TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 334.451 | Formula: C23H26O2
H donors: 2 H acceptors: 2 LogP: 6.09 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: CC1=C[C@H](C(CC1)C(=C)C)c1c(O)cc(cc1O)c1ccc(cc1)C
InChi: 1S/C23H26O2/c1-14(2)19-10-7-16(4)11-20(19)23-21(24)12-18(13-22(23)25)17-8-5-15(3)6-9-17/h5-6,8-9,11-13,19-20,24-25H,1,7,10H2,2-4H3/t19?,20-/m1/s1
InChiKey: BBINOZROCFCGOR-GFOWMXPYSA-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	cannabinoid receptor 1 (brain)	Starlite/ChEMBL	References
Homo sapiens	cannabinoid receptor 2 (macrophage)	Starlite/ChEMBL	References

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
Brugia malayi	hypothetical protein	0.0083	0.0267	0.0169
Brugia malayi	gamma-secretase subunit aph-1	0.0562	0.3438	0.3372
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.007	0.0182	0.0338
Loa Loa (eye worm)	hypothetical protein	0.0596	0.3666	0.3603
Loa Loa (eye worm)	hypothetical protein	0.0359	0.2094	0.2015
Echinococcus granulosus	thyroid hormone receptor alpha	0.0854	0.5369	1
Echinococcus granulosus	gamma secretase subunit aph 1	0.0562	0.3438	0.6403
Schistosoma mansoni	zinc finger protein	0.0238	0.1293	0.2327
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0359	0.2094	0.4224
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0596	0.3666	0.6828
Brugia malayi	nuclear hormone receptor family member odr-7	0.0238	0.1293	0.1206
Brugia malayi	hypothetical protein	0.0238	0.1293	0.1206
Brugia malayi	Presenilin spe-4	0.0083	0.0267	0.0169
Brugia malayi	hypothetical protein	0.0115	0.0481	0.0385
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0144	0.0676	0.1259
Brugia malayi	Presenilin spe-4	0.0083	0.0267	0.0169
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.0238	0.1293	0.2327
Trypanosoma brucei	Aph-1 protein, putative	0.0219	0.1169	0.9136
Entamoeba histolytica	presenilin 1 peptidase, putative	0.0236	0.128	1
Loa Loa (eye worm)	hypothetical protein	0.0238	0.1293	0.1206
Brugia malayi	nuclear receptor NHR-67	0.0238	0.1293	0.1206
Loa Loa (eye worm)	hypothetical protein	0.0238	0.1293	0.1206
Echinococcus granulosus	ecdysone induced protein 78C	0.0596	0.3666	0.6828
Toxoplasma gondii	hypothetical protein	0.0083	0.0267	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0359	0.2094	0.2015
Brugia malayi	hypothetical protein	0.0359	0.2094	0.2015
Loa Loa (eye worm)	hypothetical protein	0.0238	0.1293	0.1206
Brugia malayi	ecdysone receptor	0.0238	0.1293	0.1206
Trypanosoma brucei	presenilin-like aspartic peptidase, putative	0.0236	0.128	1
Brugia malayi	nuclear receptor RXR	0.0238	0.1293	0.1206
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0359	0.2094	0.4005
Onchocerca volvulus		0.0238	0.1293	0.0227
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0596	0.3666	0.6828
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0596	0.3666	0.3603
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0596	0.3666	0.3603
Schistosoma mansoni	thyroid hormone receptor	0.0741	0.4621	0.9297
Loa Loa (eye worm)	hypothetical protein	0.1554	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0596	0.3666	0.3603
Echinococcus multilocularis	presenilin	0.0236	0.128	0.2582
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0238	0.1293	0.2408
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.007	0.0182	0.0366
Loa Loa (eye worm)	hypothetical protein	0.0238	0.1293	0.1206
Echinococcus granulosus	FTZ F1 alpha	0.0596	0.3666	0.6828
Schistosoma mansoni	RAR-like nuclear receptor	0.0596	0.3666	0.7297
Brugia malayi	N-terminal motif family protein	0.0207	0.1091	0.1001
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0596	0.3666	0.7396
Echinococcus multilocularis	presenilin enhancer 2	0.0221	0.1184	0.2389
