1
Echinococcus granulosus	cyclin dependent kinase 1	0.0052	0.1427	0.1091
Plasmodium falciparum	importin beta, putative	0.0031	0.0747	0.2706
Echinococcus granulosus	serine:threonine protein kinase PAK 3	0.002	0.0407	0.003
Echinococcus multilocularis	geminin	0.0188	0.5664	0.5494
Schistosoma mansoni	protein kinase	0.002	0.0407	0.003
Echinococcus granulosus	5'partial\|cyclin dependent kinase 1	0.0052	0.1427	0.1091
Toxoplasma gondii	cell-cycle-associated protein kinase CDK, putative	0.0052	0.1427	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0047	0.1249	0.1379
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0047	0.1249	0.0905
Echinococcus granulosus	cyclin dependent kinase	0.0052	0.1427	0.1091
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.0052	0.1427	0.1091
Echinococcus multilocularis	cyclin dependent kinase	0.0052	0.1427	0.1091
Trichomonas vaginalis	STE family protein kinase	0.002	0.0407	0.0276
Brugia malayi	cell division control protein 2 homolog	0.0052	0.1427	0.1662
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0747	0.0383
Entamoeba histolytica	cell division protein kinase 2, putative	0.0052	0.1427	1
Schistosoma mansoni	hypothetical protein	0.0188	0.5664	0.5494
Schistosoma mansoni	protein kinase	0.002	0.0407	0.003
Brugia malayi	serine/threonine-protein kinase PAK 7	0.0221	0.6691	1
Echinococcus granulosus	p21 activated protein kinase 1 Dpak1	0.002	0.0407	0.003
Schistosoma mansoni	hypothetical protein	0.0327	1	1
Echinococcus granulosus	geminin	0.0188	0.5664	0.5494
Loa Loa (eye worm)	STE/STE20/PAKB protein kinase	0.0221	0.6691	0.6561
Schistosoma mansoni	importin beta-1	0.0031	0.0747	0.0383
Echinococcus multilocularis	GTP binding nuclear protein Ran	0.0023	0.0494	0.0121
Echinococcus multilocularis	serine:threonine protein kinase PAK 3	0.002	0.0407	0.003
Echinococcus multilocularis	snurportin 1	0.0327	1	1
Echinococcus granulosus	serine:threonine protein kinase PAK 4	0.0202	0.6104	0.5951
Echinococcus multilocularis	cyclin dependent kinase 1	0.0052	0.1427	0.1091
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0327	1	1
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.0052	0.1427	0.1091
Echinococcus granulosus	importin subunit beta 1	0.0031	0.0747	0.0383
Trichomonas vaginalis	CMGC family protein kinase	0.0052	0.1427	1
Trypanosoma cruzi	cdc2-related kinase 1	0.0052	0.1427	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.1249	0.0905
Echinococcus granulosus	cyclin dependent kinase 5	0.0052	0.1427	0.1091
Echinococcus multilocularis	cyclin dependent kinase 1	0.0052	0.1427	0.1091
Echinococcus multilocularis	serine:threonine protein kinase PAK 4	0.0202	0.6104	0.5951
Trypanosoma brucei	GTP-binding nuclear protein rtb2, putative	0.0023	0.0494	0.3462
Loa Loa (eye worm)	hypothetical protein	0.0052	0.1398	0.106
Brugia malayi	GTP-binding nuclear protein RAN/TC4	0.0023	0.0494	0.0184
Echinococcus multilocularis	importin subunit beta 1	0.0031	0.0747	0.0383
Trichomonas vaginalis	STE family protein kinase	0.002	0.0407	0.0276
Echinococcus multilocularis	serine:threonine protein kinase PAK 3	0.002	0.0407	0.003
Trichomonas vaginalis	ran, putative	0.0023	0.0494	0.1109
Brugia malayi	Protein kinase domain	0.002	0.0407	0.0046
Schistosoma mansoni	ran	0.0023	0.0494	0.0121
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0047	0.1249	0.0905
Giardia lamblia	Kinase, CMGC CDK	0.0052	0.1427	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0047	0.1249	0.0905
Entamoeba histolytica	hypothetical protein	0.0025	0.0566	0.1791
Trichomonas vaginalis	STE family protein kinase	0.002	0.0407	0.0276
Trypanosoma brucei	cdc2-related kinase 3	0.0052	0.1427	1
Trypanosoma brucei	importin beta-1 subunit, putative	0.0031	0.0747	0.5231
Brugia malayi	Importin beta-1 subunit	0.0031	0.0747	0.0584
Schistosoma mansoni	serine/threonine protein kinase	0.0052	0.1427	0.1091
Trypanosoma brucei	cdc2-related kinase 1	0.0052	0.1427	1

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (binding)		Inhibition of PAK4-mediated GEF-H1 phosphorylation at Ser810 by cell based assay	ChEMBL.	22554206
Ki (binding)	= 0.512 uM	Inhibition of PAK4	ChEMBL.	22554206

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: CHEMBL2064559

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 1670154