TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 500.523 | Formula: C27H20N2O6S
H donors: 1 H acceptors: 5 LogP: 4.55 Rotable bonds: 8
Rule of 5 violations (Lipinski): 2
SMILES: COc1cc(ccc1OCc1ccc(cc1)C(=O)O)/C=C/1\SC(=O)N(C1=O)Cc1ccccc1C#N
InChi: 1S/C27H20N2O6S/c1-34-23-12-18(8-11-22(23)35-16-17-6-9-19(10-7-17)26(31)32)13-24-25(30)29(27(33)36-24)15-21-5-3-2-4-20(21)14-28/h2-13H,15-16H2,1H3,(H,31,32)/b24-13-
InChiKey: ZBWZSZODQYVUMZ-CFRMEGHHSA-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
Loa Loa (eye worm)	hypothetical protein	0.0335	0.4906	0.9737
Loa Loa (eye worm)	transcription factor SMAD2	0.0134	0.1883	0.3738
Echinococcus multilocularis	FTZ F1 alpha	0.0156	0.2207	0.3253
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0969	0.1922
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0061	0.0783	0.5
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0156	0.2207	0.3253
Schistosoma mansoni	hypothetical protein	0.0038	0.0439	0.0647
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0156	0.2207	0.4381
Brugia malayi	Latrophilin receptor protein 2	0.0018	0.0129	0.021
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0344	0.5038	1
Onchocerca volvulus		0.0074	0.0969	0.1412
Brugia malayi	hypothetical protein	0.0074	0.0969	0.1576
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0156	0.2207	0.3253
Schistosoma mansoni	nuclear receptor	0.0074	0.0969	0.1427
Schistosoma mansoni	hypothetical protein	0.0192	0.2752	0.4055
Schistosoma mansoni	thyroid hormone receptor	0.0294	0.4286	0.6316
Schistosoma mansoni	apoferritin-2	0.001	0.0012	0.0017
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0969	0.1922
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0156	0.2207	0.3593
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0969	0.1922
Schistosoma mansoni	RAR-like nuclear receptor	0.0156	0.2207	0.3253
Onchocerca volvulus	Protein ultraspiracle homolog	0.0156	0.2207	0.4233
Giardia lamblia	Fructose-bisphosphate aldolase	0.0674	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0969	0.1922
Loa Loa (eye worm)	hypothetical protein	0.0156	0.2207	0.4381
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0294	0.4286	0.6316
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0082	0.1101	0.1623
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0156	0.2207	0.3593
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0674	1	1
Schistosoma mansoni	ferritin	0.001	0.0012	0.0017
Brugia malayi	tailless protein	0.0074	0.0969	0.1576
Brugia malayi	Nuclear hormone receptor E75	0.0074	0.0969	0.1576
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0156	0.2207	0.3253
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0156	0.2207	0.3253
Loa Loa (eye worm)	DR-78	0.0074	0.0969	0.1922
Loa Loa (eye worm)	hypothetical protein	0.0156	0.2207	0.4381
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0082	0.1101	0.1623
Loa Loa (eye worm)	nuclear hormone receptor	0.0074	0.0969	0.1922
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0082	0.1101	0.1623
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0032	0.0348	0.0692
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0156	0.2207	0.3253
Schistosoma mansoni	retinoic acid receptor RXR	0.0156	0.2207	0.3253
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0969	0.1922
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0074	0.0969	0.1427
Echinococcus granulosus	expressed protein	0.001	0.0012	0.0017
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0156	0.2207	0.4233
Schistosoma mansoni	ferritin	0.001	0.0012	0.0017
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0156	0.2207	0.3253
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0156	0.2207	0.3253
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0156	0.2207	0.4381
Echinococcus multilocularis	nuclear receptor nhr 48	0.0074	0.0969	0.1427
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0074	0.0969	0.1427
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0156	0.2207	0.3253
Brugia malayi	steroid hormone receptor	0.0156	0.2207	0.3593
Brugia malayi	nuclear receptor RXR	0.0074	0.0969	0.1576
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0156	0.2207	0.3593
Schistosoma mansoni	thyroid hormone receptor	0.0294	0.4286	0.6316
Brugia malayi	hypothetical protein	0.0082	0.1101	0.1792
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0969	0.1922
Loa Loa (eye worm)	MH2 domain-containing protein	0.0134	0.1883	0.3738
Brugia malayi	CXXC zinc finger family protein	0.0032	0.0348	0.0567
Brugia malayi	ecdysteroid receptor	0.0324	0.474	0.7713
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0138	0.1941	0.286
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0439	0.0872
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0156	0.2207	0.3253
Loa Loa (eye worm)	hypothetical protein	0.0156	0.2207	0.4381
Loa Loa (eye worm)	hypothetical protein	0.0156	0.2207	0.4381
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0082	0.1101	0.1623
Brugia malayi	ecdysone receptor	0.0074	0.0969	0.1576
Brugia malayi	Nuclear hormone receptor E75	0.0074	0.0969	0.1576
