TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 463.504 | Formula: C21H25N3O7S
H donors: 3 H acceptors: 6 LogP: -1.08 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: COC(=O)c1noc(c1)/C=C\[C@H]1NC[C@H](C1)SC1=C(C(=O)O)N2[C@H]([C@H]1C)[C@H](C2=O)[C@H](O)C
InChi: 1S/C21H25N3O7S/c1-9-16-15(10(2)25)19(26)24(16)17(20(27)28)18(9)32-13-6-11(22-8-13)4-5-12-7-14(23-31-12)21(29)30-3/h4-5,7,9-11,13,15-16,22,25H,6,8H2,1-3H3,(H,27,28)/b5-4-/t9-,10-,11-,13+,15-,16-/m1/s1
InChiKey: MVFIICWBKUPEBL-VZFQYJDLSA-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	voltage and ligand gated potassium channel, putative	0.002	0.0307	0.1414
Schistosoma mansoni	twik family of potassium channels-related	0.0015	0.0141	0.0141
Schistosoma mansoni	voltage-gated potassium channel	0.0041	0.1009	0.1009
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0141	0.0141
Schistosoma mansoni	twik family of potassium channels-related	0.0015	0.0141	0.0141
Onchocerca volvulus		0.0015	0.0141	0.5
Brugia malayi	Twik (KCNK-like) family of potasium channels, alpha subunit 40	0.0015	0.0141	0.1578
Loa Loa (eye worm)	S-phase kinase-associated protein 1A	0.0015	0.0141	0.0141
Trypanosoma cruzi	calcium-activated potassium channel, putative	0.0015	0.0141	0.5
Brugia malayi	hypothetical protein	0.0015	0.0141	0.1578
Giardia lamblia	Hypothetical protein	0.0015	0.0141	0.5
Trypanosoma brucei	calcium/potassium channel (CAKC), putative	0.0015	0.0141	0.5
Onchocerca volvulus		0.0015	0.0141	0.5
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0141	0.0141
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0727	0.0727
Schistosoma mansoni	twik family of potassium channels-related	0.0015	0.0141	0.0141
Brugia malayi	hypothetical protein	0.0015	0.0141	0.1578
Trypanosoma cruzi	calcium/potassium channel (CAKC), putative	0.0015	0.0141	0.5
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.005	0.1316	1
Entamoeba histolytica	calcium-gated potassium channel protein, putative	0.0015	0.0141	0.5
Loa Loa (eye worm)	hypothetical protein	0.0307	1	1
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.005	0.1316	1
Schistosoma mansoni	hypothetical protein	0.0307	1	1
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0141	0.0141
Loa Loa (eye worm)	TWK-28 protein	0.0015	0.0141	0.0141
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0141	0.0141
Trypanosoma cruzi	ion transport protein, putative	0.0015	0.0141	0.5
Schistosoma mansoni	calcium-activated potassium channel	0.0307	1	1
Echinococcus multilocularis	twik family of potassium channels	0.0015	0.0141	0.0141
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0141	0.0141
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 38. C. elegans sup-9 ortholog	0.0015	0.0141	0.1578
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0141	0.0141
Loa Loa (eye worm)	large conductance calcium-activated potassium channel alpha subunit ai	0.0015	0.0141	0.0141
Trypanosoma cruzi	calcium/potassium channel (CAKC), putative	0.0015	0.0141	0.5
Schistosoma mansoni	calcium-activated potassium channel	0.0292	0.9495	0.9495
Echinococcus multilocularis	potassium channel subfamily K	0.0015	0.0141	0.0141
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0141	0.0141
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 30.	0.0015	0.0141	0.1578
Leishmania major	calcium/potassium channel (CAKC), putative	0.0015	0.0141	0.5
Plasmodium falciparum	potassium channel	0.0015	0.0141	0.5
Echinococcus multilocularis	twik family of potassium channels	0.0015	0.0141	0.0141
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0141	0.0141
Echinococcus granulosus	twik family of potassium channels	0.0015	0.0141	0.0141
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 21	0.0015	0.0141	0.1578
Echinococcus granulosus	Two pore potassium channel protein sup 9	0.0015	0.0141	0.0141
Loa Loa (eye worm)	TWK-7 protein	0.0015	0.0141	0.0141
Trypanosoma cruzi	hypothetical protein, conserved	0.0015	0.0141	0.5
Schistosoma mansoni	calcium-activated potassium channel	0.0015	0.0141	0.0141
Schistosoma mansoni	twik family of potassium channels-related	0.0015	0.0141	0.0141
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 12	0.0015	0.0141	0.1578
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0141	0.0141
Schistosoma mansoni	twik family of potassium channels-related	0.0015	0.0141	0.0141
Loa Loa (eye worm)	potassium voltage-gated channel subfamily Q member 5	0.0015	0.0141	0.0141
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0141	0.0141
Echinococcus multilocularis	TWiK family of potassium channels protein 7	0.0015	0.0141	0.0141
Schistosoma mansoni	hypothetical protein	0.0015	0.0141	0.0141
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0141	0.0141
Toxoplasma gondii	ion channel protein	0.0015	0.0141	0.5
Schistosoma mansoni	calcium-activated potassium channel	0.0015	0.0141	0.0141
Loa Loa (eye worm)	hypothetical protein	0.0154	0.4832	0.4832
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0141	0.0141
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0141	0.0141
Echinococcus multilocularis	potassium channel subfamily K 8	0.0015	0.0141	0.0141
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0141	0.0141
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0141	0.0141
Mycobacterium ulcerans	transmembrane cation transporter	0.0015	0.0141	0.5
Echinococcus multilocularis	small conductance calcium activated potassium	0.0307	1	1
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0141	0.0141
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0141	0.0141