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0596	0.3666	0.7297
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0238	0.1293	0.2408
Schistosoma mansoni	gamma-secretase subunit aph-1	0.0562	0.3438	0.6819
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0596	0.3666	0.3603
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.071	0.4414	0.8221
Echinococcus multilocularis	gamma secretase subunit aph 1	0.0562	0.3438	0.6935
Loa Loa (eye worm)	hypothetical protein	0.0238	0.1293	0.1206
Brugia malayi	Nuclear hormone receptor E75	0.0238	0.1293	0.1206
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0596	0.3666	0.7396
Loa Loa (eye worm)	hypothetical protein	0.0238	0.1293	0.1206
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0596	0.3666	0.7396
Schistosoma mansoni	nuclear hormone receptor	0.0238	0.1293	0.2327
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0596	0.3666	0.3603
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.0351	0.2041	0.4117
Brugia malayi	nuclear receptor NHR-88	0.0596	0.3666	0.3603
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0359	0.2094	0.2015
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0596	0.3666	0.7297
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0359	0.2094	0.4005
Brugia malayi	hypothetical protein	0.0359	0.2094	0.2015
Brugia malayi	conserved hypotetical protein	0.0238	0.1293	0.1206
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0596	0.3666	0.7396
Brugia malayi	hypothetical protein	0.0238	0.1293	0.1206
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0596	0.3666	0.3603
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0144	0.0676	0.1364
Loa Loa (eye worm)	nuclear receptor NHR-67	0.0238	0.1293	0.1206
Schistosoma mansoni	nuclear hormone receptor	0.0238	0.1293	0.2327
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0596	0.3666	0.3603
Loa Loa (eye worm)	hypothetical protein	0.0238	0.1293	0.1206
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0596	0.3666	0.6828
Onchocerca volvulus		0.0238	0.1293	0.0227
Leishmania major	presenilin-like aspartic peptidase, putative,presenilin-like aspartic peptidase, clan AD, family A22A, putative	0.0236	0.128	1
Echinococcus granulosus	microtubule associated protein 2	0.0792	0.4957	0.9232
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0596	0.3666	0.3603
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0238	0.1293	0.2608
Schistosoma mansoni	coup transcription factor	0.0596	0.3666	0.7297
Brugia malayi	hypothetical protein	0.0083	0.0267	0.0169
Brugia malayi	Nuclear hormone receptor E75	0.0238	0.1293	0.1206
Brugia malayi	Presenilin-like protein At2g29900	0.0083	0.0267	0.0169
Loa Loa (eye worm)	nuclear hormone receptor	0.0238	0.1293	0.1206
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.0238	0.1293	0.2327
Trichomonas vaginalis	Clan AD, family A22, presenilin-like aspartic peptidase	0.0236	0.128	1
Loa Loa (eye worm)	hypothetical protein	0.0596	0.3666	0.3603
Brugia malayi	Nuclear hormone receptor-like 1	0.0359	0.2094	0.2015
Brugia malayi	nuclear hormone receptor	0.0596	0.3666	0.3603
Schistosoma mansoni	nuclear hormone receptor	0.0596	0.3666	0.7297
Echinococcus multilocularis	FTZ F1 alpha	0.0596	0.3666	0.7396
Brugia malayi	Presenilin spe-4	0.0083	0.0267	0.0169
Loa Loa (eye worm)	hypothetical protein	0.0207	0.1091	0.1001
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0596	0.3666	0.3603
Loa Loa (eye worm)	presenilin spe-4	0.0083	0.0267	0.0169
Echinococcus multilocularis	Nicastrin	0.0115	0.0481	0.097
Loa Loa (eye worm)	hypothetical protein	0.0238	0.1293	0.1206
Onchocerca volvulus	Protein ultraspiracle homolog	0.0596	0.3666	0.2891
Echinococcus multilocularis	microtubule associated protein 2	0.0792	0.4957	1
Brugia malayi	gamma-secretase subunit pen-2	0.0221	0.1184	0.1096
