TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 503.649 | Formula: C24H41NO8S
H donors: 3 H acceptors: 7 LogP: -0.54 Rotable bonds: 5
Rule of 5 violations (Lipinski): 2
SMILES: OS(=O)(=O)O.CN(CCOC(=O)/C=C/1\CC[C@H]2[C@H]([C@H]1C)C(=O)C[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O)C
InChi: 1S/C24H39NO4.H2O4S/c1-15-16(13-21(28)29-12-11-25(5)6)7-8-17-22(15)18(26)14-19-23(2,3)20(27)9-10-24(17,19)4;1-5(2,3)4/h13,15,17,19-20,22,27H,7-12,14H2,1-6H3;(H2,1,2,3,4)/b16-13+;/t15-,17-,19-,20-,22-,24+;/m0./s1
InChiKey: IVYNQROYSGOIQF-FSBQAMRBSA-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
Loa Loa (eye worm)	hypothetical protein	0.0725	0.2166	0.4312
Plasmodium vivax	protein kinase Crk2	0.035	0.081	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0201	0.0271	0.3343
Loa Loa (eye worm)	CMGC/CDK/CDK5 protein kinase	0.035	0.081	0.1612
Trypanosoma cruzi	cdc2-related kinase 1	0.035	0.081	0.184
Trichomonas vaginalis	CMGC family protein kinase	0.035	0.081	1
Brugia malayi	Protein kinase domain containing protein	0.035	0.081	0.2844
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0201	0.0271	0.3343
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0201	0.0271	0.3343
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0201	0.0271	0.3343
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0201	0.0271	0.3343
Brugia malayi	cell division control protein 2 homolog	0.035	0.081	0.2844
Echinococcus multilocularis	cyclin dependent kinase 5	0.035	0.081	0.0554
Trypanosoma brucei	cdc2-related kinase 1	0.035	0.081	1
Entamoeba histolytica	cell division protein kinase 2, putative	0.035	0.081	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0201	0.0271	0.3343
Trichomonas vaginalis	CMGC family protein kinase	0.035	0.081	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0201	0.0271	0.3343
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0201	0.0271	0.3343
Echinococcus granulosus	cyclin dependent kinase 1	0.035	0.081	0.0554
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0201	0.0271	0.3343
Schistosoma mansoni	cyclin-dependent kinase 5 activator	0.1514	0.5023	1
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0201	0.0271	0.3343
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0201	0.0271	0.3343
Echinococcus granulosus	cyclin dependent kinase 5	0.035	0.081	0.0554
Loa Loa (eye worm)	phosphatidylinositol 3	0.0201	0.0271	0.0539
Echinococcus multilocularis	cyclin dependent kinase	0.035	0.081	0.0554
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0201	0.0271	0.3343
Loa Loa (eye worm)	phosphatidylinositol 3	0.0201	0.0271	0.0539
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0201	0.0271	0.3343
Giardia lamblia	Kinase, CMGC CDK	0.035	0.081	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0201	0.0271	0.3343
Echinococcus multilocularis	cyclin dependent kinase 5 activator 1	0.1514	0.5023	0.4884
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0201	0.0271	0.3343
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0201	0.0271	0.3343
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	0.2888	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0201	0.0271	0.3343
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0201	0.0271	0.3343
Echinococcus granulosus	cyclin dependent kinase 5 activator 1	0.1514	0.5023	0.4884
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0201	0.0271	0.3343
Echinococcus granulosus	5'partial\|cyclin dependent kinase 1	0.035	0.081	0.0554
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.035	0.081	0.1612
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0201	0.0271	0.3343
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0201	0.0271	0.3343
Trypanosoma cruzi	hypothetical protein, conserved	0.101	0.32	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0201	0.0271	0.3343
Trypanosoma cruzi	cdc2-related kinase 3	0.035	0.081	0.184
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0201	0.0271	0.3343
Schistosoma mansoni	serine/threonine protein kinase	0.035	0.081	0.1134
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0201	0.0271	0.3343
Entamoeba histolytica	cell division protein kinase 2, putative	0.035	0.081	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0201	0.0271	0.3343
Toxoplasma gondii	cell-cycle-associated protein kinase CDK, putative	0.035	0.081	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0201	0.0271	0.3343
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0201	0.0271	0.3343
Plasmodium falciparum	protein kinase 5	0.035	0.081	0.5
Leishmania major	cell division protein kinase 2,cdc2-related kinase	0.035	0.081	0.1756
Leishmania major	cell division related protein kinase 2,cdc2-related kinase	0.035	0.081	0.1756
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0201	0.0271	0.3343
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0201	0.0271	0.3343
Trichomonas vaginalis	CMGC family protein kinase	0.035	0.081	1
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.035	0.081	0.1612
Loa Loa (eye worm)	hypothetical protein	0.0346	0.0796	0.1585
Trypanosoma cruzi	cdc2-related kinase 3	0.035	0.081	0.184
Trypanosoma cruzi	cdc2-related kinase 1	0.035	0.081	0.184
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0201	0.0271	0.3343
Echinococcus multilocularis	cyclin dependent kinase 1	0.035	0.081	0.0554
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0201	0.0271	0.3343
Loa Loa (eye worm)	hypothetical protein	0.1514	0.5023	1
Trypanosoma brucei	cdc2-related kinase 3	0.035	0.081	1
Schistosoma mansoni	serine/threonine protein kinase	0.035	0.081	0.1134
Echinococcus multilocularis	cyclin dependent kinase 1	0.035	0.081	0.0554
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0201	0.0271	0.3343
Echinococcus granulosus	cyclin dependent kinase	0.035	0.081	0.0554
Loa Loa (eye worm)	hypothetical protein	0.0725	0.2166	0.4312
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0201	0.0271	0.3343
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0201	0.0271	0.3343
Leishmania major	hypothetical protein, conserved	0.1049	0.334	1
Brugia malayi	hypothetical protein	0.0725	0.2166	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0201	0.0271	0.3343
Giardia lamblia	Kinase, CMGC CDK	0.035	0.081	1

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (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: CHEMBL1988792

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1603088