TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 471.503 | Formula: C24H29N3O7
H donors: 4 H acceptors: 5 LogP: 1.95 Rotable bonds: 16
Rule of 5 violations (Lipinski): 1
SMILES: CCOC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)CCC(=O)N)Cc1ccc(cc1)O
InChi: 1S/C24H29N3O7/c1-2-33-23(31)20(14-16-8-10-18(28)11-9-16)26-22(30)19(12-13-21(25)29)27-24(32)34-15-17-6-4-3-5-7-17/h3-11,19-20,28H,2,12-15H2,1H3,(H2,25,29)(H,26,30)(H,27,32)/t19-,20-/m0/s1
InChiKey: VNLVDIOEQHQDRQ-PMACEKPBSA-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	voltage gated sodium channel Nav1 alpha subunit	0.0091	0.2776	0.2776
Giardia lamblia	Multidrug resistance-associated protein 1	0.01	0.3123	1
Trypanosoma cruzi	multidrug resistance protein E, putative	0.01	0.3123	1
Entamoeba histolytica	P-glycoprotein-2	0.027	1	1
Mycobacterium ulcerans	drugs-transport transmembrane ATP-binding protein ABC transporter	0.0087	0.2619	0.5
Loa Loa (eye worm)	hypothetical protein	0.0267	0.9878	0.9878
Trypanosoma brucei	p-glycoprotein	0.01	0.3123	1
Echinococcus multilocularis	multidrug resistance associated protein 1	0.01	0.3123	0.3123
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.027	1	1
Loa Loa (eye worm)	hypothetical protein	0.01	0.3123	0.3123
Trypanosoma cruzi	multidrug resistance-associated protein, putative	0.01	0.3123	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.027	1	1
Schistosoma mansoni	multidrug resistance protein	0.0084	0.2497	0.2497
Loa Loa (eye worm)	hypothetical protein	0.0192	0.687	0.687
Entamoeba histolytica	P-glycoprotein-1	0.027	1	1
Toxoplasma gondii	ATP-binding cassette transporter ABC.B1	0.027	1	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.027	1	1
Trichomonas vaginalis	ABC transporter, putative	0.027	1	1
Echinococcus multilocularis	ATP binding cassette sub family B	0.0087	0.2619	0.2619
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0089	0.2719	0.2719
Leishmania major	ATP-binding cassette protein subfamily B, member 2, putative	0.027	1	1
Leishmania major	p-glycoprotein	0.027	1	1
Loa Loa (eye worm)	ABC transporter	0.0087	0.2619	0.2619
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.027	1	1
Giardia lamblia	ABC transporter, putative	0.01	0.3123	1
Mycobacterium leprae	PROBABLE DRUGS-TRANSPORT TRANSMEMBRANE ATP-BINDING PROTEIN ABC TRANSPORTER	0.0087	0.2619	0.5
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.027	1	1
Brugia malayi	multidrug resistance related protein 1	0.01	0.3123	0.3123
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.027	1	1
Brugia malayi	Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog	0.003	0.0311	0.0311
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.027	1	1
Schistosoma mansoni	multidrug resistance protein	0.01	0.3123	0.3123
Mycobacterium ulcerans	transmembrane ABC transporter ATP-binding protein	0.0087	0.2619	0.5
Echinococcus granulosus	multidrug resistance associated protein 1	0.01	0.3123	0.3123
Schistosoma mansoni	voltage-gated potassium channel	0.0097	0.303	0.303
Trypanosoma cruzi	multidrug resistance-associated protein, putative	0.01	0.3123	1
Echinococcus multilocularis	ATP binding cassette sub family B	0.0087	0.2619	0.2619
Trypanosoma brucei	multidrug resistance protein E	0.01	0.3123	1
Trypanosoma brucei	multidrug resistance-associated protein, putative	0.01	0.3123	1
Entamoeba histolytica	ATP-binding cassette protein, putative	0.01	0.3123	0.0834
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.027	1	1
Leishmania major	ATP-binding cassette protein subfamily C, member 1, putative	0.01	0.3123	0.0682
