TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 428.378 | Formula: C20H21N4O5P
H donors: 1 H acceptors: 5 LogP: 3.41 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: CCOP(=O)(c1cccc(c1)Nc1ncnc(c1)c1cccc(c1)[N+](=O)[O-])OCC
InChi: 1S/C20H21N4O5P/c1-3-28-30(27,29-4-2)18-10-6-8-16(12-18)23-20-13-19(21-14-22-20)15-7-5-9-17(11-15)24(25)26/h5-14H,3-4H2,1-2H3,(H,21,22,23)
InChiKey: PTJSRCCTIQSMGD-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 9	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	cyclin dependent kinase 9	Get druggable targets OG5_130531	All targets in OG5_130531
Echinococcus multilocularis	cyclin dependent kinase 9	Get druggable targets OG5_130531	All targets in OG5_130531
Candida albicans	CDC2-related protein kinase	Get druggable targets OG5_130531	All targets in OG5_130531
Brugia malayi	cyclin-dependent kinase 9	Get druggable targets OG5_130531	All targets in OG5_130531
Schistosoma mansoni	kinase	Get druggable targets OG5_130531	All targets in OG5_130531
Schistosoma japonicum	ko:K02211 cyclin-dependent kinase 9, putative	Get druggable targets OG5_130531	All targets in OG5_130531
Schistosoma mansoni	serine/threonine protein kinase	Get druggable targets OG5_130531	All targets in OG5_130531
Echinococcus multilocularis	cyclin dependent kinase 9	Get druggable targets OG5_130531	All targets in OG5_130531
Candida albicans	similar ot C terminus of S. cerevisiae SGV1 (YPR161C)	Get druggable targets OG5_130531	All targets in OG5_130531
Schistosoma japonicum	ko:K02211 cyclin-dependent kinase 9, putative	Get druggable targets OG5_130531	All targets in OG5_130531
Echinococcus granulosus	cyclin dependent kinase 9	Get druggable targets OG5_130531	All targets in OG5_130531
Entamoeba histolytica	protein kinase domain containing protein	Get druggable targets OG5_130531	All targets in OG5_130531
Loa Loa (eye worm)	CMGC/CDK/CDK9 protein kinase	Get druggable targets OG5_130531	All targets in OG5_130531

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 9	372 aa	313 aa	31.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	transcription factor LCR-F1	0.004	0.2503	0.6856
Trichomonas vaginalis	CMGC family protein kinase	0.001	0.0062	0.5
Echinococcus multilocularis	serine:threonine protein kinase haspin	0.001	0.0032	0.0072
Loa Loa (eye worm)	haspin protein kinase	0.001	0.0032	0.0032
Trichomonas vaginalis	CAMK family protein kinase	0.001	0.0062	0.5
Plasmodium vivax	serine/threonine protein kinase KIN, putative	0.001	0.0062	0.5
Trichomonas vaginalis	CAMK family protein kinase	0.001	0.0062	0.5
Trichomonas vaginalis	AGC family protein kinase	0.001	0.0062	0.5
Trichomonas vaginalis	CAMK family protein kinase	0.001	0.0062	0.5
Trichomonas vaginalis	CAMK family protein kinase	0.001	0.0062	0.5
Echinococcus granulosus	cyclin dependent kinase 9	0.0064	0.4414	1
Echinococcus granulosus	serine:threonine protein kinase haspin	0.001	0.0032	0.0072
Trichomonas vaginalis	CAMK family protein kinase	0.001	0.0062	0.5
Entamoeba histolytica	hypothetical protein	0.004	0.2503	0.6828
Loa Loa (eye worm)	MH2 domain-containing protein	0.0134	1	1
Schistosoma mansoni	serine/threonine protein kinase	0.0055	0.365	1
Trichomonas vaginalis	CAMK family protein kinase	0.001	0.0062	0.5
Trichomonas vaginalis	CAMK family protein kinase	0.001	0.0062	0.5
Trichomonas vaginalis	CAMK family protein kinase	0.001	0.0062	0.5
Trypanosoma cruzi	Mitogen-activated protein kinase 10, putative	0.001	0.0062	0.5
Brugia malayi	GSG2	0.001	0.0032	0.0032
