TDR Targets

Basic information

Technical information

TDR Targets ID: 1611137
Name: NCI60_039113
MW: 526.406 | Formula: C25H29Cl2NO7
H donors: 0 H acceptors: 3 LogP: 3.95 Rotable bonds: 4
Rule of 5 violations (Lipinski): 2
SMILES: O=C1O[C@H]2[C@H](N1C(=O)[C@@]13CC[C@H](C3(C)C)C[C@@H]1OCCOC(=O)C2(Cl)COCc1ccccc1)Cl
InChi: 1S/C25H29Cl2NO7/c1-23(2)16-8-9-24(23)17(12-16)33-10-11-34-21(30)25(27,14-32-13-15-6-4-3-5-7-15)18-19(26)28(20(24)29)22(31)35-18/h3-7,16-19H,8-14H2,1-2H3/t16-,17-,18-,19-,24+,25?/m0/s1
InChiKey: KTSSTDDKRACMDH-NUSOTDOXSA-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
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0133	0.0276	0.0952
Brugia malayi	intermediate filament protein	0.0026	0.0003	0.0003
Echinococcus granulosus	lamin dm0	0.0026	0.0003	0.0003
Echinococcus granulosus	mitogen activated protein kinase kinase kinase	0.1173	0.2938	0.2948
Trypanosoma cruzi	target of rapamycin kinase 3	0.0106	0.0207	0.0713
Loa Loa (eye worm)	STE/STE20/MSN protein kinase	0.2773	0.7034	0.706
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0005	0.0005
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0045	0.005	0.005
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0106	0.0207	0.6934
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0106	0.0206	0.7477
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0105	0.0204	0.0204
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0114	0.0226	0.8197
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0072	0.0119	0.4327
Entamoeba histolytica	hypothetical protein	0.0105	0.0204	0.7374
Echinococcus multilocularis	mitogen activated protein kinase kinase kinase	0.1173	0.2938	0.4176
Loa Loa (eye worm)	hypothetical protein	0.1158	0.2901	0.2912
Brugia malayi	hypothetical protein	0.0105	0.0204	0.0204
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0079	0.0139	0.5037
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0045	0.005	0.0172
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0072	0.0119	0.4316
Loa Loa (eye worm)	TAR-binding protein	0.0064	0.01	0.0101
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0133	0.0276	0.0952
Trypanosoma cruzi	Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative	0.1158	0.2901	1
Loa Loa (eye worm)	hypothetical protein	0.1158	0.2901	0.2912
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0099	0.0189	0.684
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0106	0.0207	0.0713
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0079	0.0137	0.4963
Loa Loa (eye worm)	MH2 domain-containing protein	0.0353	0.0839	0.0842
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0045	0.005	0.0172
Loa Loa (eye worm)	phosphatidylinositol 3	0.0133	0.0276	0.0277
Echinococcus multilocularis	serine:threonine protein kinase MRCK beta	0.1173	0.2938	0.4176
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0133	0.0276	1
Schistosoma mansoni	protein kinase	0.2773	0.7034	0.7034
Echinococcus multilocularis	GTPase activating Rap:RanGAP domain 3	0.1158	0.2901	0.4124
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0055	0.0077	0.0266
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0045	0.005	0.1803
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0072	0.0119	0.4327
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.01	0.01
Entamoeba histolytica	hypothetical protein	0.0105	0.0204	0.7374
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.01	0.01
Echinococcus granulosus	lamin	0.0026	0.0003	0.0003
Brugia malayi	hypothetical protein	0.1158	0.2901	0.2901
Schistosoma mansoni	hypothetical protein	0.0105	0.0204	0.0204
Schistosoma mansoni	protein kinase	0.1173	0.2938	0.2938
Entamoeba histolytica	hypothetical protein	0.0105	0.0204	0.7374
Brugia malayi	Protein kinase domain containing protein	0.1173	0.2938	0.2938
Echinococcus granulosus	microtubule associated protein 2	0.271	0.6872	0.6897
Echinococcus granulosus	serine:threonine protein kinase mig 15	0.3917	0.9964	1
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0133	0.0276	0.0952
Schistosoma mansoni	intermediate filament proteins	0.0026	0.0003	0.0003
Echinococcus multilocularis	musashi	0.0026	0.0003	0.0004
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0048	0.0059	0.0059
Brugia malayi	MH2 domain containing protein	0.0353	0.0839	0.0839
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0072	0.0119	0.4327
Brugia malayi	TAR-binding protein	0.0064	0.01	0.01
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0133	0.0276	1
Echinococcus granulosus	Serine/threonine-protein kinase Genghis Khan	0.1173	0.2938	0.2948
Schistosoma mansoni	mitogen-activated protein kinase kinase kinase 3 mapkkk3 mekk3	0.1158	0.2901	0.2901
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0133	0.0276	0.0277
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0106	0.0206	0.7477
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0099	0.0189	0.684
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0099	0.0189	0.684
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0099	0.0189	0.684
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0045	0.005	0.005
Echinococcus multilocularis	lamin dm0	0.0026	0.0003	0.0004
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0036	0.0027	0.0976
Onchocerca volvulus		0.1158	0.2901	1
Echinococcus granulosus	intermediate filament protein	0.0026	0.0003	0.0003
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0026	0.0003	0.0003
Schistosoma mansoni	hypothetical protein	0.0033	0.002	0.002
Loa Loa (eye worm)	transcription factor SMAD2	0.0353	0.0839	0.0842
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0072	0.0119	0.4316
Schistosoma mansoni	lamin	0.0026	0.0003	0.0003
Schistosoma mansoni	vam6/vps39 related	0.1158	0.2901	0.2901
Echinococcus multilocularis	lamin	0.0026	0.0003	0.0004
Loa Loa (eye worm)	hypothetical protein	0.3917	0.9964	1
Schistosoma mansoni	rap gtpase-activating protein	0.1158	0.2901	0.2901
Trypanosoma brucei	Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative	0.1158	0.2901	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0079	0.0139	0.5037
Loa Loa (eye worm)	hypothetical protein	0.0033	0.002	0.002
