TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 451.538 | Formula: C24H25N3O4S
H donors: 1 H acceptors: 5 LogP: 3.29 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: N#Cc1ccc(cc1)S(=O)(=O)NC(=O)C1(C)CCN1C(=O)C1(CCCC1)c1ccccc1
InChi: 1S/C24H25N3O4S/c1-23(21(28)26-32(30,31)20-11-9-18(17-25)10-12-20)15-16-27(23)22(29)24(13-5-6-14-24)19-7-3-2-4-8-19/h2-4,7-12H,5-6,13-16H2,1H3,(H,26,28)
InChiKey: LPXXEBLWVQCLDY-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

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

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
Schistosoma mansoni	multidrug resistance protein	0.001	0.0033	0.0033
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.001	0.0033	0.0033
Echinococcus granulosus	5'partial\|cyclin dependent kinase 1	0.0264	0.2048	0.2048
Echinococcus multilocularis	multidrug resistance protein 1	0.001	0.0033	0.0033
Toxoplasma gondii	ABC transporter transmembrane region domain-containing protein	0.001	0.0033	0.0163
Mycobacterium ulcerans	serine/threonine-protein kinase PknF_2	0.0006	0	0.5
Schistosoma mansoni	multidrug resistance protein	0.001	0.0033	0.0033
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.001	0.0033	0.0033
Mycobacterium ulcerans	serine/threonine-protein kinase PknG	0.0006	0	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.0264	0.2048	0.2048
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.001	0.0033	0.0163
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.001	0.0033	0.0163
Leishmania major	cell division related protein kinase 2,cdc2-related kinase	0.0264	0.2048	1
Brugia malayi	cell division control protein 2 homolog	0.0264	0.2048	0.2048
Trichomonas vaginalis	abcb9, putative	0.001	0.0033	0.0163
Mycobacterium leprae	PROBABLE TRANSMEMBRANE SERINE/THREONINE-PROTEIN KINASE L PKNL (PROTEIN KINASE L) (STPK L)	0.0006	0	0.5
Echinococcus granulosus	multidrug resistance protein 1	0.0007	0.0009	0.0009
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.001	0.0033	0.0033
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.0264	0.2048	0.2048
Trichomonas vaginalis	CMGC family protein kinase	0.0264	0.2048	1
Echinococcus multilocularis	MAP kinase activated protein kinase 2	0.1264	1	1
Onchocerca volvulus		0.001	0.0033	1
Mycobacterium ulcerans	Ser/Thr protein kinase	0.0006	0	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.0264	0.2048	0.2048
Echinococcus granulosus	5'partial\|ATP binding cassette sub family B	0.001	0.0032	0.0032
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.001	0.0033	0.0163
Echinococcus multilocularis	cyclin dependent kinase 1	0.0264	0.2048	0.2048
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.001	0.0033	0.0163
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.001	0.0033	0.0163
Echinococcus multilocularis	multidrug resistance protein 1	0.0007	0.0009	0.0009
Echinococcus multilocularis	ATP binding cassette sub family B	0.001	0.0032	0.0032
Trichomonas vaginalis	ABC transporter, putative	0.001	0.0033	0.0163
Chlamydia trachomatis	ABC transporter ATP binding protein/permease	0.001	0.0033	1
Loa Loa (eye worm)	ATP-binding cassette sub-family B member 2	0.001	0.0033	0.0033
Mycobacterium ulcerans	serine/threonine-protein kinase B PknB	0.0006	0	0.5
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.001	0.0033	0.0163
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.001	0.0033	0.0163
Echinococcus granulosus	multidrug resistance protein 1	0.001	0.0033	0.0033
Trypanosoma cruzi	cdc2-related kinase 3	0.0264	0.2048	1
Schistosoma mansoni	serine/threonine protein kinase	0.1264	1	1
Loa Loa (eye worm)	hypothetical protein	0.001	0.0033	0.0033
Schistosoma mansoni	multidrug resistance protein	0.001	0.0033	0.0033
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.001	0.0033	0.0163
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.001	0.0033	0.0033
Plasmodium falciparum	protein kinase 5	0.0264	0.2048	1
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.001	0.0033	0.0033
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.001	0.0033	0.0163
Mycobacterium ulcerans	serine/threonine-protein kinase transcriptional regulatory protein PknK_3	0.0006	0	0.5
Giardia lamblia	Kinase, CMGC CDK	0.0264	0.2048	1
Mycobacterium ulcerans	Ser/Thr protein kinase	0.0006	0	0.5
Echinococcus granulosus	multidrug resistance protein 1	0.001	0.0033	0.0033
Mycobacterium ulcerans	transmembrane serine/threonine-protein kinase PknQ	0.0006	0	0.5
Mycobacterium leprae	Probable transmembrane serine/threonine-protein kinase B PknB (protein kinase B) (STPK B)	0.0006	0	0.5
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.001	0.0033	0.0163
Echinococcus granulosus	MAP kinase activated protein kinase 2	0.1264	1	1
Trichomonas vaginalis	ABC transporter, putative	0.001	0.0033	0.0163
Loa Loa (eye worm)	hypothetical protein	0.0258	0.2	0.2
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.001	0.0033	0.0163
Entamoeba histolytica	P-glycoprotein-2	0.001	0.0033	0.0163
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.0264	0.2048	0.2048
Trichomonas vaginalis	ABC transporter, putative	0.001	0.0033	0.0163
Mycobacterium ulcerans	Ser/Thr protein kinase	0.0006	0	0.5