Trichomonas vaginalis	CAMK family protein kinase	0.001	0.0062	0.5
Entamoeba histolytica	protein kinase domain containing protein	0.001	0.0062	0.0082
Giardia lamblia	Kinase, CAMK CAMKL	0.001	0.0062	0.5
Trypanosoma cruzi	Mitogen-activated protein kinase 10, putative	0.001	0.0062	0.5
Entamoeba histolytica	cell division protein kinase 2, putative	0.001	0.0062	0.0082
Trichomonas vaginalis	CAMK family protein kinase	0.001	0.0062	0.5
Trichomonas vaginalis	CAMK family protein kinase	0.001	0.0062	0.5
Trichomonas vaginalis	AGC family protein kinase	0.001	0.0062	0.5
Echinococcus granulosus	serine:threonine protein kinase NLK	0.001	0.0062	0.014
Trichomonas vaginalis	CAMK family protein kinase	0.001	0.0062	0.5
Trichomonas vaginalis	CMGC family protein kinase	0.001	0.0062	0.5
Echinococcus granulosus	cyclin dependent kinase 9	0.0055	0.365	0.8271
Trichomonas vaginalis	AGC family protein kinase	0.001	0.0062	0.5
Brugia malayi	Cell division protein kinase 2	0.001	0.0062	0.0062
Echinococcus multilocularis	serine:threonine protein kinase haspin	0.001	0.0032	0.0072
Trichomonas vaginalis	CAMK family protein kinase	0.001	0.0062	0.5
Trichomonas vaginalis	serine/threonine kinase, putative	0.001	0.0062	0.5
Brugia malayi	cyclin-dependent kinase 7 homolog	0.001	0.0062	0.0062
Trichomonas vaginalis	CAMK family protein kinase	0.001	0.0062	0.5
Trichomonas vaginalis	AGC family protein kinase	0.001	0.0062	0.5
Plasmodium vivax	cyclin dependent kinase 7 (cdk7), putative	0.001	0.0062	0.5
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.004	0.2503	0.5671
Trypanosoma cruzi	serine/threonine protein kinase, putative	0.001	0.0062	0.5
Trichomonas vaginalis	CAMK family protein kinase	0.001	0.0062	0.5
Trichomonas vaginalis	CAMK family protein kinase	0.001	0.0062	0.5
Trichomonas vaginalis	CAMK family protein kinase	0.001	0.0062	0.5
Echinococcus multilocularis	cyclin dependent kinase 9	0.0055	0.365	0.8271
Trichomonas vaginalis	CAMK family protein kinase	0.001	0.0062	0.5
Echinococcus granulosus	serine:threonine protein kinase haspin	0.001	0.0032	0.0072
Trichomonas vaginalis	CAMK family protein kinase	0.001	0.0062	0.5
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.004	0.2503	0.5671
Leishmania major	mitogen-activated protein kinase, putative,map kinase-like protein	0.001	0.0062	0.5
Trichomonas vaginalis	CAMK family protein kinase	0.001	0.0062	0.5
Trichomonas vaginalis	CAMK family protein kinase	0.001	0.0062	0.5
Trichomonas vaginalis	AGC family protein kinase	0.001	0.0062	0.5
Schistosoma mansoni	protein kinase	0.001	0.0062	0.0169
Trichomonas vaginalis	CAMK family protein kinase	0.001	0.0062	0.5
Leishmania major	serine/threonine kinase-like protein, putative	0.001	0.0062	0.5
Trichomonas vaginalis	CAMK family protein kinase	0.001	0.0062	0.5
Loa Loa (eye worm)	CMGC/CDK/CDK9 protein kinase	0.0055	0.365	0.365
Trichomonas vaginalis	CAMK family protein kinase	0.001	0.0062	0.5
Schistosoma mansoni	serine/threonine kinase	0.001	0.0062	0.0169
Brugia malayi	Protein kinase domain containing protein	0.001	0.0062	0.0062
Plasmodium falciparum	MO15-related protein kinase	0.001	0.0062	0.5
Echinococcus granulosus	Cell division cycle 2 protein kinase	0.001	0.0062	0.014
Trichomonas vaginalis	CAMK family protein kinase	0.001	0.0062	0.5
Schistosoma mansoni	hypothetical protein	0.004	0.2503	0.6856
Trichomonas vaginalis	CAMK family protein kinase	0.001	0.0062	0.5
Echinococcus multilocularis	cyclin dependent kinase 9	0.0064	0.4414	1
Trichomonas vaginalis	CAMK family protein kinase	0.001	0.0062	0.5