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0099	0.0189	0.684
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0079	0.0139	0.5037
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0133	0.0276	1
Brugia malayi	Temporarily assigned gene name protein 59	0.1158	0.2901	0.2901
Schistosoma mansoni	serine/threonine protein kinase	0.1173	0.2938	0.2938
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0099	0.0189	1
Echinococcus granulosus	mitogen activated protein kinase kinase kinase	0.1173	0.2938	0.2948
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.0028	0.0007	0.039
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0133	0.0276	0.0276
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0099	0.0189	0.684
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0105	0.0204	0.029
Brugia malayi	RNA recognition motif domain containing protein	0.0064	0.01	0.01
Echinococcus granulosus	Vam6:Vps39 protein	0.1158	0.2901	0.2912
Loa Loa (eye worm)	hypothetical protein	0.1158	0.2901	0.2912
Echinococcus multilocularis	tumor protein p63	0.0343	0.0814	0.1158
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.0063	0.0097	0.0333
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0059	0.006
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0045	0.005	0.1803
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.01	0.01
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0133	0.0276	1
Trichomonas vaginalis	conserved hypothetical protein	0.0028	0.0007	0.0266
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0133	0.0276	1
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0045	0.005	0.0071
Echinococcus granulosus	tar DNA binding protein	0.0064	0.01	0.0101
Giardia lamblia	GTOR	0.0133	0.0276	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0045	0.005	0.1803
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0048	0.0059	0.006
Schistosoma mansoni	lamin	0.0026	0.0003	0.0003
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0048	0.0059	0.0059
Loa Loa (eye worm)	hypothetical protein	0.005	0.0064	0.0064
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0106	0.0206	0.7477
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0045	0.005	0.1803
Loa Loa (eye worm)	intermediate filament protein	0.0026	0.0003	0.0003
Brugia malayi	latrophilin 2 splice variant baaae	0.0033	0.002	0.002
Brugia malayi	Intermediate filament tail domain containing protein	0.0026	0.0003	0.0003
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0086	0.0157	0.5673
Echinococcus granulosus	GTPase activating Rap:RanGAP domain 3	0.1158	0.2901	0.2912
Schistosoma mansoni	protein kinase	0.3931	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0133	0.0276	1
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0007	0.0007
Echinococcus granulosus	tumor protein p63	0.0343	0.0814	0.0817
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0072	0.0119	0.4316
Echinococcus multilocularis		0.2773	0.7034	1
Schistosoma mansoni	cellular tumor antigen P53	0.005	0.0064	0.0064
Echinococcus granulosus	protein kinase	0.2773	0.7034	0.706
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0133	0.0276	0.0952
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0099	0.0189	0.684
Brugia malayi	RNA binding protein	0.0064	0.01	0.01
Schistosoma mansoni	microtubule-associated protein tau	0.271	0.6872	0.6872
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0045	0.005	0.0172
Loa Loa (eye worm)	phosphatidylinositol 3	0.0045	0.005	0.005
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0089	0.0164	0.594
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.01	0.01
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0079	0.0137	0.4963
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0064	0.01	0.0101
Entamoeba histolytica	hypothetical protein	0.0105	0.0204	0.7374
Loa Loa (eye worm)	RNA binding protein	0.0064	0.01	0.0101
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0045	0.005	0.1803
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0045	0.005	0.0172
Schistosoma mansoni	transcription factor LCR-F1	0.0105	0.0204	0.0204
Schistosoma mansoni	hypothetical protein	0.1158	0.2901	0.2901
Echinococcus multilocularis	mitogen activated protein kinase kinase kinase	0.1173	0.2938	0.4176
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0045	0.005	0.005
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0133	0.0276	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0001	0.0001
Onchocerca volvulus		0.005	0.0064	0.0213
Echinococcus multilocularis	microtubule associated protein 2	0.271	0.6872	0.9769
Schistosoma mansoni	mitogen-activated protein kinase kinase kinase 3 mapkkk3 mekk3	0.1158	0.2901	0.2901
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0072	0.0119	0.4327
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0106	0.0206	0.7477
Trypanosoma cruzi	Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative	0.1158	0.2901	1
Echinococcus multilocularis	tar DNA binding protein	0.0064	0.01	0.0143
Loa Loa (eye worm)	STE/STE20/KHS protein kinase	0.1173	0.2938	0.2948
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0003	0.0003
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0133	0.0276	0.0276
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0106	0.0206	0.7477
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0133	0.0276	0.0393
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.01	0.01
Schistosoma mansoni	serine/threonine protein kinase	0.1173	0.2938	0.2938

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	-4.524	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)	-4.454	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)	-4.388	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)	-4.216	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
GI50 (functional)	-4.188	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)	-4.151	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)	-4.016	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 SF-539 Central Nervous System 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: CHEMBL1972794

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 1611137