TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 362.331 | Formula: C18H18O8
H donors: 4 H acceptors: 8 LogP: -0.73 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)[C@@H]1[C@@H](C(=O)O)[C@@]23C[C@]3([C@]3([C@]41CCCC4=C2CC3)C(=O)O)C(=O)O
InChi: 1S/C18H18O8/c19-11(20)9-10(12(21)22)16-6-18(16,14(25)26)17(13(23)24)5-3-8(16)7-2-1-4-15(7,9)17/h9-10H,1-6H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)/t9-,10-,15+,16+,17?,18-/m0/s1
InChiKey: WDFFTASVTGENSX-ROINTHAPSA-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

Species	Target name	Source	Bibliographic reference
Homo sapiens	cytochrome P450, family 2, subfamily D, polypeptide 6	Starlite/ChEMBL	No references
Bacillus anthracis	Anthrax lethal factor	Starlite/ChEMBL	No references
Homo sapiens	hypoxia inducible factor 1, alpha subunit (basic helix-loop-helix transcription factor)	Starlite/ChEMBL	No references
Homo sapiens	cytochrome P450, family 1, subfamily A, polypeptide 2	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	hypoxia-induced factor 1	Get druggable targets OG5_131074	All targets in OG5_131074
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131074	All targets in OG5_131074
Brugia malayi	hypothetical protein	Get druggable targets OG5_131074	All targets in OG5_131074
Loa Loa (eye worm)	hypoxia-induced factor 1	Get druggable targets OG5_131074	All targets in OG5_131074

