TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 433.478 | Formula: C24H24FN5O2
H donors: 1 H acceptors: 3 LogP: 2.5 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: N#Cc1cnc2c(c1c1cc(F)ccc1OC)cc([nH]2)C1=CCN(CC1)CC(=O)N(C)C
InChi: 1S/C24H24FN5O2/c1-29(2)22(31)14-30-8-6-15(7-9-30)20-11-19-23(16(12-26)13-27-24(19)28-20)18-10-17(25)4-5-21(18)32-3/h4-6,10-11,13H,7-9,14H2,1-3H3,(H,27,28)
InChiKey: JAQCYGSFPFFKQM-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	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	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
Brugia malayi	cyclin-dependent kinase 9	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
Echinococcus granulosus	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
Echinococcus granulosus	cyclin dependent kinase 9	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 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
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
Schistosoma mansoni	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
Onchocerca volvulus		0.0018	0	0.5
Loa Loa (eye worm)	inositol-1	0.0041	0.4496	0.4566
Entamoeba histolytica	hypothetical protein	0.0042	0.4677	0.0641
Schistosoma mansoni	inositol monophosphatase	0.0041	0.4496	0.4566
Mycobacterium ulcerans	extragenic suppressor protein SuhB	0.0041	0.4496	0.5
Echinococcus granulosus	Jumonji AT rich interactive domain 1B	0.0018	0.0084	0.0085
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.0059	0.814	1
Brugia malayi	Cytochrome P450 family protein	0.006	0.8375	0.8506
Schistosoma mansoni	ubiquitously transcribed sex (X/Y) chromosome tetratricopeptide repeat protein-related	0.0018	0.0084	0.0085
Brugia malayi	jmjC domain containing protein	0.0018	0.0084	0.0085
Echinococcus multilocularis	jumonji domain containing 1A	0.0018	0.0084	0.0085
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	0.0059	0.814	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0042	0.4677	0.475
Schistosoma mansoni	phd/f-box containing protein	0.0018	0.0084	0.0085
Loa Loa (eye worm)	CMGC/CDK/CDK9 protein kinase	0.0055	0.732	0.7435
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0068	0.9846	1
Loa Loa (eye worm)	cytochrome P450 family protein	0.006	0.8375	0.8506
Echinococcus granulosus	JmjC domain containing protein 4	0.0018	0.0084	0.0085
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	0.0059	0.814	1
Toxoplasma gondii	inositol(myo)-1(or 4)-monophosphatase 2, putative	0.0041	0.4496	0.5477
Entamoeba histolytica	protein kinase domain containing protein	0.0055	0.732	1
Onchocerca volvulus		0.0018	0	0.5
Entamoeba histolytica	hypothetical protein	0.0042	0.4677	0.0641
Echinococcus multilocularis	mitogen activated protein kinase	0.0059	0.814	0.8267
Echinococcus granulosus	phd:f box containing protein	0.0018	0.0084	0.0085
Echinococcus multilocularis	phd:f box containing protein	0.0018	0.0084	0.0085
Trichomonas vaginalis	CMGC family protein kinase	0.0059	0.814	1
Echinococcus granulosus	cyclin dependent kinase 9	0.0055	0.732	0.7435
Onchocerca volvulus		0.0018	0	0.5
Schistosoma mansoni	jumonji domain containing protein	0.0018	0.0084	0.0085
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0068	0.9846	1
Schistosoma mansoni	serine/threonine protein kinase	0.0059	0.814	0.8267
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0068	0.9846	1
Onchocerca volvulus		0.0018	0	0.5
Wolbachia endosymbiont of Brugia malayi	fructose-1,6-bisphosphatase	0.0041	0.4496	0.5
Onchocerca volvulus		0.0018	0	0.5
Onchocerca volvulus	Putative nachr subunit	0.0018	0	0.5
Echinococcus multilocularis	lysine specific demethylase 6a	0.0018	0.0084	0.0085
Echinococcus multilocularis	Jumonji, AT rich interactive domain 1B	0.0018	0.0084	0.0085
Echinococcus granulosus	mitogen activated protein kinase 3	0.0059	0.814	0.8267
Schistosoma mansoni	transcription factor LCR-F1	0.0042	0.4677	0.475
Echinococcus granulosus	lysine specific demethylase 5A	0.0068	0.9846	1
Entamoeba histolytica	hypothetical protein	0.0042	0.4677	0.0641
Entamoeba histolytica	hypothetical protein	0.0042	0.4677	0.0641
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0084	0.0085
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0041	0.4496	0.5477
Mycobacterium tuberculosis	Inositol-1-monophosphatase SuhB	0.0036	0.3662	0.5
Brugia malayi	MAP kinase sur-1	0.0059	0.814	0.8267
Echinococcus multilocularis	cyclin dependent kinase 9	0.0065	0.918	0.9324
Echinococcus granulosus	lysine specific demethylase 6a	0.0018	0.0084	0.0085
Echinococcus multilocularis	cyclin dependent kinase 9	0.0055	0.732	0.7435