Entamoeba histolytica	hypothetical protein	0.01	0.3123	0.0834
Schistosoma mansoni	ATP-binding cassette sub-family B member 6 mitochondrial precursor (abc6)	0.0084	0.2497	0.2497
Echinococcus multilocularis	ATP binding cassette sub family B	0.0087	0.2619	0.2619
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.003	0.0311	0.0311
Brugia malayi	multidrug Resistance Protein family member (mrp-5), putative	0.0087	0.2619	0.2619
Loa Loa (eye worm)	hypothetical protein	0.01	0.3123	0.3123
Wolbachia endosymbiont of Brugia malayi	ABC-type protease secretion system, ATPase and permease component, AprD	0.0087	0.2619	0.5
Echinococcus multilocularis	voltage gated potassium channel	0.003	0.0311	0.0311
Loa Loa (eye worm)	hypothetical protein	0.0192	0.687	0.687
Trichomonas vaginalis	abcb9, putative	0.027	1	1
Schistosoma mansoni	voltage-gated potassium channel	0.003	0.0311	0.0311
Leishmania major	p-glycoprotein e	0.01	0.3123	0.0682
Wolbachia endosymbiont of Brugia malayi	ABC-type multidrug transport system, ATPase and permease component	0.0087	0.2619	0.5
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.027	1	1
Mycobacterium ulcerans	transmembrane ABC transporter ATP-binding protein	0.0087	0.2619	0.5
Plasmodium falciparum	multidrug resistance protein 1	0.027	1	1
Schistosoma mansoni	multidrug resistance protein	0.027	1	1
Brugia malayi	ABC transporter transmembrane region family protein	0.0084	0.2497	0.2497
Schistosoma mansoni	multidrug resistance protein	0.01	0.3123	0.3123
Entamoeba histolytica	P-glycoprotein 6, putative	0.0087	0.2619	0.0163
Giardia lamblia	Multidrug resistance-associated protein 1	0.0096	0.3	0.8044
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.027	1	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.027	1	1
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0078	0.2273	0.2273
Echinococcus multilocularis	sodium channel protein	0.0091	0.2776	0.2776
Loa Loa (eye worm)	hypothetical protein	0.0192	0.687	0.687
Toxoplasma gondii	ABC transporter transmembrane region domain-containing protein	0.027	1	1
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.027	1	1
Entamoeba histolytica	ABC transporter, putative	0.01	0.3123	0.0834
Trichomonas vaginalis	taga, putative	0.027	1	1
Loa Loa (eye worm)	hypothetical protein	0.0084	0.2497	0.2497
Brugia malayi	ABC transporter family protein	0.0087	0.2619	0.2619
Loa Loa (eye worm)	ATP-binding cassette sub-family B member 2	0.027	1	1
Echinococcus granulosus	sodium channel protein	0.0091	0.2776	0.2776
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0089	0.2719	0.2719
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0078	0.2273	0.2273
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.027	1	1
Brugia malayi	ABC transporter family protein	0.0087	0.2619	0.2619
Entamoeba histolytica	P-glycoprotein 5, putative	0.027	1	1
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0089	0.2719	0.2719
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.027	1	1
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.027	1	1
Schistosoma mansoni	voltage-gated potassium channel	0.0097	0.303	0.303
Echinococcus granulosus	multidrug resistance protein 1	0.027	1	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0084	0.2497	0.2497
Loa Loa (eye worm)	hypothetical protein	0.027	1	1
Entamoeba histolytica	ATP-binding cassette protein, putative	0.01	0.3123	0.0834
Chlamydia trachomatis	ABC transporter ATP binding protein/permease	0.027	1	0.5
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.027	1	1
Brugia malayi	P-glycoprotein-like protein	0.0087	0.2619	0.2619
