TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 361.248 | Formula: C11H16N5O7P
H donors: 4 H acceptors: 7 LogP: -3.02 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: COC1C(COP(=O)(O)O)OC(C1O)n1cnc2c1ncnc2N
InChi: 1S/C11H16N5O7P/c1-21-8-5(2-22-24(18,19)20)23-11(7(8)17)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17H,2H2,1H3,(H2,12,13,14)(H2,18,19,20)
InChiKey: RUDAEXXULRVEOW-UHFFFAOYSA-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
Brugia malayi	Dopamine receptor protein 2	0.0047	0.0027	0.0027
Schistosoma mansoni	hypothetical protein	0.0047	0.0027	0.0027
Schistosoma mansoni	sodium/chloride dependent transporter	0.0089	0.0178	0.0178
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0027	0.0027
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0047	0.0027	0.0027
Loa Loa (eye worm)	hypothetical protein	0.0446	0.147	0.147
Loa Loa (eye worm)	hypothetical protein	0.0446	0.147	0.147
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0027	0.0027
Schistosoma mansoni	biogenic amine (dopamine) receptor	0.0047	0.0027	0.0027
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0047	0.0027	0.0027
Echinococcus granulosus	L aminoadipate semialdehyde	0.0097	0.0207	0.0181
Loa Loa (eye worm)	serotonin transporter b	0.0089	0.0178	0.0178
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0027	0.0027
Schistosoma mansoni	hypothetical protein	0.0047	0.0027	0.0027
Loa Loa (eye worm)	gonadotropin-releasing hormone receptor 2	0.0047	0.0027	0.0027
Trypanosoma brucei	glutaminyl cyclase, putative	0.0446	0.147	0.5
Brugia malayi	hypothetical protein	0.0047	0.0027	0.0027
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0027	0.0027
Schistosoma mansoni	neuropeptide F-like receptor	0.0047	0.0027	0.0027
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0047	0.0027	0.0027
Schistosoma mansoni	alpha-1 adrenergic receptor	0.0047	0.0027	0.0027
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0027	0.0027
Echinococcus multilocularis	n acetylated alpha linked acidic dipeptidase 2	0.0446	0.147	0.1447
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0027	0.0027
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0027	0.0027
Brugia malayi	Dopamine receptor protein 1, putative (partial)	0.0047	0.0027	0.0027
Brugia malayi	G protein-coupled receptor F59B2.13	0.0047	0.0027	0.0027
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0027	0.0027
Brugia malayi	hypothetical protein	0.0047	0.0027	0.0027
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0047	0.0027	0.0027
Leishmania major	glutaminyl cyclase, putative	0.0446	0.147	0.5
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0027	0.0027
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0047	0.0027	0.0027
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0027	0.0027
Schistosoma mansoni	muscarinic acetylcholine (GAR) receptor	0.0047	0.0027	0.0027
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0027	0.0027
Loa Loa (eye worm)	melatonin receptor type 1A	0.0047	0.0027	0.0027
Brugia malayi	Dopamine receptor protein 1	0.0047	0.0027	0.0027
Schistosoma mansoni	growth hormone secretagogue receptor	0.0047	0.0027	0.0027
Schistosoma mansoni	amine GPCR	0.0047	0.0027	0.0027
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0027	0.0027
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0089	0.0178	0.0178
Brugia malayi	neuropeptide F receptor	0.0047	0.0027	0.0027
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0027	0.0027
Schistosoma mansoni	hypothetical protein	0.0047	0.0027	0.0027
Mycobacterium tuberculosis	Probable lipoprotein aminopeptidase LpqL	0.0446	0.147	0.5
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0047	0.0027	0.0027
Schistosoma mansoni	histamine-responsive GPCR (AAF21638)	0.0047	0.0027	0.0027
Brugia malayi	hypothetical protein	0.0047	0.0027	0.0027
Loa Loa (eye worm)	hypothetical protein	0.0446	0.147	0.147
Loa Loa (eye worm)	G-protein coupled receptor	0.0047	0.0027	0.0027
Schistosoma mansoni	aminoadipate-semialdehyde dehydrogenase	0.0097	0.0207	0.0207