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	cytochrome P450	cytochrome P450, family 2, subfamily D, polypeptide 6	497 aa	425 aa	32.0 %
Brugia malayi	Cytochrome P450 family protein	cytochrome P450, family 1, subfamily A, polypeptide 2	516 aa	470 aa	26.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Mycobacterium tuberculosis	Two component sensor histidine kinase DevS	0.0339	0.0393	0.5
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0493	0.078	0.0559
Trichomonas vaginalis	cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0469	0.0721	0.0474
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0493	0.078	0.0559
Brugia malayi	Csnk2b protein	0.1687	0.3776	0.3776
Trichomonas vaginalis	CMGC family protein kinase	0.3096	0.7312	1
Echinococcus granulosus	casein kinase ii subunit alpha	0.3096	0.7312	0.7103
Trypanosoma brucei	Casein kinase II	0.3096	0.7312	1
Loa Loa (eye worm)	hypothetical protein	0.0197	0.0038	0.004
Trypanosoma cruzi	Casein kinase II subunit beta, putative	0.1687	0.3776	0.4635
Plasmodium falciparum	casein kinase II beta chain	0.1687	0.3776	0.4889
Echinococcus granulosus	cAMP and cAMP inhibited cGMP 3'5' cyclic	0.4167	1	1
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0469	0.0721	0.0474
Trichomonas vaginalis	casein kinase II beta chain, putative	0.1687	0.3776	0.4889
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0493	0.078	0.0559
Trypanosoma cruzi	Casein kinase II subunit beta, putative	0.1687	0.3776	0.4635
Trichomonas vaginalis	cAMP/cGMP cyclic nucleotide phosphodiesterase, putative	0.0469	0.0721	0.0474
Trichomonas vaginalis	casein kinase II beta chain, putative	0.1687	0.3776	0.4889
Trichomonas vaginalis	casein kinase II beta chain, putative	0.1687	0.3776	0.4889
Trichomonas vaginalis	casein kinase II beta chain, putative	0.1687	0.3776	0.4889
Trichomonas vaginalis	CMGC family protein kinase	0.3096	0.7312	1
Loa Loa (eye worm)	CMGC/CK2 protein kinase	0.3096	0.7312	0.756
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0493	0.078	0.0559
Trichomonas vaginalis	cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0469	0.0721	0.0474
Loa Loa (eye worm)	hypothetical protein	0.0469	0.0721	0.0746
Plasmodium vivax	casein kinase 2, alpha subunit, putative	0.3096	0.7312	1
Entamoeba histolytica	protein kinase domain containing protein	0.3096	0.7312	1
Trichomonas vaginalis	protein kinase ck2-beta, putative	0.0493	0.078	0.0559
Brugia malayi	casein kinase II, putaitve	0.0493	0.078	0.078
Leishmania major	protein kinase ck2 regulatory subunit, putative	0.1687	0.3776	0.4635
Trichomonas vaginalis	cGMP-dependent 3,5-cyclic phosphodiesterase, putative	0.0469	0.0721	0.0474
Trichomonas vaginalis	casein kinase II beta chain, putative	0.1687	0.3776	0.4889
Toxoplasma gondii	ck2 beta subunit	0.1687	0.3776	0.4889
Trichomonas vaginalis	casein kinase II beta chain, putative	0.1687	0.3776	0.4889
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0493	0.078	0.0559
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0493	0.078	0.0559
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0469	0.0721	0.0474
Trichomonas vaginalis	CMGC family protein kinase	0.3096	0.7312	1
Trichomonas vaginalis	CMGC family protein kinase	0.3096	0.7312	1
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0469	0.0721	0.0474
Trichomonas vaginalis	cyclic nucleotide phosphodiesterase, putative	0.0469	0.0721	0.0474
Trichomonas vaginalis	cGMP-dependent 3,5-cyclic phosphodiesterase, putative	0.0469	0.0721	0.0474
Trichomonas vaginalis	cGMP-inhibited 3,5-cyclic phosphodiesterase, putative	0.0469	0.0721	0.0474
Brugia malayi	hypothetical protein	0.0197	0.0038	0.0038
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0469	0.0721	0.0474
Giardia lamblia	Kinase, CMGC CK2	0.3096	0.7312	1
Trichomonas vaginalis	cAMP-specific phosphodiesterase, putative	0.0469	0.0721	0.0474
Echinococcus multilocularis	casein kinase ii subunit beta	0.1687	0.3776	0.3292
Trypanosoma brucei	Casein kinase II subunit beta, putative	0.1687	0.3776	0.4635
Mycobacterium ulcerans	putative regulatory protein	0.0339	0.0393	0.5
Trichomonas vaginalis	cone cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0469	0.0721	0.0474
Mycobacterium ulcerans	two component sensor histidine kinase DevS	0.0339	0.0393	0.5
Onchocerca volvulus	Casein kinase II subunit beta homolog	0.1687	0.3776	0.5
Trichomonas vaginalis	cone cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0469	0.0721	0.0474
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0493	0.078	0.0559
Onchocerca volvulus	Casein kinase II subunit beta homolog	0.1687	0.3776	0.5
Trichomonas vaginalis	rod cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0469	0.0721	0.0474
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0493	0.078	0.0559
Trichomonas vaginalis	casein kinase II beta chain, putative	0.1687	0.3776	0.4889
Trichomonas vaginalis	casein kinase II beta chain, putative	0.1687	0.3776	0.4889
Plasmodium vivax	casein kinase II beta chain, putative	0.1687	0.3776	0.4889
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0469	0.0721	0.0474
Toxoplasma gondii	CMGC kinase, CK2 family	0.3096	0.7312	1
Trichomonas vaginalis	rod cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0469	0.0721	0.0474
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0493	0.078	0.0559