Loa Loa (eye worm)	gamma-secretase subunit aph-1	0.0562	0.3438	0.3372
Echinococcus multilocularis	nuclear receptor subfamily 4 group A	0.0238	0.1293	0.2608
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0596	0.3666	0.7297
Trypanosoma cruzi	presenilin-like aspartic peptidase, putative	0.0236	0.128	1
Loa Loa (eye worm)	hypothetical protein	0.0238	0.1293	0.1206
Schistosoma mansoni	hypothetical protein	0.0144	0.0676	0.1036
Loa Loa (eye worm)	hypothetical protein	0.0596	0.3666	0.3603
Brugia malayi	Nuclear hormone receptor-like 1	0.0596	0.3666	0.3603
Echinococcus multilocularis	Nicastrin	0.0115	0.0481	0.097
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0596	0.3666	0.6828
Mycobacterium ulcerans	short chain dehydrogenase	0.1424	0.9138	1
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0596	0.3666	0.6828
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0596	0.3666	0.6828
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0596	0.3666	0.7396
Brugia malayi	nuclear hormone receptor	0.0238	0.1293	0.1206
Loa Loa (eye worm)	hypothetical protein	0.0115	0.0481	0.0385
Trypanosoma cruzi	Aph-1 protein, putative	0.0219	0.1169	0.9136
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0359	0.2094	0.39
Brugia malayi	nuclear receptor NHR-88	0.0238	0.1293	0.1206
Brugia malayi	Presenilin family protein	0.0236	0.128	0.1192
Echinococcus granulosus	nuclear receptor nhr 48	0.0238	0.1293	0.2408
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0596	0.3666	0.2891
Echinococcus multilocularis	nuclear receptor nhr 48	0.0238	0.1293	0.2608
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0238	0.1293	0.2408
Brugia malayi	steroid hormone receptor	0.1213	0.7742	0.7719
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0596	0.3666	0.7396
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0596	0.3666	0.7297
Schistosoma mansoni	nuclear receptor	0.0238	0.1293	0.2327
Brugia malayi	orphan nuclear receptor NR2E1	0.0238	0.1293	0.1206
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0596	0.3666	0.3603
Loa Loa (eye worm)	hypothetical protein	0.0596	0.3666	0.3603
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0596	0.3666	0.7297
Echinococcus granulosus	presenilin enhancer 2	0.0221	0.1184	0.2205
Toxoplasma gondii	aldehyde dehydrogenase	0.007	0.0182	0.1936
Echinococcus granulosus	Nicastrin	0.0115	0.0481	0.0895
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0741	0.4621	0.9323
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.0238	0.1293	0.1206
Trypanosoma brucei	Presenilin enhancer-2 subunit of gamma secretase, putative	0.0067	0.0161	0.1259
Schistosoma mansoni	nuclear receptor nhr-48	0.0238	0.1293	0.2327
Loa Loa (eye worm)	hypothetical protein	0.0596	0.3666	0.3603
Brugia malayi	hypothetical protein	0.0115	0.0481	0.0385
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0238	0.1293	0.2608
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0596	0.3666	0.3603
Loa Loa (eye worm)	hypothetical protein	0.0359	0.2094	0.2015
Loa Loa (eye worm)	gamma-secretase subunit pen-2	0.0221	0.1184	0.1096
Loa Loa (eye worm)	hypothetical protein	0.0238	0.1293	0.1206
Brugia malayi	hypothetical protein	0.0083	0.0267	0.0169
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0238	0.1293	0.2608
Schistosoma mansoni	hypothetical protein	0.0115	0.0481	0.0626
Onchocerca volvulus	Bile acid receptor homolog	0.1554	1	1
Loa Loa (eye worm)	steroid hormone receptor	0.1213	0.7742	0.7719
Brugia malayi	nuclear hormone receptor family member nhr-6	0.0238	0.1293	0.1206
Echinococcus multilocularis	ecdysone induced protein 78C	0.0596	0.3666	0.7396
Trichomonas vaginalis	Clan AD, family A22, presenilin-like aspartic peptidase	0.0236	0.128	1
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0596	0.3666	0.7297
