TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 398.46 | Formula: C23H22N6O
H donors: 0 H acceptors: 4 LogP: 3.19 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: c1ccc(cc1)CN1CCC2C1CN(C2)c1ncnc2c1nc(o2)c1ccncc1
InChi: 1S/C23H22N6O/c1-2-4-16(5-3-1)12-28-11-8-18-13-29(14-19(18)28)21-20-23(26-15-25-21)30-22(27-20)17-6-9-24-10-7-17/h1-7,9-10,15,18-19H,8,11-14H2
InChiKey: ZRQSQJJJAAWHOY-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

Species	Target name	Source	Bibliographic reference
Homo sapiens	adenosine kinase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Trypanosoma brucei gambiense	adenosine kinase, putative	Get druggable targets OG5_128398	All targets in OG5_128398
Trypanosoma brucei	adenosine kinase, putative	Get druggable targets OG5_128398	All targets in OG5_128398
Neospora caninum	GG10762, related	Get druggable targets OG5_128398	All targets in OG5_128398
Candida albicans	putative adenosine kinase	Get druggable targets OG5_128398	All targets in OG5_128398
Candida albicans	adenosine kinase	Get druggable targets OG5_128398	All targets in OG5_128398
Leishmania mexicana	adenosine kinase, putative	Get druggable targets OG5_128398	All targets in OG5_128398
Toxoplasma gondii	kinase, pfkB family protein	Get druggable targets OG5_128398	All targets in OG5_128398
Trypanosoma cruzi	adenosine kinase, putative	Get druggable targets OG5_128398	All targets in OG5_128398
Leishmania donovani	adenosine kinase, putative	Get druggable targets OG5_128398	All targets in OG5_128398
Trypanosoma brucei	adenosine kinase, putative	Get druggable targets OG5_128398	All targets in OG5_128398
Brugia malayi	Adenosine kinase-like	Get druggable targets OG5_128398	All targets in OG5_128398
Schistosoma japonicum	ko:K00856 adenosine kinase [EC2.7.1.20], putative	Get druggable targets OG5_128398	All targets in OG5_128398
Leishmania infantum	adenosine kinase, putative	Get druggable targets OG5_128398	All targets in OG5_128398
Leishmania major	adenosine kinase, putative	Get druggable targets OG5_128398	All targets in OG5_128398
Echinococcus multilocularis	adenosine kinase	Get druggable targets OG5_128398	All targets in OG5_128398
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128398	All targets in OG5_128398
Schistosoma mansoni	adenosine kinase	Get druggable targets OG5_128398	All targets in OG5_128398
Schistosoma mansoni	adenosine kinase	Get druggable targets OG5_128398	All targets in OG5_128398
Trypanosoma congolense	adenosine kinase, putative	Get druggable targets OG5_128398	All targets in OG5_128398
Babesia bovis	adenosine kinase	Get druggable targets OG5_128398	All targets in OG5_128398
Leishmania braziliensis	adenosine kinase, putative	Get druggable targets OG5_128398	All targets in OG5_128398
Echinococcus granulosus	adenosine kinase	Get druggable targets OG5_128398	All targets in OG5_128398
Cryptosporidium parvum	adenosine kinase like ribokinase	Get druggable targets OG5_128398	All targets in OG5_128398
Onchocerca volvulus		Get druggable targets OG5_128398	All targets in OG5_128398
Trypanosoma brucei gambiense	adenosine kinase, putative	Get druggable targets OG5_128398	All targets in OG5_128398
Trypanosoma cruzi	adenosine kinase, putative	Get druggable targets OG5_128398	All targets in OG5_128398

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Trypanosoma cruzi	adenosine kinase, putative	adenosine kinase	345 aa	337 aa	35.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	raf serine:threonine protein kinase	0.0019	0.0262	0.0279
Schistosoma mansoni	ribokinase	0.0012	0.0032	0.0032
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.0019	0.0262	0.0286
Trypanosoma brucei	PB1 domain containing protein, putative	0.0019	0.0263	0.079