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0018	0.0129	0.0191
Echinococcus multilocularis	dnaJ subfamily B	0.046	0.6786	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0674	1	1
Brugia malayi	conserved hypotetical protein	0.0074	0.0969	0.1576
Onchocerca volvulus		0.0156	0.2207	0.4233
Brugia malayi	nuclear hormone receptor	0.0156	0.2207	0.3593
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0674	1	0.5
Schistosoma mansoni	cpg binding protein	0.0034	0.0376	0.0554
Echinococcus multilocularis	GPCR, family 2	0.0018	0.0129	0.0191
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0074	0.0969	0.1427
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0018	0.0129	0.0257
Brugia malayi	nuclear receptor NHR-67	0.0074	0.0969	0.1576
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0156	0.2207	0.3253
Schistosoma mansoni	cpg binding protein	0.0032	0.0348	0.0513
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0156	0.2207	0.3593
Schistosoma mansoni	hypothetical protein	0.0192	0.2752	0.4055
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0056	0.0706	0.1149
Brugia malayi	nuclear receptor NHR-88	0.0156	0.2207	0.3593
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0969	0.1922
Onchocerca volvulus	Bile acid receptor homolog	0.0324	0.474	1
Schistosoma mansoni	nuclear hormone receptor	0.0074	0.0969	0.1427
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0074	0.0969	0.1427
Brugia malayi	MH2 domain containing protein	0.0134	0.1883	0.3065
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0674	1	1
Schistosoma mansoni	hypothetical protein	0.0018	0.0129	0.0191
Brugia malayi	orphan nuclear receptor NR2E1	0.0074	0.0969	0.1576
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0156	0.2207	0.3253
Brugia malayi	nuclear receptor NHR-88	0.0074	0.0969	0.1576
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0156	0.2207	0.3253
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0156	0.2207	0.3253
Loa Loa (eye worm)	steroid hormone receptor	0.0156	0.2207	0.4381
Schistosoma mansoni	nuclear receptor	0.0074	0.0969	0.1427
Brugia malayi	photoreceptor-specific nuclear receptor	0.0156	0.2207	0.3593
Schistosoma mansoni	hypothetical protein	0.0018	0.0129	0.0191
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0156	0.2207	0.4381
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0156	0.2207	0.3253
Brugia malayi	hypothetical protein	0.0074	0.0969	0.1576
Schistosoma mansoni	ferritin	0.001	0.0012	0.0017
Brugia malayi	nuclear hormone receptor family member nhr-6	0.0074	0.0969	0.1576
Schistosoma mansoni	ferritin light chain	0.001	0.0012	0.0017
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.001	0.0013	0.0019
Schistosoma mansoni	ferritin	0.001	0.0012	0.0017
Loa Loa (eye worm)	hypothetical protein	0.0082	0.1101	0.2186
Schistosoma mansoni	hypothetical protein	0.046	0.6786	1
Wolbachia endosymbiont of Brugia malayi	bacterioferritin/cytochrome b1	0.001	0.0012	0.5
Brugia malayi	F/Y-rich N-terminus family protein	0.001	0.0011	0.0018
Echinococcus granulosus	GPCR family 2	0.0018	0.0129	0.0191
Schistosoma mansoni	nuclear hormone receptor	0.0074	0.0969	0.1427
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0156	0.2207	0.4381
Loa Loa (eye worm)	hypothetical protein	0.0324	0.474	0.9407
Echinococcus granulosus	geminin	0.0192	0.2752	0.4055
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0156	0.2207	0.3593
Schistosoma mansoni	hypothetical protein	0.0018	0.0129	0.0191
Brugia malayi	hypothetical protein	0.0082	0.1101	0.1792
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0156	0.2207	0.4381
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0674	1	1
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0706	0.1402
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0329	0.4815	1
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0156	0.2207	0.3593
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.0074	0.0969	0.1427
Brugia malayi	nuclear hormone receptor family member odr-7	0.0074	0.0969	0.1576
Brugia malayi	nuclear receptor RXR	0.0082	0.1101	0.1792
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.001	0.0013	0.0019
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0329	0.4815	1
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0074	0.0969	0.1427
Schistosoma mansoni	ferritin light chain	0.001	0.0012	0.0017
Echinococcus granulosus	nuclear receptor subfamily 4 group A	0.0074	0.0969	0.1427
Brugia malayi	latrophilin 2 splice variant baaae	0.0038	0.0439	0.0715
Schistosoma mansoni	hypothetical protein	0.0138	0.1941	0.286
Onchocerca volvulus	Nuclear receptor subfamily 6 group A member 1 homolog	0.0074	0.0969	0.1412
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0138	0.1941	0.286
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0056	0.0706	0.1149
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0674	1	1
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.0074	0.0969	0.1427
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0969	0.1922
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0018	0.0129	0.021