Mycobacterium ulcerans	hypothetical protein	0.0446	0.147	0.5
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0027	0.0027
Trichomonas vaginalis	Clan MH, family M28, aminopeptidase S-like metallopeptidase	0.0446	0.147	0.5
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0027	0.0027
Brugia malayi	AKH receptor	0.0047	0.0027	0.0027
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0027	0.0027
Trypanosoma cruzi	glutaminyl cyclase, putative	0.0446	0.147	0.5
Schistosoma mansoni	peptide (FMRFamide/somatostatin)-like receptor	0.0047	0.0027	0.0027
Echinococcus granulosus	serotonin transporter	0.0089	0.0178	0.0151
Schistosoma mansoni	biogenic amine (octopamine/dopamine) receptor	0.0047	0.0027	0.0027
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0027	0.0027
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0047	0.0027	0.0027
Trichomonas vaginalis	conserved hypothetical protein	0.0446	0.147	0.5
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0027	0.0027
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0027	0.0027
Schistosoma mansoni	histamine h1 receptor	0.0047	0.0027	0.0027
Brugia malayi	Serotonin receptor	0.0047	0.0027	0.0027
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0027	0.0027
Schistosoma mansoni	biogenic amine receptor	0.0047	0.0027	0.0027
Schistosoma mansoni	biogenic amine receptor	0.0047	0.0027	0.0027
Brugia malayi	hypothetical protein	0.0047	0.0027	0.0027
Schistosoma mansoni	thyrotropin-releasing hormone receptor	0.0047	0.0027	0.0027
Schistosoma mansoni	peptide (FMRFamide/somatostatin)-like receptor	0.0047	0.0027	0.0027
Schistosoma mansoni	amine GPCR	0.0047	0.0027	0.0027
Echinococcus multilocularis	serotonin transporter	0.0089	0.0178	0.0151
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0027	0.0027
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0027	0.0027
Echinococcus granulosus	endoplasmic reticulum metallopeptidase 1	0.0446	0.147	0.1447
Brugia malayi	Dopamine receptor	0.0047	0.0027	0.0027
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0027	0.0027
Brugia malayi	G-protein-linked acetylcholine receptor protein 2, putative	0.0047	0.0027	0.0027
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0027	0.0027
Schistosoma mansoni	ancient conserved domain protein 2 (cyclin m2)	0.0047	0.0027	0.0027
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0047	0.0027	0.0027
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0027	0.0027
Loa Loa (eye worm)	solute carrier family 6 member 4	0.0089	0.0178	0.0178
Brugia malayi	follicle stimulating hormone receptor	0.0047	0.0027	0.0027
Brugia malayi	larval opioid receptor	0.0047	0.0027	0.0027
Mycobacterium ulcerans	lipoprotein aminopeptidase LpqL	0.0446	0.147	0.5
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0027	0.0027
Brugia malayi	Unidentified vitellogenin-linked transcript protein 6, putative	0.0047	0.0027	0.0027
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0027	0.0027
Brugia malayi	Serotonin/octopamine receptor family protein 7	0.0047	0.0027	0.0027
Echinococcus multilocularis	endoplasmic reticulum metallopeptidase 1	0.0446	0.147	0.1447
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0027	0.0027
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0027	0.0027
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0027	0.0027
Schistosoma mansoni	biogenic amine (dopamine) receptor	0.0047	0.0027	0.0027
Loa Loa (eye worm)	G-protein coupled receptor	0.0047	0.0027	0.0027
Trypanosoma cruzi	glutaminyl cyclase, putative	0.0446	0.147	0.5
Schistosoma mansoni	peptide (allatostatin)-like receptor	0.0047	0.0027	0.0027
Schistosoma mansoni	opsin-like receptor	0.0047	0.0027	0.0027
Echinococcus granulosus	endoplasmic reticulum metallopeptidase 1	0.0446	0.147	0.1447
Brugia malayi	G protein-coupled receptor	0.0047	0.0027	0.0027
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0027	0.0027
Schistosoma mansoni	amine GPCR	0.0047	0.0027	0.0027
Schistosoma mansoni	neuropeptide f receptor 76f	0.0047	0.0027	0.0027
