TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 278.731 | Formula: C15H15ClO3
H donors: 0 H acceptors: 2 LogP: 2.34 Rotable bonds: 0
Rule of 5 violations (Lipinski): 1
SMILES: C=C1C(=O)O[C@H]2[C@H]1CCC(=C1[C@@H]2C(=C(C1=O)Cl)C)C
InChi: 1S/C15H15ClO3/c1-6-4-5-9-7(2)15(18)19-14(9)11-8(3)12(16)13(17)10(6)11/h9,11,14H,2,4-5H2,1,3H3/t9-,11-,14-/m0/s1
InChiKey: QRNFDMALRHVCKB-CHIMOYNISA-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
Mycobacterium ulcerans	aldehyde dehydrogenase	0.007	0.3959	0.2134
Giardia lamblia	Vacuolar ATP synthase subunit B	0.0054	0.232	0.5
Schistosoma mansoni	3-hydroxyacyl-CoA dehydrogenase	0.0066	0.3569	0.1626
Schistosoma mansoni	ATP synthase beta subunit	0.013	1	1
Toxoplasma gondii	ATP synthase beta subunit ATP-B	0.013	1	1
Brugia malayi	3-hydroxyacyl-CoA dehydrogenase type II	0.0066	0.3569	0.1626
Mycobacterium tuberculosis	Probable ATP synthase beta chain AtpD	0.013	1	1
Leishmania major	3-oxoacyl-(acyl-carrier protein) reductase, putative	0.0066	0.3569	0.1626
Chlamydia trachomatis	type III secretion system ATPase	0.013	1	1
Trypanosoma cruzi	ATP synthase subunit beta, mitochondrial, putative	0.013	1	1
Mycobacterium tuberculosis	Probable short-chain type dehydrogenase/reductase	0.0066	0.3569	0.1626
Trichomonas vaginalis	ATP synthase beta subunit, putative	0.0054	0.232	1
Echinococcus granulosus	ATP synthase subunit beta mitochondrial	0.013	1	1
Entamoeba histolytica	V-type ATPase, B subunit, putative	0.0054	0.232	1
Toxoplasma gondii	aldehyde dehydrogenase	0.007	0.3959	0.2134
Mycobacterium ulcerans	aldehyde dehydrogenase	0.007	0.3959	0.2134
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.007	0.3959	0.2134
Giardia lamblia	Vacuolar ATP synthase catalytic subunit A	0.0054	0.232	0.5
Echinococcus granulosus	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0066	0.3569	0.1626
Treponema pallidum	flagellum-specific ATP synthase (fliI)	0.013	1	1
Echinococcus multilocularis	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0066	0.3569	0.1626
Mycobacterium leprae	PROBABLE ATP SYNTHASE BETA CHAIN ATPD	0.013	1	1
Echinococcus multilocularis	ATP synthase subunit beta, mitochondrial	0.013	1	1
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0066	0.3569	0.1626
Loa Loa (eye worm)	ATP synthase subunit beta	0.0099	0.6901	1
Leishmania major	ATPase beta subunit, putative	0.013	1	1
Wolbachia endosymbiont of Brugia malayi	ATP synthase F0F1 subunit beta	0.013	1	1
Trypanosoma brucei	ATP synthase subunit beta, mitochondrial	0.013	1	1
Schistosoma mansoni	aldehyde dehydrogenase	0.007	0.3959	0.2134
Trichomonas vaginalis	ATP synthase alpha subunit mitochondrial, putative	0.0054	0.232	1
Leishmania major	ATPase beta subunit, putative	0.013	1	1
Schistosoma mansoni	aldehyde dehydrogenase	0.007	0.3959	0.2134
Mycobacterium ulcerans	F0F1 ATP synthase subunit beta	0.013	1	1
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0066	0.3569	0.1626
Entamoeba histolytica	V-type ATPase, A subunit, putative	0.0054	0.232	1
Trichomonas vaginalis	ATP synthase, putative	0.0054	0.232	1
Loa Loa (eye worm)	3-hydroxyacyl-CoA dehydrogenase type II	0.0062	0.312	0.1746
Mycobacterium ulcerans	aldehyde dehydrogenase	0.007	0.3959	0.2134
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.007	0.3959	0.2134
Plasmodium falciparum	ATP synthase subunit beta, mitochondrial	0.013	1	1
Plasmodium vivax	ATP synthase subunit beta, mitochondrial, putative	0.013	1	1
Onchocerca volvulus	ATP synthase subunit alpha, mitochondrial homolog	0.0054	0.232	0.5
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.007	0.3959	0.2134
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.007	0.3959	0.2134

Activities

Activity type	Activity value	Assay description	Source	Reference
IC100 (binding)	= 20 uM	Concentration required for complete inhibition of Nuclear factor kappa B DNA binding	ChEMBL.	15537359
IC100 (binding)	= 20 uM	Inhibition of NFkappaB DNA binding by EMSA	ChEMBL.	16570920
IC100 (binding)	= 20 uM	Concentration required for complete inhibition of Nuclear factor kappa B DNA binding	ChEMBL.	15537359
IC100 (binding)	= 20 uM	Inhibition of NFkappaB DNA binding by EMSA	ChEMBL.	16570920
pIC100 (binding)	= -1.3	Concentration required for complete inhibition of Nuclear factor kappa B DNA binding	ChEMBL.	15537359
pIC100 (binding)	= -1.3	Concentration required for complete inhibition of Nuclear factor kappa B DNA binding	ChEMBL.	15537359

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: CHEMBL370683

Bibliographic References

2 literature references were 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 332868