Schistosoma mansoni	smdr1	0.0087	0.2619	0.2619
Entamoeba histolytica	P-glycoprotein-5	0.027	1	1
Entamoeba histolytica	ATP-binding cassette protein, putative	0.01	0.3123	0.0834
Echinococcus multilocularis	multidrug resistance protein 1	0.0186	0.661	0.661
Loa Loa (eye worm)	hypothetical protein	0.027	1	1
Entamoeba histolytica	P-glyco protein 6, putative	0.027	1	1
Trypanosoma brucei	multidrug resistance-associated protein, putative	0.01	0.3123	1
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.027	1	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.027	1	1
Leishmania major	ATP-binding cassette protein subfamily C, member 5, putative	0.01	0.3123	0.0682
Loa Loa (eye worm)	ABC transporter	0.0087	0.2619	0.2619
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0087	0.2619	0.2619
Echinococcus granulosus	5'partial\|ATP binding cassette sub family B	0.0267	0.9878	0.9878
Echinococcus multilocularis	ATP binding cassette sub family B	0.0267	0.9878	0.9878
Schistosoma mansoni	smdr2	0.027	1	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0186	0.661	0.661
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.027	1	1
Schistosoma mansoni	multidrug resistance protein	0.01	0.3123	0.3123
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.027	1	1
Mycobacterium leprae	PROBABLE DRUGS-TRANSPORT TRANSMEMBRANE ATP-BINDING PROTEIN ABC TRANSPORTER	0.0087	0.2619	0.5
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.027	1	1
Echinococcus granulosus	voltage gated potassium channel	0.003	0.0311	0.0311
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.027	1	1
Trichomonas vaginalis	ABC transporter, putative	0.027	1	1
Brugia malayi	ABC transporter	0.0084	0.2497	0.2497
Leishmania major	pentamidine resistance protein 1	0.01	0.3123	0.0682
Entamoeba histolytica	P-glycoprotein-2	0.027	1	1
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.027	1	1
Brugia malayi	ABC transporter family protein	0.0087	0.2619	0.2619
Echinococcus granulosus	multidrug resistance associated protein 7	0.01	0.3123	0.3123
Brugia malayi	hypothetical protein	0.0087	0.2619	0.2619
Loa Loa (eye worm)	hypothetical protein	0.003	0.0311	0.0311
Echinococcus granulosus	multidrug resistance protein 1	0.0186	0.661	0.661
Echinococcus granulosus	ATP binding cassette sub family B	0.0087	0.2619	0.2619
Schistosoma mansoni	multidrug resistance protein	0.0087	0.2619	0.2619
Loa Loa (eye worm)	hypothetical protein	0.0096	0.3	0.3
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0089	0.2719	0.2719
Entamoeba histolytica	P-glycoprotein-2, putative	0.027	1	1
Leishmania major	ABC-thiol transporter	0.01	0.3123	0.0682
Echinococcus multilocularis	multidrug resistance protein 1	0.027	1	1
Schistosoma mansoni	voltage-gated potassium channel	0.003	0.0311	0.0311
Brugia malayi	ABC transporter family protein	0.027	1	1
Entamoeba histolytica	ATP-binding cassette protein, putative	0.01	0.3123	0.0834
Schistosoma mansoni	multidrug resistance protein	0.027	1	1
Giardia lamblia	MRP-like ABC transporter	0.01	0.3123	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0084	0.2497	0.2497
Brugia malayi	ABC transporter transmembrane region family protein	0.0087	0.2619	0.2619
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.027	1	1
Trichomonas vaginalis	abcb9, putative	0.027	1	1
Echinococcus granulosus	multidrug resistance protein 1	0.0186	0.661	0.661
Echinococcus multilocularis	multidrug resistance protein 1	0.027	1	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.027	1	1
Echinococcus multilocularis		0.0087	0.2619	0.2619
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.027	1	1