Brugia malayi	sulfakinin receptor protein	0.0047	0.0027	0.0027
Brugia malayi	gonadotropin-releasing hormone receptor 2	0.0047	0.0027	0.0027
Loa Loa (eye worm)	hypothetical protein	0.0097	0.0207	0.0207
Toxoplasma gondii	peptidase, M28 family protein	0.0446	0.147	0.5
Schistosoma mansoni	neuropeptide receptor	0.0047	0.0027	0.0027
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0047	0.0027	0.0027
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0047	0.0027	0.0027
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0027	0.0027
Schistosoma mansoni	opsin-like receptor	0.0047	0.0027	0.0027
Schistosoma mansoni	neuropeptide receptor	0.0047	0.0027	0.0027
Brugia malayi	Tachykinin-like peptides receptor 99D	0.0047	0.0027	0.0027
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0027	0.0027
Onchocerca volvulus		0.0097	0.0207	0.0181
Schistosoma mansoni	NAALADASE L peptidase (M28 family)	0.0446	0.147	0.147
Brugia malayi	neuropeptide F receptor	0.0047	0.0027	0.0027
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0027	0.0027
Brugia malayi	RE15519p	0.0047	0.0027	0.0027
Schistosoma mansoni	glutaminyl-peptide cyclotransferase-related	0.0446	0.147	0.147
Schistosoma mansoni	neuropeptide receptor	0.0047	0.0027	0.0027
Brugia malayi	putative neuropeptide receptor NPR1	0.0047	0.0027	0.0027
Leishmania major	hypothetical protein, conserved	0.0446	0.147	0.5
Loa Loa (eye worm)	leucyl aminopeptidase	0.0446	0.147	0.147
Schistosoma mansoni	biogenic amine (dopamine) receptor	0.0047	0.0027	0.0027
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0089	0.0178	0.0178
Loa Loa (eye worm)	G-protein-linked acetylcholine receptor protein 2	0.0047	0.0027	0.0027
Schistosoma mansoni	glutaminyl cyclase (M28 family)	0.2801	1	1
Echinococcus multilocularis	endoplasmic reticulum metallopeptidase 1	0.0446	0.147	0.1447
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0416	0.1361	0.1361
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0027	0.0027
Onchocerca volvulus	Fxna peptidase homolog	0.0446	0.147	0.1447
Schistosoma mansoni	nicalin (M28 family)	0.0446	0.147	0.147
Loa Loa (eye worm)	TYRA-2 protein	0.0047	0.0027	0.0027
Loa Loa (eye worm)	hypothetical protein	0.2801	1	1
Echinococcus granulosus	biogenic amine 5HT receptor	0.0416	0.1361	0.1338
Loa Loa (eye worm)	hypothetical protein	0.0089	0.0178	0.0178
Brugia malayi	hypothetical protein	0.0047	0.0027	0.0027
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0027	0.0027
Onchocerca volvulus	Fxna peptidase homolog	0.0446	0.147	0.1447
Schistosoma mansoni	hypothetical protein	0.0047	0.0027	0.0027
Schistosoma mansoni	neuropeptide F-like receptor	0.0047	0.0027	0.0027
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0027	0.0027
Brugia malayi	ORL1-like opioid receptor	0.0047	0.0027	0.0027
Echinococcus granulosus	glutaminyl peptide cyclotransferase	0.2801	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0446	0.147	0.5
Onchocerca volvulus	Glutaminyl cyclase homolog	0.2801	1	1
Brugia malayi	hypothetical protein	0.0047	0.0027	0.0027
Loa Loa (eye worm)	hypothetical protein	0.0089	0.0178	0.0178
Schistosoma mansoni	biogenic amine receptor	0.0047	0.0027	0.0027
Brugia malayi	hypothetical protein	0.0047	0.0027	0.0027
Schistosoma mansoni	Fxna peptidase (M28 family)	0.0446	0.147	0.147
Brugia malayi	hypothetical protein	0.0047	0.0027	0.0027
Loa Loa (eye worm)	neuropeptide F receptor	0.0047	0.0027	0.0027
Brugia malayi	leucyl aminopeptidase	0.0446	0.147	0.147
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0027	0.0027
Brugia malayi	GnHR receptor homolog	0.0047	0.0027	0.0027
Schistosoma mansoni	myosin xvIII	0.0047	0.0027	0.0027
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0027	0.0027
Loa Loa (eye worm)	5-hydroxytryptamine 2C receptor	0.0047	0.0027	0.0027
Brugia malayi	putative neuropeptide receptor	0.0047	0.0027	0.0027
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0027	0.0027
Mycobacterium tuberculosis	Conserved protein	0.0446	0.147	0.5