Echinococcus multilocularis	potassium channel subfamily K 8	0.0015	0.0141	0.0141
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0141	0.0141
Echinococcus multilocularis	Two pore potassium channel protein sup 9	0.0015	0.0141	0.0141
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0141	0.0141
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 39A	0.0015	0.0141	0.1578
Trypanosoma cruzi	calcium-activated potassium channel, putative	0.0015	0.0141	0.5
Plasmodium falciparum	potassium channel	0.0015	0.0141	0.5
Mycobacterium ulcerans	ion transport protein	0.0015	0.0141	0.5
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0141	0.0141
Echinococcus multilocularis	calcium activated potassium channel variant	0.0015	0.0141	0.0141
Loa Loa (eye worm)	uncoordinated protein 58	0.0015	0.0141	0.0141
Onchocerca volvulus		0.0015	0.0141	0.5
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 17	0.0015	0.0141	0.1578
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0141	0.0141
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 28	0.0015	0.0141	0.1578
Onchocerca volvulus		0.0015	0.0141	0.5
Leishmania major	potassium channel subunit-like protein	0.0015	0.0141	0.5
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.002	0.0307	0.1414
Loa Loa (eye worm)	hypothetical protein	0.0138	0.4299	0.4299
Trypanosoma cruzi	hypothetical protein, conserved	0.0015	0.0141	0.5
Schistosoma mansoni	twik family of potassium channels-related	0.0015	0.0141	0.0141
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0141	0.0141
Schistosoma mansoni	twik family of potassium channels-related	0.0015	0.0141	0.0141
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0037	0.0893	0.0893
Echinococcus granulosus	potassium channel subfamily K 8	0.0015	0.0141	0.0141
Mycobacterium tuberculosis	Possible transmembrane cation transporter	0.0015	0.0141	0.5
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0141	0.0141
Onchocerca volvulus		0.0015	0.0141	0.5
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 24	0.0015	0.0141	0.1578
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 35	0.0015	0.0141	0.1578
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0141	0.0141
Plasmodium vivax	potassium channel, putative	0.0015	0.0141	0.5
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0141	0.0141
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0141	0.0141
Trypanosoma cruzi	ion transport protein, putative	0.0015	0.0141	0.5
Onchocerca volvulus		0.0015	0.0141	0.5
Onchocerca volvulus		0.0015	0.0141	0.5
Echinococcus granulosus	twik family of potassium channels	0.0015	0.0141	0.0141
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0141	0.0141
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 39B	0.0015	0.0141	0.1578
Trypanosoma brucei	calcium-activated potassium channel, putative	0.0015	0.0141	0.5
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0037	0.0893	0.0893
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 7	0.0015	0.0141	0.1578
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0141	0.0141
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0037	0.0893	1
Leishmania major	hypothetical protein, conserved	0.0015	0.0141	0.5
Leishmania major	hypothetical protein, conserved	0.0015	0.0141	0.5
Toxoplasma gondii	ion channel protein	0.0015	0.0141	0.5
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0141	0.0141
Echinococcus granulosus	potassium channel subfamily K	0.0015	0.0141	0.0141
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0141	0.0141
Leishmania major	ion transport protein-like protein	0.0015	0.0141	0.5
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0037	0.0893	0.0893
Plasmodium vivax	potassium channel, putative	0.0015	0.0141	0.5
Echinococcus granulosus	potassium channel subfamily K 8	0.0015	0.0141	0.0141
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 19. C. elegans unc-58 ortholog	0.0015	0.0141	0.1578
Onchocerca volvulus		0.0015	0.0141	0.5
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 5	0.0015	0.0141	0.1578
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0141	0.0141
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 32	0.0015	0.0141	0.1578
Echinococcus granulosus	TWiK family of potassium channels protein 7	0.0015	0.0141	0.0141
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0141	0.0141
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 45	0.0015	0.0141	0.1578
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 13	0.0015	0.0141	0.1578
Schistosoma mansoni	voltage-gated potassium channel	0.0041	0.1009	0.1009
Schistosoma mansoni	twik family of potassium channels-related	0.0015	0.0141	0.0141
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0141	0.0141
Echinococcus granulosus	calcium activated potassium channel variant	0.0015	0.0141	0.0141

Activities

Activity type	Activity value	Assay description	Source	Reference
MIC (functional)	= 0.025 ug ml-1	Minimum inhibitory concentration of the compound against E. coli 055 was determined by agar dilution method using Mueller-Hinton	ChEMBL.	11133095
MIC (functional)	= 0.025 ug ml-1	Minimum inhibitory concentration of the compound against E. coli 1507E was determined by agar dilution method using Mueller-Hinton	ChEMBL.	11133095
Relativity (functional)	= 1.35	Relative half life of hydrolosis of the compound to meropenem by partially purified porcine renal DHP-I was determined	ChEMBL.	11133095

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: CHEMBL2111569

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 1681075