TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 510.579 | Formula: C28H34N2O7
H donors: 1 H acceptors: 3 LogP: 3.05 Rotable bonds: 7
Rule of 5 violations (Lipinski): 2
SMILES: OC[C@@H]1N2C(=O)[C@@H]3Cc4c([C@H]([C@@H]2Cc2c1c(OC)c(c(c2OC)C)OC)N3C(=O)OC(C)C)cccc4
InChi: 1S/C28H34N2O7/c1-14(2)37-28(33)30-20-11-16-9-7-8-10-17(16)23(30)19-12-18-22(21(13-31)29(19)27(20)32)26(36-6)25(35-5)15(3)24(18)34-4/h7-10,14,19-21,23,31H,11-13H2,1-6H3/t19-,20-,21-,23+/m0/s1
InChiKey: NTIQQFOEERHCDF-VVSUKSJXSA-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
Trichomonas vaginalis	conserved hypothetical protein	0.005	0.0654	0.9615
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.0012	0.0065	0.087
Onchocerca volvulus		0.005	0.0654	0.2889
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0012	0.0065	0.087
Echinococcus multilocularis	MAP kinase activated protein kinase 2	0.0419	0.6504	1
Trypanosoma cruzi	STE group serine/threonine-protein kinase, putative	0.0051	0.068	0.9993
Trypanosoma cruzi	cdc2-related kinase 3	0.0051	0.068	1
Trichomonas vaginalis	CMGC family protein kinase	0.0051	0.068	1
Trichomonas vaginalis	abcb9, putative	0.0012	0.0065	0.087
Echinococcus granulosus	Aryl hydrocarbon receptor nuclear	0.005	0.0654	0.0997
Plasmodium falciparum	multidrug resistance protein 1	0.0012	0.0065	0.0645
Echinococcus granulosus	5'partial\|ATP binding cassette sub family B	0.0012	0.0061	0.0084
Brugia malayi	multidrug resistance protein 3	0.0012	0.0065	0.0065
Entamoeba histolytica	cell division protein kinase 2, putative	0.0051	0.068	1
Echinococcus multilocularis	multidrug resistance protein 1	0.0012	0.0065	0.009
Entamoeba histolytica	P-glycoprotein-2	0.0012	0.0065	0.0645
Trichomonas vaginalis	ABC transporter, putative	0.0012	0.0065	0.087
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0012	0.0065	0.087
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0065	0.0065
Trichomonas vaginalis	ABC transporter, putative	0.0012	0.0065	0.087
Leishmania major	PAS-domain containing phosphoglycerate kinase, putative	0.005	0.0654	0.9606
Echinococcus multilocularis	transfer RNA-Lys	0.0141	0.2104	0.3229
Brugia malayi	cell division control protein 2 homolog	0.0051	0.068	0.068
Schistosoma mansoni	multidrug resistance protein	0.0012	0.0065	0.01
Trichomonas vaginalis	adenylate cyclase, putative	0.005	0.0654	0.9615
Trichomonas vaginalis	guanylate cyclase, putative	0.005	0.0654	0.9615
Loa Loa (eye worm)	ATP-binding cassette sub-family B member 2	0.0012	0.0065	0.0065
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0012	0.0065	0.087
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0012	0.0065	0.087
Echinococcus granulosus	ATP binding cassette sub family G	0.001	0.0023	0.0025
Loa Loa (eye worm)	hypoxia-induced factor 1	0.0591	0.9215	0.9215
Loa Loa (eye worm)	multidrug resistance protein 3	0.0012	0.0065	0.0065
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0012	0.0065	0.009
Trypanosoma cruzi	PAS-domain containing phosphoglycerate kinase, putative	0.005	0.0654	0.9606
Echinococcus granulosus	multidrug resistance protein 1	0.0012	0.0065	0.009
Echinococcus multilocularis	Aryl hydrocarbon receptor nuclear	0.005	0.0654	0.0997
Schistosoma mansoni	aryl hydrocarbon receptor	0.0191	0.2889	0.4442
Echinococcus granulosus	cyclin dependent kinase 1	0.0051	0.068	0.1037
Leishmania major	protein kinase, putative	0.0051	0.068	0.9993
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.0051	0.068	0.068
Trypanosoma cruzi	cdc2-related kinase 3	0.0051	0.068	1
Loa Loa (eye worm)	CMGC/CDK/CDK5 protein kinase	0.0051	0.068	0.068
Echinococcus multilocularis	ATP binding cassette sub family G	0.001	0.0023	0.0025
Entamoeba histolytica	P-glyco protein 6, putative	0.0012	0.0065	0.0645
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0012	0.0065	0.009
Giardia lamblia	Kinase, CMGC CDK	0.0051	0.068	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0012	0.0065	0.087
Trypanosoma cruzi	STE group serine/threonine-protein kinase, putative	0.0051	0.068	0.9993
Brugia malayi	bHLH-PAS transcription factor	0.0141	0.2104	0.2104
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.0012	0.0065	0.087
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.0051	0.068	0.068
Schistosoma mansoni	serine/threonine protein kinase	0.0051	0.068	0.1046
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0012	0.0065	0.009
