TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 803.01 | Formula: C33H42N10O6S4
H donors: 6 H acceptors: 10 LogP: 6.1 Rotable bonds: 20
Rule of 5 violations (Lipinski): 3
SMILES: CC(=O)Nn1c(SCSc2nnc(n2NC(=O)C)Cc2c(NCCC(=O)O)sc3c2CCCC3)nnc1Cc1c(NCCC(=O)O)sc2c1CCCC2
InChi: 1S/C33H42N10O6S4/c1-18(44)40-42-26(15-22-20-7-3-5-9-24(20)52-30(22)34-13-11-28(46)47)36-38-32(42)50-17-51-33-39-37-27(43(33)41-19(2)45)16-23-21-8-4-6-10-25(21)53-31(23)35-14-12-29(48)49/h34-35H,3-17H2,1-2H3,(H,40,44)(H,41,45)(H,46,47)(H,48,49)
InChiKey: QHTWDGUIDGQFLU-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

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	cyclin-dependent kinase 5	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	cyclin dependent kinase	Get druggable targets OG5_126712	All targets in OG5_126712
Leishmania major	cell division related protein kinase 2,cdc2-related kinase	Get druggable targets OG5_126712	All targets in OG5_126712
Leishmania mexicana	cell division related protein kinase 2,cdc2-related kinase	Get druggable targets OG5_126712	All targets in OG5_126712
Trypanosoma brucei	cdc2-related kinase 1	Get druggable targets OG5_126712	All targets in OG5_126712
Echinococcus multilocularis	cyclin dependent kinase 5	Get druggable targets OG5_126712	All targets in OG5_126712
Plasmodium berghei	cdc2-related kinase 2	Get druggable targets OG5_126712	All targets in OG5_126712
Schistosoma mansoni	serine/threonine protein kinase	Get druggable targets OG5_126712	All targets in OG5_126712
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126712	All targets in OG5_126712
Leishmania donovani	cdc2-related kinase 3, putative	Get druggable targets OG5_126712	All targets in OG5_126712
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	Get druggable targets OG5_126712	All targets in OG5_126712
Loa Loa (eye worm)	CMGC/CDK/CDK5 protein kinase	Get druggable targets OG5_126712	All targets in OG5_126712
Plasmodium falciparum	protein kinase 5	Get druggable targets OG5_126712	All targets in OG5_126712
Plasmodium yoelii	cdc2-related kinase 2	Get druggable targets OG5_126712	All targets in OG5_126712
Trichomonas vaginalis	CMGC family protein kinase	Get druggable targets OG5_126712	All targets in OG5_126712
Echinococcus granulosus	cyclin dependent kinase	Get druggable targets OG5_126712	All targets in OG5_126712
Giardia lamblia	Kinase, CMGC CDK	Get druggable targets OG5_126712	All targets in OG5_126712
Leishmania braziliensis	cell division related protein kinase 2,cdc2-related kinase	Get druggable targets OG5_126712	All targets in OG5_126712
Schistosoma mansoni	serine/threonine protein kinase	Get druggable targets OG5_126712	All targets in OG5_126712
Leishmania infantum	cell division related protein kinase 2,cdc2-related kinase	Get druggable targets OG5_126712	All targets in OG5_126712
Echinococcus granulosus	cyclin dependent kinase 5	Get druggable targets OG5_126712	All targets in OG5_126712
Brugia malayi	Protein kinase domain containing protein	Get druggable targets OG5_126712	All targets in OG5_126712
Trichomonas vaginalis	CMGC family protein kinase	Get druggable targets OG5_126712	All targets in OG5_126712
Plasmodium vivax	protein kinase Crk2	Get druggable targets OG5_126712	All targets in OG5_126712
Toxoplasma gondii	cell-cycle-associated protein kinase CDK, putative	Get druggable targets OG5_126712	All targets in OG5_126712
Cryptosporidium parvum	Cdc2-like CDK2/CDC28 like protein kinase	Get druggable targets OG5_126712	All targets in OG5_126712
Trypanosoma cruzi	cdc2-related kinase 3	Get druggable targets OG5_126712	All targets in OG5_126712
Trypanosoma cruzi	cdc2-related kinase 1	Get druggable targets OG5_126712	All targets in OG5_126712