Trichomonas vaginalis	casein kinase II beta chain, putative	0.1687	0.3776	0.4889
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0469	0.0721	0.0474
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0493	0.078	0.0559
Toxoplasma gondii	casein kinase ii regulatory subunit protein	0.1687	0.3776	0.4889
Brugia malayi	3'5'-cyclic nucleotide phosphodiesterase family protein	0.0469	0.0721	0.0721
Trichomonas vaginalis	casein kinase II beta chain, putative	0.1687	0.3776	0.4889
Trypanosoma cruzi	casein kinase II, putative	0.3096	0.7312	1
Trichomonas vaginalis	cAMP-specific 3,5-cyclic phosphodiesterase, putative	0.0469	0.0721	0.0474
Loa Loa (eye worm)	Csnk2b protein	0.1687	0.3776	0.3904
Loa Loa (eye worm)	hypothetical protein	0.4037	0.9672	1
Trichomonas vaginalis	cAMP-specific 3,5-cyclic phosphodiesterase, putative	0.0469	0.0721	0.0474
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0493	0.078	0.0559
Entamoeba histolytica	casein kinase II regulatory subunit family protein	0.1687	0.3776	0.4586
Echinococcus multilocularis	cAMP and cAMP inhibited cGMP 3',5' cyclic	0.4167	1	1
Entamoeba histolytica	casein kinase II regulatory subunit family protein	0.1687	0.3776	0.4586
Trichomonas vaginalis	CMGC family protein kinase	0.3096	0.7312	1
Trichomonas vaginalis	casein kinase II beta chain, putative	0.1687	0.3776	0.4889
Loa Loa (eye worm)	hypothetical protein	0.3698	0.8823	0.9122
Trichomonas vaginalis	protein kinase ck2-beta, putative	0.0493	0.078	0.0559
Mycobacterium ulcerans	putative regulatory protein	0.0339	0.0393	0.5
Mycobacterium tuberculosis	Two component sensor histidine kinase DosT	0.0339	0.0393	0.5
Schistosoma mansoni	protein kinase	0.3096	0.7312	1
Trichomonas vaginalis	cyclic nucleotide phosphodiesterase, putative	0.0469	0.0721	0.0474
Brugia malayi	Casein kinase II, alpha chain	0.3096	0.7312	0.7312
Plasmodium falciparum	casein kinase II beta chain	0.1687	0.3776	0.4889
Trichomonas vaginalis	rod cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0469	0.0721	0.0474
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0469	0.0721	0.0474
Entamoeba histolytica	casein kinase, putative	0.3096	0.7312	1
Trichomonas vaginalis	casein kinase II beta chain, putative	0.1687	0.3776	0.4889
Trichomonas vaginalis	cyclic nucleotide phosphodiesterase, putative	0.0469	0.0721	0.0474
Plasmodium falciparum	casein kinase 2, alpha subunit	0.3096	0.7312	1
Entamoeba histolytica	casein kinase II regulatory subunit family protein	0.1687	0.3776	0.4586
Trichomonas vaginalis	CMGC family protein kinase	0.3096	0.7312	1
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0469	0.0721	0.0474
Trichomonas vaginalis	CMGC family protein kinase	0.3096	0.7312	1
Trichomonas vaginalis	conserved hypothetical protein	0.0469	0.0721	0.0474
Schistosoma mansoni	casein kinase II beta subunit	0.1687	0.3776	0.4635
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0469	0.0721	0.0474
Trichomonas vaginalis	casein kinase II beta chain, putative	0.1687	0.3776	0.4889
Trichomonas vaginalis	cAMP-specific phosphodiesterase, putative	0.0469	0.0721	0.0474
Giardia lamblia	Casein kinase II beta chain	0.1687	0.3776	0.4586
Mycobacterium leprae	conserved hypothetical protein	0.0339	0.0393	0.5
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0493	0.078	0.0559
Plasmodium vivax	casein kinase II beta chain, putative	0.1687	0.3776	0.4889
Leishmania major	casein kinase II, putative	0.3096	0.7312	1
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0493	0.078	0.0559
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0469	0.0721	0.0474
Trichomonas vaginalis	casein kinase II beta chain, putative	0.1687	0.3776	0.4889
Loa Loa (eye worm)	casein kinase II	0.0493	0.078	0.0806
Echinococcus granulosus	casein kinase ii subunit beta	0.1687	0.3776	0.3292
Trichomonas vaginalis	casein kinase II beta chain, putative	0.1687	0.3776	0.4889
Plasmodium vivax	unspecified product	0.3096	0.7312	1
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0469	0.0721	0.0474
Echinococcus multilocularis	casein kinase ii subunit alpha	0.3096	0.7312	0.7103
Trichomonas vaginalis	cGMP-dependent 3,5-cyclic phosphodiesterase, putative	0.0469	0.0721	0.0474
Trichomonas vaginalis	cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0469	0.0721	0.0474

Activities

Activity type	Activity value	Assay description	Source	Reference
AC50 (functional)		PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active	ChEMBL.	No reference
AC50 (functional)		PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active	ChEMBL.	No reference
AC50 (functional)		PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active	ChEMBL.	No reference
AC50 (functional)		PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active	ChEMBL.	No reference
AC50 (functional)	= 2.511886432 uM	PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active	ChEMBL.	No reference
Potency (functional)	= 0.2512 um	PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]	ChEMBL.	No reference
Potency (functional)	= 0.2512 um	PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]	ChEMBL.	No reference
Potency (functional)	= 1 um	PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (ADMET)	= 3.1623 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]	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: CHEMBL2374026

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 1747028