Trichomonas vaginalis	ABC transporter, putative	0.0012	0.0065	0.087
Schistosoma mansoni	serine/threonine protein kinase	0.0051	0.068	0.1046
Echinococcus granulosus	5'partial\|cyclin dependent kinase 1	0.0051	0.068	0.1037
Echinococcus multilocularis	ATP binding cassette sub family B	0.0012	0.0061	0.0084
Mycobacterium leprae	Possible regulatory protein	0.005	0.0654	0.5
Schistosoma mansoni	single-minded	0.0191	0.2889	0.4442
Trypanosoma cruzi	PAS-domain containing phosphoglycerate kinase, putative	0.005	0.0654	0.9606
Echinococcus granulosus	multidrug resistance protein 1	0.0012	0.0065	0.009
Toxoplasma gondii	ABC transporter transmembrane region domain-containing protein	0.0012	0.0065	0.0645
Echinococcus granulosus	ATP binding cassette sub family G	0.001	0.0023	0.0025
Leishmania major	ATP-binding cassette protein subfamily B, member 2, putative	0.0012	0.0065	0.0645
Mycobacterium ulcerans	putative regulatory protein	0.0141	0.2104	1
Brugia malayi	PAS domain containing protein	0.0191	0.2889	0.2889
Trypanosoma cruzi	cdc2-related kinase 1	0.0051	0.068	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0012	0.0065	0.087
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0012	0.0065	0.087
Entamoeba histolytica	P-glycoprotein-2, putative	0.0012	0.0065	0.0645
Trypanosoma brucei	cdc2-related kinase 1	0.0051	0.068	1
Schistosoma mansoni	ATP-binding cassette sub-family g2 (white protein) (abcg2)	0.001	0.0023	0.0035
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0065	0.0065
Trichomonas vaginalis	abcb9, putative	0.0012	0.0065	0.087
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0012	0.0065	0.009
Trypanosoma brucei	cdc2-related kinase 3	0.0051	0.068	1
Echinococcus granulosus	multidrug resistance protein 1	0.0012	0.0065	0.009
Echinococcus multilocularis	cyclin dependent kinase 5	0.0051	0.068	0.1037
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0012	0.0065	0.087
Echinococcus granulosus	cyclin dependent kinase 5	0.0051	0.068	0.1037
Schistosoma mansoni	smdr2	0.0012	0.0065	0.01
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0012	0.0065	0.087
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0012	0.0065	0.009
Leishmania major	protein kinase, putative	0.0051	0.068	0.9993
Mycobacterium tuberculosis	Probable transmembrane multidrug efflux pump	0.0012	0.0065	0.5
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0012	0.0065	0.087
Entamoeba histolytica	cell division protein kinase 2, putative	0.0051	0.068	1
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0012	0.0065	0.009
Onchocerca volvulus		0.0141	0.2104	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0012	0.0065	0.087
Trichomonas vaginalis	CMGC family protein kinase	0.0051	0.068	1
Loa Loa (eye worm)	aryl Hydrocarbon receptor Associated protein family member	0.005	0.0654	0.0654
Echinococcus granulosus	MAP kinase activated protein kinase 2	0.0419	0.6504	1
Chlamydia trachomatis	two component regulatory system sensor histidine kinase	0.005	0.0654	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0012	0.0065	0.087
Echinococcus multilocularis	cyclin dependent kinase 1	0.0051	0.068	0.1037
Entamoeba histolytica	P-glycoprotein-1	0.0012	0.0065	0.0645
Plasmodium falciparum	protein kinase 5	0.0051	0.068	1
Brugia malayi	ABC transporter family protein	0.0012	0.0065	0.0065
Toxoplasma gondii	cell-cycle-associated protein kinase CDK, putative	0.0051	0.068	1
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0061	0.0061
Toxoplasma gondii	ATP-binding cassette transporter ABC.B1	0.0012	0.0065	0.0645
Schistosoma mansoni	multidrug resistance protein	0.0012	0.0065	0.01
Echinococcus multilocularis	aryl hydrocarbon receptor	0.005	0.0654	0.0997
Loa Loa (eye worm)	hypothetical protein	0.064	1	1
Trypanosoma cruzi	STE/STE11 serine/threonine-protein kinase, putative	0.0051	0.068	0.9993
Trichomonas vaginalis	conserved hypothetical protein	0.005	0.0654	0.9615
Brugia malayi	Protein kinase domain containing protein	0.0051	0.068	0.068
Plasmodium vivax	protein kinase Crk2	0.0051	0.068	1
Echinococcus granulosus	single minded 2	0.0141	0.2104	0.3229
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0012	0.0065	0.087
Entamoeba histolytica	P-glycoprotein 5, putative	0.0012	0.0065	0.0645
Trichomonas vaginalis	adenylate and guanylate cyclases, putative	0.005	0.0654	0.9615