Schistosoma japonicum	ko:K02087 cyclin-dependent kinase 1, putative	Get druggable targets OG5_126712	All targets in OG5_126712
Brugia malayi	cell division control protein 2 homolog	Get druggable targets OG5_126712	All targets in OG5_126712
Echinococcus granulosus	cyclin dependent kinase 1	Get druggable targets OG5_126712	All targets in OG5_126712
Entamoeba histolytica	cell division protein kinase 2, putative	Get druggable targets OG5_126712	All targets in OG5_126712
Echinococcus multilocularis	cyclin dependent kinase 1	Get druggable targets OG5_126712	All targets in OG5_126712
Trypanosoma brucei gambiense	cell division protein kinase 2 homolog 1,cdc2- like protein kinase, putative	Get druggable targets OG5_126712	All targets in OG5_126712
Trichomonas vaginalis	CMGC family protein kinase	Get druggable targets OG5_126712	All targets in OG5_126712
Leishmania donovani	cell division protein kinase 2	Get druggable targets OG5_126712	All targets in OG5_126712
Plasmodium knowlesi	Cell division control protein 2 homolog	Get druggable targets OG5_126712	All targets in OG5_126712
Trypanosoma cruzi	cdc2-related kinase 1	Get druggable targets OG5_126712	All targets in OG5_126712
Entamoeba histolytica	cell division protein kinase 2, putative	Get druggable targets OG5_126712	All targets in OG5_126712
Babesia bovis	cell division control protein 2, putative	Get druggable targets OG5_126712	All targets in OG5_126712
Cryptosporidium hominis	cdc2-like protein kinase	Get druggable targets OG5_126712	All targets in OG5_126712
Echinococcus granulosus	5'partial\|cyclin dependent kinase 1	Get druggable targets OG5_126712	All targets in OG5_126712
Trypanosoma cruzi	cdc2-related kinase 3	Get druggable targets OG5_126712	All targets in OG5_126712
Trypanosoma brucei	cdc2-related kinase 3	Get druggable targets OG5_126712	All targets in OG5_126712
Neospora caninum	CMGC kinase, CDK family TgPK2, putative	Get druggable targets OG5_126712	All targets in OG5_126712
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	Get druggable targets OG5_126712	All targets in OG5_126712
Leishmania braziliensis	cell division protein kinase 2,cdc2-related kinase	Get druggable targets OG5_126712	All targets in OG5_126712
Theileria parva	cell division control protein 2 related kinase	Get druggable targets OG5_126712	All targets in OG5_126712
Trypanosoma brucei gambiense	cell division related protein kinase 2, putative,CDC2-related protein kinase	Get druggable targets OG5_126712	All targets in OG5_126712
Giardia lamblia	Kinase, CMGC CDK	Get druggable targets OG5_126712	All targets in OG5_126712
Trypanosoma congolense	cdc2-related kinase 3, putative	Get druggable targets OG5_126712	All targets in OG5_126712
Leishmania major	cell division protein kinase 2,cdc2-related kinase	Get druggable targets OG5_126712	All targets in OG5_126712
Schistosoma japonicum	ko:K02090 cyclin-dependent kinase 5, putative	Get druggable targets OG5_126712	All targets in OG5_126712
Trypanosoma congolense	cdc2-related kinase 1, putative	Get druggable targets OG5_126712	All targets in OG5_126712
Echinococcus multilocularis	cyclin dependent kinase 1	Get druggable targets OG5_126712	All targets in OG5_126712
Candida albicans	Protein kinase that can substitute for S. cerevisiae CDC28 (YBR160W) main cell cycle cyclin-dependent kinase	Get druggable targets OG5_126712	All targets in OG5_126712
Candida albicans	Protein kinase that can substitute for S. cerevisiae CDC28 (YBR160W) main cell cycle cyclin-dependent kinase	Get druggable targets OG5_126712	All targets in OG5_126712
Leishmania infantum	cell division protein kinase 2,cdc2-related kinase	Get druggable targets OG5_126712	All targets in OG5_126712