Schistosoma mansoni	kinase	0.0055	0.365	1
Brugia malayi	hypothetical protein	0.004	0.2503	0.2503
Loa Loa (eye worm)	haspin protein kinase	0.001	0.0032	0.0032
Trichomonas vaginalis	CMGC family protein kinase	0.001	0.0062	0.5
Loa Loa (eye worm)	haspin protein kinase	0.001	0.0062	0.0062
Entamoeba histolytica	hypothetical protein	0.004	0.2503	0.6828
Loa Loa (eye worm)	CMGC/CDK/CRK7 protein kinase	0.001	0.0062	0.0062
Brugia malayi	hypothetical protein	0.001	0.0032	0.0032
Entamoeba histolytica	protein kinase domain containing protein	0.0055	0.365	1
Trichomonas vaginalis	CAMK family protein kinase	0.001	0.0062	0.5
Loa Loa (eye worm)	AGC/PDK1 protein kinase	0.001	0.0062	0.0062
Schistosoma mansoni	hypothetical protein	0.001	0.0032	0.0088
Trichomonas vaginalis	G protein-coupled receptor kinase, putative	0.001	0.0062	0.5
Trichomonas vaginalis	CAMK family protein kinase	0.001	0.0062	0.5
Trichomonas vaginalis	AGC family protein kinase	0.001	0.0062	0.5
Trichomonas vaginalis	CAMK family protein kinase	0.001	0.0062	0.5
Entamoeba histolytica	hypothetical protein	0.004	0.2503	0.6828
Giardia lamblia	Kinase, CAMK CAMKL	0.001	0.0062	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.001	0.0062	0.0169
Trichomonas vaginalis	CAMK family protein kinase	0.001	0.0062	0.5
Trichomonas vaginalis	CAMK family protein kinase	0.001	0.0062	0.5
Trichomonas vaginalis	CAMK family protein kinase	0.001	0.0062	0.5
Echinococcus multilocularis	serine:threonine protein kinase NLK	0.001	0.0062	0.014
Trichomonas vaginalis	CAMK family protein kinase	0.001	0.0062	0.5
Trichomonas vaginalis	CAMK family protein kinase	0.001	0.0062	0.5
Trichomonas vaginalis	CAMK family protein kinase	0.001	0.0062	0.5
Trichomonas vaginalis	CMGC family protein kinase	0.001	0.0062	0.5
Loa Loa (eye worm)	transcription factor SMAD2	0.0134	1	1
Trichomonas vaginalis	CAMK family protein kinase	0.001	0.0062	0.5
Trichomonas vaginalis	CAMK family protein kinase	0.001	0.0062	0.5
Echinococcus multilocularis	hypothetical protein	0.001	0.0032	0.0072
Trichomonas vaginalis	CAMK family protein kinase	0.001	0.0062	0.5
Brugia malayi	cyclin-dependent kinase 9	0.0055	0.365	0.365
Trichomonas vaginalis	CAMK family protein kinase	0.001	0.0062	0.5
Echinococcus granulosus	serine:threonine protein kinase haspin	0.001	0.0032	0.0072
Trichomonas vaginalis	protein kinase atmrk1, putative	0.001	0.0062	0.5
Trypanosoma brucei	protein kinase, putative	0.001	0.0062	0.5
Trichomonas vaginalis	AGC family protein kinase	0.001	0.0062	0.5
Trichomonas vaginalis	CAMK family protein kinase	0.001	0.0062	0.5
Echinococcus multilocularis	Cell division cycle 2 protein kinase	0.001	0.0062	0.014
Echinococcus granulosus	mitogen activated protein kinase 15	0.001	0.0062	0.014
Schistosoma mansoni	hypothetical protein	0.001	0.0032	0.0088
Entamoeba histolytica	hypothetical protein	0.004	0.2503	0.6828
Echinococcus granulosus	Pfam-B_8186 domain containing protein	0.001	0.0032	0.0072
Trichomonas vaginalis	CAMK family protein kinase	0.001	0.0062	0.5
Trypanosoma brucei	Mitogen-activated protein kinase 10, putative	0.001	0.0062	0.5
Trichomonas vaginalis	CAMK family protein kinase	0.001	0.0062	0.5
Trichomonas vaginalis	CAMK family protein kinase	0.001	0.0062	0.5
Giardia lamblia	Kinase, CAMK CAMKL	0.001	0.0062	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	> 10000 nM	Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr	ChEMBL.	24742150

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: CHEMBL3264138

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 1915112