Loa Loa (eye worm)	neuropeptide F receptor	0.0047	0.0027	0.0027
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0027	0.0027
Schistosoma mansoni	peptide (allatostatin/somatostatin)-like receptor	0.0047	0.0027	0.0027
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0027	0.0027
Onchocerca volvulus		0.0446	0.147	0.1447
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0027	0.0027
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0027	0.0027
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0047	0.0027	0.0027
Schistosoma mansoni	adenoreceptor	0.0047	0.0027	0.0027
Schistosoma mansoni	peptide (FMRFamide/neurokinin-3)-like receptor	0.0047	0.0027	0.0027
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0027	0.0027
Echinococcus multilocularis	biogenic amine (5HT) receptor	0.0416	0.1361	0.1338
Toxoplasma gondii	hypothetical protein	0.0446	0.147	0.5
Brugia malayi	aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase	0.0097	0.0207	0.0207
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0058	0.0067	0.0067
Brugia malayi	G-protein coupled receptor	0.0047	0.0027	0.0027
Onchocerca volvulus	Fxna peptidase homolog	0.0446	0.147	0.1447
Echinococcus multilocularis	L aminoadipate semialdehyde	0.0097	0.0207	0.0181
Schistosoma mansoni	neuropeptide receptor	0.0047	0.0027	0.0027
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0058	0.0067	0.0067
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0067	0.0067
Brugia malayi	FXNA	0.0446	0.147	0.147
Schistosoma mansoni	amine GPCR	0.0047	0.0027	0.0027
Loa Loa (eye worm)	hypothetical protein	0.0446	0.147	0.147
Brugia malayi	nicalin	0.0446	0.147	0.147
Trichomonas vaginalis	conserved hypothetical protein	0.0446	0.147	0.5
Treponema pallidum	sodium- and chloride- dependent transporter	0.0089	0.0178	0.5
Echinococcus multilocularis	glutaminyl peptide cyclotransferase	0.2801	1	1
Brugia malayi	hypothetical protein	0.0047	0.0027	0.0027
Brugia malayi	G-protein coupled receptor	0.0047	0.0027	0.0027
Schistosoma mansoni	amine GPCR	0.0047	0.0027	0.0027
Schistosoma mansoni	opsin-like receptor	0.0047	0.0027	0.0027
Brugia malayi	hypothetical protein	0.0047	0.0027	0.0027
Brugia malayi	Melatonin receptor type 1A	0.0047	0.0027	0.0027
Brugia malayi	Serotonin receptor	0.1885	0.6683	0.6683
Loa Loa (eye worm)	norepinephrine transporter	0.0089	0.0178	0.0178
Loa Loa (eye worm)	hypothetical protein	0.0089	0.0178	0.0178
Onchocerca volvulus		0.0089	0.0178	0.0151
Loa Loa (eye worm)	unidentified vitellogenin-linked transcript protein 6	0.0047	0.0027	0.0027
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0058	0.0067	0.0067

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition index (functional)	= 0.085	Inhibition index was the ratio between KM of AMP and Ki of AK II	ChEMBL.	6286970
Inhibition index (functional)	= 0.13	Inhibition index was the ratio between KM of AMP and Ki of AK III	ChEMBL.	6286970
Inhibition index (functional)	= 0.34	Inhibition index was the ratio between KM of AMP and Ki of AK M	ChEMBL.	6286970
Ki (binding)	= 0.63 mM	Competitive inhibitory constant with Rat adenylate kinase III	ChEMBL.	6286970
Ki (binding)	= 0.94 mM	Competitive inhibitory constant with Rat adenylate kinase II isozyme	ChEMBL.	6286970
Ki (binding)	= 1.7 mM	Competitive inhibitory constant with Rat adenylate kinase M isozyme	ChEMBL.	6286970
Relative inhibition index (functional)	= 2.6	Relative inhibition index was the ratio between AK-M and AK III	ChEMBL.	6286970
Relative inhibition index (functional)	= 4	Relative inhibition index was the ratio between AK-M and AK II	ChEMBL.	6286970
Relative Vmax (binding)	> 0	Relative Vmax value to rat adenylate kinase II.	ChEMBL.	6286970
Relative Vmax (binding)	> 0	Relative Vmax value to rat adenylate kinase III.	ChEMBL.	6286970
Relative Vmax (binding)	> 0	Relative Vmax value to Adenylate kinase M isoenzyme (adenylate kinase 1, AK1)	ChEMBL.	6286970

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: 379380

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 286983