Echinococcus granulosus	multidrug resistance protein 1	0.0007	0.0009	0.0009
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.001	0.0033	0.0163
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.001	0.0033	0.0163
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.001	0.0033	0.0163
Entamoeba histolytica	P-glycoprotein-2, putative	0.001	0.0033	0.0163
Leishmania major	p-glycoprotein	0.001	0.0033	0.0163
Echinococcus multilocularis	cyclin dependent kinase 1	0.0264	0.2048	0.2048
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0007	0.0009	0.0043
Giardia lamblia	Kinase, CMGC CDK	0.0264	0.2048	1
Schistosoma mansoni	smdr2	0.001	0.0033	0.0033
Echinococcus multilocularis	cyclin dependent kinase	0.0264	0.2048	0.2048
Brugia malayi	multidrug resistance protein 3	0.001	0.0033	0.0033
Mycobacterium ulcerans	serine/threonine-protein kinase a PknA	0.0006	0	0.5
Entamoeba histolytica	P-glycoprotein 5, putative	0.001	0.0033	0.0163
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.001	0.0033	0.0033
Entamoeba histolytica	cell division protein kinase 2, putative	0.0264	0.2048	1
Leishmania major	ATP-binding cassette protein subfamily B, member 2, putative	0.001	0.0033	0.0163
Brugia malayi	Protein kinase domain containing protein	0.0264	0.2048	0.2048
Trypanosoma cruzi	cdc2-related kinase 1	0.0264	0.2048	1
Echinococcus multilocularis	cyclin dependent kinase 5	0.0264	0.2048	0.2048
Mycobacterium ulcerans	anchored-membrane serine/threonine-protein kinase PknF	0.0006	0	0.5
Mycobacterium ulcerans	membrane-anchored serine/threonine-protein kinase	0.0006	0	0.5
Trichomonas vaginalis	CMGC family protein kinase	0.0264	0.2048	1
Plasmodium vivax	protein kinase Crk2	0.0264	0.2048	1
Plasmodium vivax	multidrug resistance protein 1, putative	0.001	0.0033	0.0163
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.001	0.0033	0.0163
Echinococcus granulosus	cyclin dependent kinase 1	0.0264	0.2048	0.2048
Plasmodium falciparum	multidrug resistance protein 1	0.001	0.0033	0.0163
Entamoeba histolytica	P-glycoprotein-5	0.001	0.0033	0.0163
Trichomonas vaginalis	abcb9, putative	0.001	0.0033	0.0163
Echinococcus granulosus	cyclin dependent kinase	0.0264	0.2048	0.2048
Entamoeba histolytica	cell division protein kinase 2, putative	0.0264	0.2048	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.001	0.0033	0.0163
Entamoeba histolytica	P-glycoprotein-1	0.001	0.0033	0.0163
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.001	0.0033	0.0033
Entamoeba histolytica	P-glycoprotein-2	0.001	0.0033	0.0163
Toxoplasma gondii	ATP-binding cassette transporter ABC.B1	0.001	0.0033	0.0163
Trypanosoma cruzi	cdc2-related kinase 1	0.0264	0.2048	1
Trichomonas vaginalis	ABC transporter, putative	0.001	0.0033	0.0163
Trichomonas vaginalis	CMGC family protein kinase	0.0264	0.2048	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.001	0.0033	0.0163
Toxoplasma gondii	cell-cycle-associated protein kinase CDK, putative	0.0264	0.2048	1
Trypanosoma brucei	cdc2-related kinase 1	0.0264	0.2048	1
Leishmania major	cell division protein kinase 2,cdc2-related kinase	0.0264	0.2048	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.001	0.0033	0.0163
Loa Loa (eye worm)	hypothetical protein	0.001	0.0032	0.0032
Echinococcus granulosus	cyclin dependent kinase 5	0.0264	0.2048	0.2048
Loa Loa (eye worm)	camk/mapkapk/mapkapk protein kinase	0.1264	1	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.001	0.0033	0.0163
Mycobacterium leprae	Probable transmembrane serine/threonine-protein kinase A PknA (protein kinase A) (STPK A)	0.0006	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.001	0.0033	0.0033
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.001	0.0033	0.0033
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.001	0.0033	0.0163
Loa Loa (eye worm)	CMGC/CDK/CDK5 protein kinase	0.0264	0.2048	0.2048
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.001	0.0033	0.0163
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.001	0.0033	0.0163
Trypanosoma cruzi	cdc2-related kinase 3	0.0264	0.2048	1
Trichomonas vaginalis	abcb9, putative	0.001	0.0033	0.0163
Loa Loa (eye worm)	multidrug resistance protein 3	0.001	0.0033	0.0033
Mycobacterium tuberculosis	Probable transmembrane multidrug efflux pump	0.001	0.0033	1
Echinococcus multilocularis	multidrug resistance protein 1	0.001	0.0033	0.0033
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.001	0.0033	0.0033
Trypanosoma brucei	cdc2-related kinase 3	0.0264	0.2048	1
Brugia malayi	ABC transporter family protein	0.001	0.0033	0.0033
Trichomonas vaginalis	taga, putative	0.001	0.0033	0.0163
Echinococcus granulosus	multidrug resistance protein 1	0.001	0.0033	0.0033
Mycobacterium ulcerans	serine/threonine-protein kinase transcriptional regulatory protein PknK_2	0.0006	0	0.5
Entamoeba histolytica	P-glyco protein 6, putative	0.001	0.0033	0.0163
Mycobacterium ulcerans	Ser/Thr protein kinase	0.0006	0	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	44.6684 uM	PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 2 (EPAC2): primary screen. (Class of assay: confirmatory)	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: CHEMBL2362909

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1752038