Leishmania mexicana	cell division protein kinase 2,cdc2-related kinase	Get druggable targets OG5_126712	All targets in OG5_126712

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	cyclin-dependent kinase 5	260 aa	307 aa	28.3 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.002	0.0316	0.2092
Leishmania major	cell division related protein kinase 2,cdc2-related kinase	0.0052	0.1512	0.3913
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.002	0.0316	0.0316
Echinococcus multilocularis	cyclin dependent kinase 1	0.0052	0.1512	0.1512
Trichomonas vaginalis	PIKK family atypical protein kinase	0.002	0.0316	0.2092
Schistosoma mansoni	serine/threonine protein kinase	0.0052	0.1512	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.002	0.0316	0.2092
Giardia lamblia	Kinase, CMGC CDK	0.0052	0.1512	1
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0012	0.0047	0.0309
Trichomonas vaginalis	PIKK family atypical protein kinase	0.002	0.0316	0.2092
Trypanosoma cruzi	cdc2-related kinase 1	0.0052	0.1512	0.4677
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.0052	0.1512	1
Echinococcus granulosus	cyclin dependent kinase 5	0.0052	0.1512	0.1512
Trichomonas vaginalis	PIKK family atypical protein kinase	0.002	0.0316	0.2092
Trichomonas vaginalis	conserved hypothetical protein	0.0012	0.0047	0.0309
Trichomonas vaginalis	PIKK family atypical protein kinase	0.002	0.0316	0.2092
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.002	0.0316	0.0978
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.0052	0.1512	1
Trichomonas vaginalis	CMGC family protein kinase	0.0052	0.1512	1
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.002	0.0316	0.0316
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.0012	0.0047	0.0309
Giardia lamblia	Kinase, CMGC CDK	0.0052	0.1512	1
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.002	0.0316	0.2092
Trichomonas vaginalis	PIKK family atypical protein kinase	0.002	0.0316	0.2092
Trypanosoma cruzi	cdc2-related kinase 1	0.0052	0.1512	0.4677
Brugia malayi	Protein kinase domain containing protein	0.0052	0.1512	1
Echinococcus granulosus	cyclin dependent kinase	0.0052	0.1512	0.1512
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.002	0.0316	0.0316
Trichomonas vaginalis	PIKK family atypical protein kinase	0.002	0.0316	0.2092
Plasmodium vivax	protein kinase Crk2	0.0052	0.1512	0.5
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.002	0.0316	0.2092
Trypanosoma cruzi	hypothetical protein, conserved	0.0099	0.3232	1
Schistosoma mansoni	serine/threonine protein kinase	0.0052	0.1512	1
Echinococcus multilocularis	cyclin dependent kinase 1	0.0052	0.1512	0.1512
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.002	0.0316	0.0978
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.002	0.0316	0.2092
Trypanosoma cruzi	cdc2-related kinase 3	0.0052	0.1512	0.4677
Echinococcus multilocularis	cyclin dependent kinase	0.0052	0.1512	0.1512
Trichomonas vaginalis	PIKK family atypical protein kinase	0.002	0.0316	0.2092
Trichomonas vaginalis	PIKK family atypical protein kinase	0.002	0.0316	0.2092
Echinococcus multilocularis	cyclin dependent kinase 5	0.0052	0.1512	0.1512
Trypanosoma cruzi	cdc2-related kinase 3	0.0052	0.1512	0.4677
Trypanosoma cruzi	target of rapamycin kinase 3	0.002	0.0316	0.0978
Echinococcus granulosus	5'partial\|cyclin dependent kinase 1	0.0052	0.1512	0.1512
Trichomonas vaginalis	PIKK family atypical protein kinase	0.002	0.0316	0.2092
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.002	0.0316	0.2092
Trypanosoma brucei	cdc2-related kinase 1	0.0052	0.1512	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.002	0.0316	0.2092