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0156	0.2207	0.3253
Schistosoma mansoni	coup transcription factor	0.0156	0.2207	0.3253
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0674	1	1
Loa Loa (eye worm)	nuclear receptor NHR-67	0.0074	0.0969	0.1922
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0674	1	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0418	0.6144	1
Schistosoma mansoni	nuclear hormone receptor	0.0156	0.2207	0.3253
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0156	0.2207	0.3253
Brugia malayi	Steroid receptor seven-up type 2	0.0156	0.2207	0.3593
Echinococcus granulosus	ecdysone induced protein 78C	0.0156	0.2207	0.3253
Echinococcus granulosus	thyroid hormone receptor alpha	0.0074	0.0969	0.1427
Schistosoma mansoni	hypothetical protein	0.0018	0.0129	0.0191
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.0074	0.0969	0.1922
Schistosoma mansoni	zinc finger protein	0.0074	0.0969	0.1427
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0156	0.2207	0.3253
Echinococcus granulosus	ferritin	0.001	0.0012	0.0017
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0018	0.0129	0.0191
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0969	0.1922
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.0329	0.4815	1
Loa Loa (eye worm)	hypothetical protein	0.0082	0.1101	0.2186
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0056	0.0706	0.1402
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0674	1	1
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0069	0.0894	0.1317
Loa Loa (eye worm)	hypothetical protein	0.0082	0.1101	0.2186
Loa Loa (eye worm)	histone methyltransferase	0.001	0.0013	0.0025
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0156	0.2207	0.4381
Echinococcus multilocularis	ecdysone induced protein 78C	0.0156	0.2207	0.3253
Echinococcus granulosus	dnaJ subfamily B	0.046	0.6786	1
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0969	0.1922
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0156	0.2207	0.4381
Onchocerca volvulus	Nuclear receptor subfamily 6 group A member 1 homolog	0.0074	0.0969	0.1412
Schistosoma mansoni	nuclear receptor nhr-48	0.0074	0.0969	0.1427
Schistosoma mansoni	cpg binding protein	0.0034	0.0376	0.0554
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0156	0.2207	0.3253
Loa Loa (eye worm)	hypothetical protein	0.0156	0.2207	0.4381
Echinococcus granulosus	nuclear receptor nhr 48	0.0074	0.0969	0.1427
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0156	0.2207	0.3593
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0969	0.1922
Brugia malayi	nuclear hormone receptor	0.0074	0.0969	0.1576
Echinococcus multilocularis	geminin	0.0192	0.2752	0.4055
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0156	0.2207	0.3593
Echinococcus multilocularis	cpg binding protein	0.0034	0.0376	0.0554
Echinococcus multilocularis	expressed protein	0.001	0.0012	0.0017
Echinococcus granulosus	cpg binding protein	0.0034	0.0376	0.0554
Brugia malayi	Nuclear hormone receptor-like 1	0.0344	0.5038	0.82
Brugia malayi	nuclear receptor subfamily 1, group D, member 1, putative	0.0074	0.0969	0.1576
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0156	0.2207	0.3593
Echinococcus granulosus	FTZ F1 alpha	0.0156	0.2207	0.3253
Echinococcus multilocularis	nuclear receptor subfamily 4 group A	0.0074	0.0969	0.1427
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.0074	0.0969	0.1427
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0129	0.0257
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0156	0.2207	0.3593
Loa Loa (eye worm)	hypothetical protein	0.0082	0.1101	0.2186
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0156	0.2207	0.3593
Onchocerca volvulus		0.0074	0.0969	0.1412
Loa Loa (eye worm)	hypothetical protein	0.0156	0.2207	0.4381
Loa Loa (eye worm)	hypothetical protein	0.0082	0.1101	0.2186
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0156	0.2207	0.3593
Loa Loa (eye worm)	hypothetical protein	0.0156	0.2207	0.4381
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0156	0.2207	0.3253
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0156	0.2207	0.3253
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0074	0.0969	0.1427
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0018	0.0129	0.0191
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0969	0.1922
Treponema pallidum	fructose-bisphosphate aldolase	0.0674	1	1
Echinococcus multilocularis	ferritin	0.001	0.0012	0.0017
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0156	0.2207	0.3593
Schistosoma mansoni	apoferritin-2	0.001	0.0012	0.0017
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0018	0.0129	0.0191
Brugia malayi	Nuclear hormone receptor-like 1	0.0344	0.5038	0.82

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (binding)	= 17 %	Inhibition of 6x-histidine-tagged human recombinant ATX expressed in HEK293 cells assessed as lysophosphatidulcholine release at 5 uM	ChEMBL.	20536182

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: CHEMBL1173099

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 1152207