Echinococcus multilocularis	protein kinase c iota type	0.031	0.9393	1
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0263	0.0287
Echinococcus multilocularis	pseudouridine metabolizing bifunctional protein	0.0012	0.0032	0.0034
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0038	0.0845	0.0899
Leishmania major	adenosine kinase, putative	0.0105	0.2958	1
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0262	0.0286
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0032	0.0035
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0047	0.112	0.1222
Brugia malayi	protein kinase C3,putative	0.0283	0.8553	1
Brugia malayi	Pleckstrin Homology Domain	0.0019	0.0262	0.0306
Entamoeba histolytica	protein kinase, putative	0.0027	0.0513	1
Entamoeba histolytica	diacylglycerol kinase, putative	0.0019	0.0262	0.4781
Schistosoma mansoni	serine/threonine protein kinase	0.0019	0.0262	0.0262
Schistosoma mansoni	unc-13 (munc13)	0.0019	0.0262	0.0262
Loa Loa (eye worm)	CAMK/PKD protein kinase	0.002	0.028	0.0306
Loa Loa (eye worm)	AGC/AKT protein kinase	0.0027	0.0513	0.056
Loa Loa (eye worm)	RhoGAP domain-containing protein	0.0019	0.0262	0.0286
Schistosoma mansoni	serine/threonine protein kinase	0.002	0.028	0.028
Trichomonas vaginalis	AGC family protein kinase	0.0027	0.0513	0.6554
Echinococcus granulosus	ribosomal protein S6 kinase alpha 3	0.0027	0.0513	0.0546
Schistosoma mansoni	adenosine kinase	0.0105	0.2958	0.2958
Mycobacterium ulcerans	carbohydrate kinase CbhK	0.0012	0.0032	0.5
Echinococcus multilocularis	adenosine kinase	0.0105	0.2958	0.3149
Loa Loa (eye worm)	hypothetical protein	0.0105	0.2958	0.3229
Loa Loa (eye worm)	STE/STE11/MEKK2 protein kinase	0.002	0.0281	0.0307
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.0027	0.0513	0.056
Echinococcus granulosus	raf serine:threonine protein kinase	0.0019	0.0262	0.0279
Brugia malayi	diacylglycerol kinase	0.0019	0.0262	0.0306
Trypanosoma cruzi	adenosine kinase, putative	0.0105	0.2958	1
Loa Loa (eye worm)	AGC/RSK/MSK protein kinase	0.0027	0.0513	0.056
Schistosoma mansoni	rac gtpase activating protein	0.0019	0.0262	0.0262
Brugia malayi	diacylglycerol kinase	0.0019	0.0262	0.0306
Entamoeba histolytica	hypothetical protein, conserved	0.0019	0.0263	0.4798
Echinococcus multilocularis	unc 13 (munc13)	0.0019	0.0262	0.0279
Onchocerca volvulus	Protein TFG homolog	0.0019	0.0263	0.0906
Brugia malayi	Ribokinase	0.0012	0.0032	0.0037
Trichomonas vaginalis	AGC family protein kinase	0.0027	0.0513	0.6554
Echinococcus multilocularis	guanine nucleotide exchange factor VAV2	0.0019	0.0262	0.0279
Trichomonas vaginalis	AGC family protein kinase	0.0027	0.0513	0.6554
Trichomonas vaginalis	AGC family protein kinase	0.0027	0.0513	0.6554
Loa Loa (eye worm)	zinc finger protein	0.0019	0.0263	0.0287
Trypanosoma brucei	rac serine-threonine kinase, putative	0.0027	0.0513	0.1646
Brugia malayi	C1-like domain containing protein	0.002	0.028	0.0328
Schistosoma mansoni	protein kinase C mu	0.0019	0.0262	0.0262
Onchocerca volvulus		0.0019	0.0263	0.0906
Trypanosoma cruzi	adenosine kinase, putative	0.0105	0.2958	1
Brugia malayi	Partitioning defective-6 homolog alpha	0.0019	0.0263	0.0307
Schistosoma mansoni	serine/threonine protein kinase	0.0027	0.0513	0.0513
Toxoplasma gondii	AGC kinase	0.0027	0.0513	0.1646
Echinococcus granulosus	Ribosomal protein S6 kinase beta 2	0.0027	0.0513	0.0546
Loa Loa (eye worm)	PAR-6 protein	0.0019	0.0263	0.0287
Echinococcus granulosus	protein kinase C gamma type	0.0027	0.0513	0.0546
Echinococcus granulosus	protein kinase c epsilon type	0.0047	0.112	0.1192
Onchocerca volvulus		0.0093	0.2582	1
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0262	0.0286
