TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 399.523 | Formula: C24H33NO4
H donors: 1 H acceptors: 1 LogP: 2.7 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@]24CC[C@]1(OC)C(C2)C(O)(C)C)C
InChi: 1S/C24H33NO4/c1-21(2,26)16-13-22-8-9-24(16,28-5)20-23(22)10-11-25(3)17(22)12-14-6-7-15(27-4)19(29-20)18(14)23/h6-7,16-17,20,26H,8-13H2,1-5H3/t16?,17-,20-,22+,23+,24+/m1/s1
InChiKey: MKWFKXIKUBABHP-CWHOEBJXSA-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
Echinococcus granulosus	tm gpcr rhodopsin	0.0642	0.2099	0.1846
Giardia lamblia	GTOR	0.0156	0.031	0.4749
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0427	0.1306	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.0709	0.2346	0.2188
Mycobacterium leprae	PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE)	0.2786	1	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0127	0.0201	0.0298
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0427	0.1306	0.1127
Mycobacterium tuberculosis	Probable thymidylate synthase ThyA (ts) (TSASE)	0.2786	1	1
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.2786	1	1
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.2786	1	0.5
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0156	0.031	0.0028
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.2786	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0098	0.0097	0.0068
Trichomonas vaginalis	PIKK family atypical protein kinase	0.009	0.0066	0.0001
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0127	0.0202	0.0202
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0156	0.031	0.0536
Loa Loa (eye worm)	phosphatidylinositol 3	0.0156	0.031	0.0109
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0156	0.031	0.011
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0156	0.031	0.0536
Trichomonas vaginalis	PIKK family atypical protein kinase	0.009	0.0066	0.0001
Trypanosoma cruzi	phosphatidylinositol 3-kinase vps34-like	0.0149	0.0283	0.0083
Brugia malayi	hypothetical protein	0.1325	0.4618	0.4461
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase, putative	0.1325	0.4618	0.4507
Trichomonas vaginalis	PIKK family atypical protein kinase	0.009	0.0066	0.0001
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0119	0.0174	0.0238
Brugia malayi	phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative	0.0368	0.1089	0.0829
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0296	0.0825	0.1667
Schistosoma mansoni	bifunctional dihydrofolate reductase-thymidylate synthase	0.2786	1	1
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0794	0.2661	0.2447
Echinococcus multilocularis	neuropeptide receptor	0.0223	0.0555	0.0253
Mycobacterium ulcerans	thymidylate synthase	0.2786	1	0.5
Entamoeba histolytica	hypothetical protein	0.0341	0.0992	0.6931
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.0427	0.1306	0.2725
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0119	0.0174	0.0238
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0427	0.1306	0.2725
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0156	0.031	0.0536
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0156	0.031	0.0028
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0149	0.0283	0.0477
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0119	0.0174	0.0238
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0119	0.0174	0.0238
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0194	0.045	0.1637
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0427	0.1306	0.1127
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	0.0642	0.2099	0.1846
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0109	0.0135	0.0153
Echinococcus multilocularis	G protein coupled receptor 139	0.0223	0.0555	0.0253
Echinococcus multilocularis	thymidylate synthase	0.2786	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.1325	0.4618	1
Loa Loa (eye worm)	hypothetical protein	0.028	0.0764	0.0573
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0156	0.031	0.031
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.008	0.0031	0.0031
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0127	0.0201	0.0298
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0156	0.031	0.0262
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0135	0.0232	0.0366
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0127	0.0201	0.0298
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0127	0.0203	0.0001
Loa Loa (eye worm)	thymidylate synthase	0.2786	1	1
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.2786	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0106	0.0124	0.0128
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0119	0.0174	0.0238
Echinococcus granulosus	neuropeptide receptor	0.0223	0.0555	0.0253
Loa Loa (eye worm)	hypothetical protein	0.0147	0.0276	0.0074
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0127	0.0201	0.0298
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0097	0.0093	0.0061
Schistosoma mansoni	neuropeptide receptor	0.0223	0.0555	0.028
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0149	0.0283	0.0477
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, putative	0.0427	0.1306	0.2725
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.2786	1	1
Echinococcus granulosus	thymidylate synthase	0.2786	1	1
Giardia lamblia	Phosphoinositide-3-kinase, catalytic, alpha polypeptide	0.0211	0.0511	1
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0341	0.0992	0.6931
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0097	0.0093	0.0061
Trichomonas vaginalis	PIKK family atypical protein kinase	0.009	0.0066	0.0001
Onchocerca volvulus		0.2786	1	0.5
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0427	0.1306	0.1053
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0156	0.031	0.031
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0149	0.0283	0.0283
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0156	0.031	0.011
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0127	0.0201	0.0298
Entamoeba histolytica	phosphatidylinositol 3-kinase 1, putative	0.0405	0.1226	0.9221
Echinococcus granulosus	phosphatidylinositol 4 phosphate 3 kinase C2	0.028	0.0764	0.0469
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0119	0.0174	0.0238
Echinococcus multilocularis	phosphatidylinositol 4,5 bisphosphate 3 kinase	0.0794	0.2661	0.2426
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0149	0.0283	0.0477
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0098	0.0097	0.0068
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0156	0.031	0.011
Echinococcus multilocularis	phosphatidylinositol 4 phosphate 3 kinase C2	0.028	0.0764	0.0469
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0119	0.0174	0.0238
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0296	0.0825	0.1667
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.2786	1	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0098	0.0097	0.0068
Echinococcus granulosus	phosphatidylinositol 45 bisphosphate 3 kinase	0.0794	0.2661	0.2426
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0156	0.031	0.011
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.028	0.0764	0.0496
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0156	0.031	0.0262

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 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 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 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 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 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 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: CHEMBL2373796

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1747550