Loa Loa (eye worm)	hypothetical protein	0.0596	0.3666	0.3603
Onchocerca volvulus	Nuclear receptor subfamily 6 group A member 1 homolog	0.0238	0.1293	0.0227
Trypanosoma cruzi	presenilin-like aspartic peptidase, putative	0.0236	0.128	1
Schistosoma mansoni	microtubule-associated protein tau	0.0792	0.4957	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0596	0.3666	0.3603
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0596	0.3666	0.3603
Echinococcus granulosus	presenilin	0.0236	0.128	0.2384
Schistosoma mansoni	subfamily A22A unassigned peptidase (A22 family)	0.0236	0.128	0.23
Schistosoma mansoni	retinoic acid receptor RXR	0.071	0.4414	0.8863
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0596	0.3666	0.3603
Brugia malayi	nuclear receptor RXR	0.0359	0.2094	0.2015
Onchocerca volvulus	Nuclear receptor subfamily 6 group A member 1 homolog	0.0238	0.1293	0.0227
Schistosoma mansoni	nuclear receptor	0.0238	0.1293	0.2327
Loa Loa (eye worm)	hypothetical protein	0.0596	0.3666	0.3603
Loa Loa (eye worm)	hypothetical protein	0.0359	0.2094	0.2015
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.007	0.0182	0.0183
Brugia malayi	nuclear receptor subfamily 1, group D, member 1, putative	0.0238	0.1293	0.1206
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0596	0.3666	0.3603
Loa Loa (eye worm)	hypothetical protein	0.0359	0.2094	0.2015
Brugia malayi	photoreceptor-specific nuclear receptor	0.0596	0.3666	0.3603
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0596	0.3666	0.3603
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0596	0.3666	0.3603
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0596	0.3666	0.7297
Loa Loa (eye worm)	hypothetical protein	0.0359	0.2094	0.2015
Loa Loa (eye worm)	hypothetical protein	0.0238	0.1293	0.1206
Loa Loa (eye worm)	hypothetical protein	0.0238	0.1293	0.1206
Trypanosoma cruzi	Aph-1 protein, putative	0.0219	0.1169	0.9136
Loa Loa (eye worm)	DR-78	0.0238	0.1293	0.1206
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0596	0.3666	0.3603
Mycobacterium tuberculosis	Probable oxidoreductase	0.1424	0.9138	1
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0596	0.3666	0.3603
Trichomonas vaginalis	Clan AD, family A22, presenilin-like aspartic peptidase	0.0236	0.128	1
Brugia malayi	Steroid receptor seven-up type 2	0.0596	0.3666	0.3603
Schistosoma mansoni	thyroid hormone receptor	0.0741	0.4621	0.9297
Loa Loa (eye worm)	hypothetical protein	0.0238	0.1293	0.1206
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0596	0.3666	0.3603
Onchocerca volvulus		0.0596	0.3666	0.2891
Echinococcus granulosus	nuclear receptor subfamily 4 group A	0.0238	0.1293	0.2408
Brugia malayi	tailless protein	0.0238	0.1293	0.1206

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= -6.43	Binding affinity to CB2 receptor (unknown origin)	ChEMBL.	17521177
Ki (binding)	= -6.2	Binding affinity at CB1 receptor	ChEMBL.	17980589
Ki (binding)	= -6.2	Binding affinity to CB1 receptor (unknown origin)	ChEMBL.	17521177
Ki (binding)	= 374.4 nM	Binding affinity to CB2 receptor (unknown origin)	ChEMBL.	17521177
Ki (binding)	= 374.4 nM	Binding affinity to CB2 receptor (unknown origin)	ChEMBL.	17521177
Ki (binding)	= 638.1 nM	Binding affinity to CB1 receptor (unknown origin)	ChEMBL.	17521177
Ki (binding)	= 638.1 nM	Binding affinity to CB1 receptor (unknown origin)	ChEMBL.	17521177
Log Ki (binding)	= 6.2	Binding affinity at CB1 receptor	ChEMBL.	17980589
Log Ki (binding)	= 6.2	Binding affinity to CB1 receptor (unknown origin)	ChEMBL.	17521177
Log Ki (binding)	= 6.43	Binding affinity to CB2 receptor (unknown origin)	ChEMBL.	17521177

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: CHEMBL241758

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 446488