Loa Loa (eye worm)	jmjC domain-containing protein	0.0018	0.0084	0.0085
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.0059	0.814	0.8267
Echinococcus multilocularis	mitogen activated protein kinase 3	0.0059	0.814	0.8267
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	0.0059	0.814	1
Trypanosoma brucei	mitogen activated protein kinase 4, putative	0.0059	0.814	0.8124
Echinococcus granulosus	cyclin dependent kinase 9	0.0065	0.918	0.9324
Schistosoma mansoni	hypothetical protein	0.0042	0.4677	0.475
Echinococcus granulosus	jumonji domain containing 1A	0.0018	0.0084	0.0085
Onchocerca volvulus		0.0018	0	0.5
Trypanosoma brucei	inositol-1(or 4)-monophosphatase 1, putative	0.0041	0.4496	0.445
Echinococcus granulosus	mitogen activated protein kinase	0.0059	0.814	0.8267
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0041	0.4496	0.5477
Brugia malayi	jmjC domain containing protein	0.0018	0.0084	0.0085
Mycobacterium leprae	possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ).	0.0036	0.3662	0.5
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0059	0.814	1
Trichomonas vaginalis	CMGC family protein kinase	0.0059	0.814	1
Schistosoma mansoni	kinase	0.0055	0.732	0.7435
Loa Loa (eye worm)	jmjC domain-containing protein	0.0018	0.0084	0.0085
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0068	0.9846	1
Trichomonas vaginalis	CMGC family protein kinase	0.0059	0.814	1
Echinococcus multilocularis	inositol monophosphatase 1	0.0041	0.4496	0.4566
Schistosoma mansoni	protein phosphatase 2C	0.0018	0.0084	0.0085
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	0.0059	0.814	1
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0059	0.814	1
Plasmodium vivax	JmjC domain containing protein	0.0018	0.0084	0.5
Echinococcus granulosus	inositol monophosphatase 1	0.0041	0.4496	0.4566
Plasmodium falciparum	JmjC domain-containing protein, putative	0.0018	0.0084	0.5
Loa Loa (eye worm)	jmjC domain-containing protein	0.0068	0.9846	1
Brugia malayi	jmjC domain containing protein	0.0018	0.0084	0.0085
Leishmania major	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0041	0.4496	0.5477
Brugia malayi	jmjC domain containing protein	0.0068	0.9846	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0084	0.0085
Echinococcus multilocularis	lysine specific demethylase 5A	0.0068	0.9846	1
Echinococcus multilocularis	JmjC domain containing protein 4	0.0018	0.0084	0.0085
Brugia malayi	jmjC domain containing protein	0.0068	0.9846	1
Loa Loa (eye worm)	jmjC domain-containing protein	0.0018	0.0084	0.0085
Giardia lamblia	Kinase, CMGC MAPK	0.0059	0.814	0.5
Brugia malayi	Inositol-1	0.0041	0.4496	0.4566
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0042	0.4677	0.475
Schistosoma mansoni	serine/threonine protein kinase	0.0055	0.732	0.7435
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0084	0.0085
Schistosoma mansoni	inositol monophosphatase	0.0041	0.4496	0.4566
Brugia malayi	jmjC domain containing protein	0.0018	0.0084	0.0085
Trichomonas vaginalis	CMGC family protein kinase	0.0059	0.814	1
Schistosoma mansoni	jumonji domain containing protein	0.0068	0.9846	1
Brugia malayi	hypothetical protein	0.0042	0.4677	0.475
Brugia malayi	cyclin-dependent kinase 9	0.0055	0.732	0.7435
Schistosoma mansoni	phosphatidylserine receptor	0.0018	0.0084	0.0085

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 126 nM	BindingDB_Patents: LANCE ULight TR-FRET Kinase Assay. CDK9 enzyme activities were measured using LANCE ULight TR-FRET kinase assay reagents (PerkinElmer, Waltham, Mass.). Compounds were directly added in 100% DMSO to white low volume assay plates (Perkin Elmer Proxiplate 6008289) using a Labcyte Echo acoustic dispenser. Assay reagents in serine/threonine kinase assay buffer containing 20 mM HEPES, 10 mM MgCl2, 100 mM Na3VO4, and 0.0075% Triton X-100. were added for final reaction mixture concentrations of 1000 uM ATP, 100 nM U-light MBP peptide (Perkin Elmer TRF0109M) and reaction initiated with 4 nM CDK9/Cyclin T1 (Carna Biosciences 04-110). The kinase reaction was carried out for 30 minutes before addition of stopping buffer to a final of 20 mM EDTA and 0.5 nM of LANCE Ultra Europium anti-phospho-MBP antibody (PerkinElmer TRF0201M) in LANCE detection buffer (PerkinElmer CR97-100). The reaction was equilibrated for 1 hour and the signal read in the Perkin Elmer Envision in TR-FRET mode.	ChEMBL.	No reference

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: CHEMBL3668503

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1963613