TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 429.508 | Formula: C22H24FN3O3S
H donors: 1 H acceptors: 3 LogP: 3.1 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1c1ccnc2c1cc([nH]2)C1=CC(N(CC1)S(=O)(=O)C)(C)C)F
InChi: 1S/C22H24FN3O3S/c1-22(2)13-14(8-10-26(22)30(4,27)28)19-12-18-16(7-9-24-21(18)25-19)17-11-15(23)5-6-20(17)29-3/h5-7,9,11-13H,8,10H2,1-4H3,(H,24,25)
InChiKey: MLBSBKLYMWPTOA-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
Schistosoma japonicum	ko:K02211 cyclin-dependent kinase 9, putative	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
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
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
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 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
Loa Loa (eye worm)	CMGC/CDK/CDK9 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

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
Plasmodium vivax	glutathione reductase, putative	0.003	0.0036	0.0445
Trypanosoma cruzi	trypanothione reductase, putative	0.003	0.0036	0.5
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0092	0.1601	0.4926
Loa Loa (eye worm)	TK/EGFR protein kinase	0.0156	0.3249	1
Schistosoma mansoni	jumonji domain containing protein	0.0076	0.1207	0.1403
Loa Loa (eye worm)	PHD-finger family protein	0.0029	0.0008	0.0024
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0092	0.1601	0.4926
Loa Loa (eye worm)	kinesin-like protein KLP2	0.0055	0.0654	0.2014
Schistosoma mansoni	tyrosine kinase	0.0103	0.1894	0.2201
Plasmodium falciparum	glutathione reductase	0.003	0.0036	0.0445
Loa Loa (eye worm)	CMGC/CDK/CDK9 protein kinase	0.0055	0.0651	0.2003
Echinococcus multilocularis	cyclin dependent kinase 9	0.0055	0.0651	0.0651
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0077	0.123	1
Echinococcus granulosus	jumonji domain containing protein	0.0041	0.0301	0.0301
Echinococcus granulosus	PHD finger protein rhinoceros	0.0029	0.0008	0.0008
Echinococcus multilocularis	epidermal growth factor receptor	0.0156	0.3249	0.3249
Schistosoma mansoni	lipoxygenase	0.0119	0.2288	0.2658
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0096	0.1711	0.1711
Plasmodium vivax	thioredoxin reductase, putative	0.003	0.0036	0.0445
Brugia malayi	Furin-like cysteine rich region family protein	0.0156	0.3249	1
Giardia lamblia	Kinesin-5	0.0055	0.0654	1
Loa Loa (eye worm)	hypothetical protein	0.0063	0.086	0.2646
Echinococcus multilocularis	insulin receptor	0.0134	0.2674	0.2674
Schistosoma mansoni	hypothetical protein	0.0366	0.8605	1
Plasmodium falciparum	kinesin-5	0.0055	0.0654	1
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.007	0.1032	0.8342
Schistosoma mansoni	bromodomain-containing nuclear protein 1 brd1	0.0029	0.0008	0.0009
Brugia malayi	Protein kinase domain containing protein	0.0134	0.2674	0.8229
Schistosoma mansoni	tyrosine kinase	0.0134	0.2674	0.3108
Echinococcus granulosus	epidermal growth factor receptor	0.0105	0.193	0.193
Loa Loa (eye worm)	hypothetical protein	0.0127	0.2508	0.7719
Onchocerca volvulus	Alhambra homolog	0.0029	0.0008	0.5
Echinococcus granulosus	melanoma receptor tyrosine protein kinase	0.0105	0.193	0.193
Echinococcus multilocularis	PHD finger protein rhinoceros	0.0029	0.0008	0.0008
Echinococcus granulosus	epidermal growth factor receptor	0.0156	0.3249	0.3249
Echinococcus multilocularis	serotonin receptor	0.0127	0.2508	0.2508
Mycobacterium tuberculosis	Probable dehydrogenase	0.007	0.1032	0.8342
Brugia malayi	PHD-finger family protein	0.0029	0.0008	0.0024
Echinococcus multilocularis	cyclin dependent kinase 9	0.0064	0.0893	0.0893
Loa Loa (eye worm)	glutathione reductase	0.003	0.0036	0.0112
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0008	0.0024
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0096	0.1711	0.1711
Echinococcus multilocularis	lysine specific demethylase 5A	0.0036	0.0165	0.0165
Plasmodium vivax	kinesin-5	0.0055	0.0654	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0063	0.086	0.2646
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.007	0.1032	0.8342
Schistosoma mansoni	lipoxygenase	0.0083	0.1376	0.1599
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0624	0.192