Echinococcus granulosus	ATP binding cassette sub family B	0.0084	0.2497	0.2497
Echinococcus multilocularis	ATP binding cassette sub family B	0.0087	0.2619	0.2619
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.027	1	1
Brugia malayi	ABC transporter transmembrane region family protein	0.01	0.3123	0.3123
Onchocerca volvulus		0.027	1	0.5
Echinococcus granulosus	multidrug resistance protein 1	0.027	1	1
Echinococcus granulosus	multidrug resistance protein 1	0.027	1	1
Loa Loa (eye worm)	ABC transporter	0.0087	0.2619	0.2619
Schistosoma mansoni	multidrug resistance protein	0.027	1	1
Trichomonas vaginalis	abcb9, putative	0.027	1	1
Trichomonas vaginalis	ABC transporter, putative	0.027	1	1
Leishmania major	ATP-binding cassette protein subfamily C, member 2, putative	0.01	0.3123	0.0682
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.027	1	1
Mycobacterium ulcerans	component linked with the assembly of cytochrome transport transmembrane ATP-binding protein ABC transporter CydD	0.0087	0.2619	0.5
Entamoeba histolytica	P-glycoprotein 6, putative	0.0087	0.2619	0.0163
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.027	1	1
Leishmania major	calcium channel protein, putative,ion transporter, putative	0.0091	0.2776	0.0213
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.027	1	1
Entamoeba histolytica	multidrug resistance protein, putative	0.01	0.3123	0.0834
Echinococcus multilocularis	multidrug resistance associated protein 7	0.01	0.3123	0.3123
Brugia malayi	ABC transporter	0.0087	0.2619	0.2619
Loa Loa (eye worm)	multidrug resistance protein 3	0.027	1	1
Echinococcus granulosus	ATP binding cassette sub family B	0.0087	0.2619	0.2619
Toxoplasma gondii	ABC transporter transmembrane region domain-containing protein	0.01	0.3123	0.0682
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0084	0.2497	0.2497
Schistosoma mansoni	ATP-binding cassette sub-family B member 7 mitochondrial precursor (abc7)	0.0087	0.2619	0.2619
Schistosoma mansoni	multidrug resistance protein	0.01	0.3123	0.3123
Trichomonas vaginalis	conserved hypothetical protein	0.0084	0.2497	0.2497
Mycobacterium ulcerans	transmembrane ABC transporter ATP-binding protein	0.0087	0.2619	0.5
Loa Loa (eye worm)	hypothetical protein	0.0078	0.2271	0.2271
Leishmania major	ATP-binding cassette protein subfamily C, member 6, putative	0.01	0.3123	0.0682
Loa Loa (eye worm)	ABC transporter transmembrane region family protein	0.01	0.3123	0.3123
Giardia lamblia	Multidrug resistance-associated protein 1	0.01	0.3123	1
Plasmodium vivax	multidrug resistance protein 1, putative	0.027	1	1
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.027	1	1
Mycobacterium tuberculosis	Probable transmembrane multidrug efflux pump	0.027	1	1
Trichomonas vaginalis	ABC transporter, putative	0.027	1	1
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.003	0.0311	0.0311
Loa Loa (eye worm)	inward rectifying k channel family protein 1	0.0192	0.687	0.687
Loa Loa (eye worm)	hypothetical protein	0.0087	0.2619	0.2619
Toxoplasma gondii	hypothetical protein	0.0192	0.687	0.5759

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	> 25000 nM	Inhibitory activity against human eosinophil C-C chemokine receptor type 3 using [125I]- human eotaxin as the radioligand	ChEMBL.	11378373
IC50 (binding)	> 25000 nM	Inhibitory activity against human eosinophil C-C chemokine receptor type 3 using [125I]- human eotaxin as the radioligand	ChEMBL.	11378373

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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

Detailed information for compound 45283