Trichomonas vaginalis	CMGC family protein kinase	0.0052	0.1512	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.002	0.0316	0.2092
Trypanosoma brucei	cdc2-related kinase 3	0.0052	0.1512	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.002	0.0316	0.2092
Toxoplasma gondii	target of rapamycin (TOR), putative	0.002	0.0316	0.2092
Loa Loa (eye worm)	phosphatidylinositol 3	0.002	0.0316	0.2092
Echinococcus granulosus	cyclin dependent kinase 1	0.0052	0.1512	0.1512
Trichomonas vaginalis	PIKK family atypical protein kinase	0.002	0.0316	0.2092
Trichomonas vaginalis	PIKK family atypical protein kinase	0.002	0.0316	0.2092
Trichomonas vaginalis	PIKK family atypical protein kinase	0.002	0.0316	0.2092
Trichomonas vaginalis	PIKK family atypical protein kinase	0.002	0.0316	0.2092
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.002	0.0316	0.2092
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.002	0.0316	0.2092
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0012	0.0047	0.0309
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.002	0.0316	0.0978
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	0.0282	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.002	0.0316	0.2092
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.002	0.0316	0.2092
Loa Loa (eye worm)	hypothetical protein	0.0052	0.1491	0.9864
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.002	0.0316	0.0316
Leishmania major	hypothetical protein, conserved	0.0103	0.3371	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.002	0.0316	0.2092
Entamoeba histolytica	cell division protein kinase 2, putative	0.0052	0.1512	1
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.002	0.0316	0.0978
Trichomonas vaginalis	PIKK family atypical protein kinase	0.002	0.0316	0.2092
Trichomonas vaginalis	PIKK family atypical protein kinase	0.002	0.0316	0.2092
Trichomonas vaginalis	PIKK family atypical protein kinase	0.002	0.0316	0.2092
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.002	0.0316	0.2092
Trichomonas vaginalis	PIKK family atypical protein kinase	0.002	0.0316	0.2092
Toxoplasma gondii	cell-cycle-associated protein kinase CDK, putative	0.0052	0.1512	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.002	0.0316	0.2092
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0047	0.0309
Trichomonas vaginalis	PIKK family atypical protein kinase	0.002	0.0316	0.2092
Trichomonas vaginalis	PIKK family atypical protein kinase	0.002	0.0316	0.2092
Trichomonas vaginalis	CMGC family protein kinase	0.0052	0.1512	1
Plasmodium falciparum	protein kinase 5	0.0052	0.1512	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.002	0.0316	0.2092
Trichomonas vaginalis	PIKK family atypical protein kinase	0.002	0.0316	0.2092
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.002	0.0316	0.2092
Loa Loa (eye worm)	CMGC/CDK/CDK5 protein kinase	0.0052	0.1512	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.002	0.0316	0.2092
Trichomonas vaginalis	PIKK family atypical protein kinase	0.002	0.0316	0.2092
Brugia malayi	cell division control protein 2 homolog	0.0052	0.1512	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.002	0.0316	0.2092
Leishmania major	cell division protein kinase 2,cdc2-related kinase	0.0052	0.1512	0.3913
Entamoeba histolytica	cell division protein kinase 2, putative	0.0052	0.1512	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 734 nM	Inhibition of CDK5/p25 assessed as [33P]gamma-ATP incorporation into biotinylated PKTPKKAKKL substrate after 60 mins by scintillation counting	ChEMBL.	21420204

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: CHEMBL1796333

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 998980