Brugia malayi	glutathione reductase	0.003	0.0036	0.0112
Echinococcus granulosus	biogenic amine 5HT receptor	0.0127	0.2508	0.2508
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.007	0.1032	0.8342
Brugia malayi	jmjC domain containing protein	0.0036	0.0165	0.0508
Echinococcus multilocularis	epidermal growth factor receptor	0.0105	0.193	0.193
Schistosoma mansoni	tyrosine kinase	0.0134	0.2674	0.3108
Leishmania major	trypanothione reductase	0.003	0.0036	0.5
Schistosoma mansoni	hypothetical protein	0.0029	0.0008	0.0009
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0127	0.2508	0.2915
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0036	0.0165	0.0192
Entamoeba histolytica	kinesin, putative	0.0055	0.0654	1
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.007	0.1032	0.8342
Loa Loa (eye worm)	hypothetical protein	0.0127	0.2508	0.7719
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0119	0.2288	0.2288
Mycobacterium tuberculosis	Probable reductase	0.007	0.1032	0.8342
Echinococcus granulosus	insulin receptor	0.0134	0.2674	0.2674
Schistosoma mansoni	serine/threonine protein kinase	0.0055	0.0651	0.0756
Echinococcus granulosus	peregrin	0.0029	0.0008	0.0008
Echinococcus multilocularis	kinesin family 1	0.0421	1	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0092	0.1601	0.4926
Brugia malayi	Kinesin motor domain containing protein	0.0055	0.0654	0.2014
Schistosoma mansoni	tyrosine kinase	0.0105	0.193	0.2243
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0036	0.0165	0.0192
Echinococcus multilocularis	serotonin receptor	0.0127	0.2508	0.2508
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0077	0.123	1
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0119	0.2288	0.2288
Loa Loa (eye worm)	hypothetical protein	0.0092	0.1601	0.4926
Echinococcus granulosus	thioredoxin glutathione reductase	0.0031	0.0047	0.0047
Echinococcus granulosus	cyclin dependent kinase 9	0.0064	0.0893	0.0893
Echinococcus granulosus	cyclin dependent kinase 9	0.0055	0.0651	0.0651
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0031	0.0047	0.0047
Schistosoma mansoni	tyrosine kinase	0.0156	0.3249	0.3776
Toxoplasma gondii	kinesin motor domain-containing protein	0.0055	0.0654	1
Echinococcus granulosus	insulin growth factor 1 receptor beta	0.0134	0.2674	0.2674
Loa Loa (eye worm)	jmjC domain-containing protein	0.0061	0.0805	0.2477
Mycobacterium tuberculosis	Probable oxidoreductase	0.0077	0.123	1
Trypanosoma brucei	trypanothione reductase	0.003	0.0036	0.5
Brugia malayi	cyclin-dependent kinase 9	0.0055	0.0651	0.2003
Schistosoma mansoni	kinase	0.0055	0.0651	0.0756
Echinococcus multilocularis	jumonji domain containing protein	0.0041	0.0301	0.0301
Schistosoma mansoni	kinesin eg-5	0.0055	0.0654	0.0761
Schistosoma mansoni	tyrosine kinase	0.0103	0.1894	0.2201
Brugia malayi	Bromodomain containing protein	0.0029	0.0008	0.0024
Plasmodium falciparum	thioredoxin reductase	0.003	0.0036	0.0445
Loa Loa (eye worm)	TK/INSR protein kinase	0.0134	0.2674	0.8229
Schistosoma mansoni	tyrosine kinase	0.0105	0.193	0.2243
Brugia malayi	Thioredoxin reductase	0.003	0.0036	0.0112
Loa Loa (eye worm)	thioredoxin reductase	0.003	0.0036	0.0112
Echinococcus multilocularis	insulin growth factor 1 receptor beta	0.0134	0.2674	0.2674
Echinococcus multilocularis	peregrin	0.0029	0.0008	0.0008
Echinococcus granulosus	lysine specific demethylase 5A	0.0036	0.0165	0.0165
Brugia malayi	jmjC domain containing protein	0.0096	0.1711	0.5266
Brugia malayi	Protein kinase domain containing protein	0.0055	0.066	0.2032
Loa Loa (eye worm)	jmjC domain-containing protein	0.0036	0.0165	0.0508
Schistosoma mansoni	tyrosine kinase	0.0103	0.1894	0.2201
Loa Loa (eye worm)	hypothetical protein	0.005	0.0543	0.167
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0077	0.123	1
Echinococcus multilocularis		0.0047	0.0469	0.0469
Schistosoma mansoni	hypothetical protein	0.0063	0.086	0.0999
Toxoplasma gondii	thioredoxin reductase	0.003	0.0036	0.0445

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 104 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: CHEMBL3668536

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1963646