Trichomonas vaginalis	adenylate cyclase, type VII, putative	0.005	0.0654	0.9615
Plasmodium vivax	multidrug resistance protein 1, putative	0.0012	0.0065	0.0645
Schistosoma mansoni	serine/threonine protein kinase	0.0419	0.6504	1
Echinococcus granulosus	aryl hydrocarbon receptor	0.005	0.0654	0.0997
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0012	0.0065	0.087
Brugia malayi	hypoxia-induced factor 1	0.0591	0.9215	0.9215
Trypanosoma cruzi	STE/STE11 serine/threonine-protein kinase, putative	0.0051	0.068	0.9993
Trichomonas vaginalis	conserved hypothetical protein	0.005	0.0654	0.9615
Entamoeba histolytica	P-glycoprotein-2	0.0012	0.0065	0.0645
Echinococcus multilocularis	multidrug resistance protein 1	0.0012	0.0065	0.009
Echinococcus granulosus	ATP binding cassette sub family G	0.001	0.0023	0.0025
Trichomonas vaginalis	soluble guanylate cyclase gcy, putative	0.005	0.0654	0.9615
Echinococcus multilocularis	cyclin dependent kinase 1	0.0051	0.068	0.1037
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0012	0.0065	0.009
Schistosoma mansoni	multidrug resistance protein	0.0012	0.0065	0.01
Trichomonas vaginalis	adenylate and guanylate cyclases, putative	0.005	0.0654	0.9615
Trichomonas vaginalis	guanylate cyclase, putative	0.005	0.0654	0.9615
Loa Loa (eye worm)	hypothetical protein	0.005	0.0655	0.0655
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0012	0.0065	0.087
Loa Loa (eye worm)	camk/mapkapk/mapkapk protein kinase	0.0419	0.6504	0.6504
Entamoeba histolytica	P-glycoprotein-5	0.0012	0.0065	0.0645
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0012	0.0065	0.087
Leishmania major	cell division related protein kinase 2,cdc2-related kinase	0.0051	0.068	1
Giardia lamblia	Kinase, CMGC CDK	0.0051	0.068	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0012	0.0065	0.087
Trichomonas vaginalis	adenylate and guanylate cyclases, putative	0.005	0.0654	0.9615
Trichomonas vaginalis	ABC transporter, putative	0.0012	0.0065	0.087
Leishmania major	cell division protein kinase 2,cdc2-related kinase	0.0051	0.068	1
Trichomonas vaginalis	taga, putative	0.0012	0.0065	0.087
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0012	0.0065	0.009
Echinococcus granulosus	cyclin dependent kinase	0.0051	0.068	0.1037
Loa Loa (eye worm)	hypothetical protein	0.005	0.0654	0.0654
Trichomonas vaginalis	abcb9, putative	0.0012	0.0065	0.087
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0012	0.0065	0.087
Brugia malayi	map kinase activated protein kinase protein 2	0.0419	0.6504	0.6504
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0012	0.0065	0.087
Echinococcus multilocularis	ATP binding cassette sub family G	0.001	0.0023	0.0025
Echinococcus multilocularis	cyclin dependent kinase	0.0051	0.068	0.1037
Echinococcus multilocularis	ATP binding cassette sub family G	0.001	0.0023	0.0025
Trichomonas vaginalis	CMGC family protein kinase	0.0051	0.068	1
Trypanosoma cruzi	cdc2-related kinase 1	0.0051	0.068	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0012	0.0065	0.087
Leishmania major	p-glycoprotein	0.0012	0.0065	0.0645
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0012	0.0065	0.009

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	= 1.4 10'-5M	Cytotoxicity against human HT-29 cells after 48 hrs by SRB assay	ChEMBL.	20709558
GI50 (functional)	= 1.76 10'-5M	Cytotoxicity against human MDA-MB-231 cells after 48 hrs by SRB assay	ChEMBL.	20709558
GI50 (functional)	> 1.96 10'-5M	Cytotoxicity against human A549 cells after 48 hrs by SRB assay	ChEMBL.	20709558
LC50 (functional)	> 1.66 10'-5M	Cytotoxicity against human HT-29 cells after 48 hrs by SRB assay	ChEMBL.	20709558
LC50 (functional)	> 1.96 10'-5M	Cytotoxicity against human A549 cells after 48 hrs by SRB assay	ChEMBL.	20709558
LC50 (functional)	> 1.96 10'-5M	Cytotoxicity against human MDA-MB-231 cells after 48 hrs by SRB assay	ChEMBL.	20709558
TGI (functional)	> 1.66 10'-5M	Cytotoxicity against human HT-29 cells after 48 hrs by SRB assay	ChEMBL.	20709558
TGI (functional)	> 1.96 10'-5M	Cytotoxicity against human A549 cells after 48 hrs by SRB assay	ChEMBL.	20709558
TGI (functional)	> 1.96 10'-5M	Cytotoxicity against human MDA-MB-231 cells after 48 hrs by SRB assay	ChEMBL.	20709558

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: CHEMBL1224443

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 1171668