Echinococcus multilocularis	ribosomal protein s6 kinase beta 1	0.0027	0.0513	0.0546
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0262	0.0286
Loa Loa (eye worm)	AGC/RSK/RSK protein kinase	0.0027	0.0513	0.056
Echinococcus granulosus	protein kinase c eta type	0.0019	0.0262	0.0279
Mycobacterium tuberculosis	6-phosphofructokinase PfkB (phosphohexokinase) (phosphofructokinase)	0.0012	0.0032	0.5
Echinococcus granulosus	ribokinase	0.0012	0.0032	0.0034
Echinococcus granulosus	Serine/threonine-protein kinase Genghis Khan	0.002	0.028	0.0299
Schistosoma mansoni	diacylglycerol kinase theta	0.0019	0.0262	0.0262
Loa Loa (eye worm)	AGC/DMPK/GEK protein kinase	0.0027	0.0513	0.056
Brugia malayi	Adenosine kinase-like	0.0105	0.2958	0.3458
Giardia lamblia	Ribokinase	0.0012	0.0032	0.5
Echinococcus granulosus	guanine nucleotide exchange factor VAV2	0.0019	0.0262	0.0279
Schistosoma mansoni	serine/threonine protein kinase	0.002	0.028	0.028
Brugia malayi	Protein kinase domain containing protein	0.0027	0.0513	0.06
Loa Loa (eye worm)	AGC/PKN protein kinase	0.0027	0.0513	0.056
Schistosoma mansoni	protein kinase C	0.0019	0.0262	0.0262
Echinococcus granulosus	myotubularin protein 13	0.0019	0.0262	0.0279
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0032	0.0035
Entamoeba histolytica	protein kinase, putative	0.0027	0.0513	1
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0262	0.0286
Entamoeba histolytica	diacylglycerol kinase, putative	0.0019	0.0262	0.4781
Brugia malayi	protein kinase C II.	0.0047	0.112	0.1309
Loa Loa (eye worm)	Ras association domain family 1 isoform A	0.0019	0.0262	0.0286
Brugia malayi	Protein kinase domain containing protein	0.002	0.028	0.0328
Echinococcus multilocularis	protein TFG	0.0019	0.0263	0.028
Echinococcus multilocularis	Diacylglycerol kinase theta	0.0019	0.0262	0.0279
Schistosoma mansoni	protein kinase C mu	0.002	0.028	0.028
Schistosoma mansoni	voltage-gated potassium channel	0.0041	0.0954	0.0954
Echinococcus granulosus	unc 13 munc13	0.0019	0.0262	0.0279
Mycobacterium tuberculosis	Ribokinase RbsK	0.0012	0.0032	0.5
Echinococcus multilocularis	serine threonine protein kinase	0.0027	0.0513	0.0546
Brugia malayi	RhoGEF domain containing protein	0.0019	0.0262	0.0306
Echinococcus multilocularis	protein kinase c epsilon type	0.0047	0.112	0.1192
Mycobacterium tuberculosis	Adenosine kinase	0.0012	0.0032	0.5
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0513	0.056
Trichomonas vaginalis	serine/threonine-protein kinase sgk, putative	0.0027	0.0495	0.6302
Schistosoma mansoni	serine/threonine protein kinase	0.0027	0.0513	0.0513
Schistosoma mansoni	serine/threonine protein kinase	0.0047	0.112	0.112
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0035	0.0766	1
Brugia malayi	Ras association domain family 1 isoform A	0.0019	0.0262	0.0306
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0262	0.0286
Echinococcus granulosus	N chimaerin	0.0019	0.0262	0.0279
Schistosoma mansoni	voltage-gated potassium channel	0.0041	0.0954	0.0954
Trichomonas vaginalis	AGC family protein kinase	0.0027	0.0513	0.6554
Trichomonas vaginalis	AGC family protein kinase	0.0027	0.0513	0.6554
Echinococcus granulosus	ribosomal protein s6 kinase beta 1	0.0027	0.0513	0.0546
Echinococcus granulosus	serine:threonine protein kinase N2	0.0027	0.0513	0.0546
Echinococcus multilocularis	C2 calcium dependent membrane targeting	0.0019	0.0262	0.0279
Mycobacterium leprae	Probable adenosine kinase adk	0.0012	0.0032	0.5
Brugia malayi	Hr1 repeat family protein	0.0027	0.0513	0.06
Echinococcus multilocularis	serine:threonine protein kinase 38	0.0027	0.0513	0.0546
Brugia malayi	Protein kinase c protein 2	0.002	0.028	0.0328
Schistosoma mansoni	chimerin-related rho-gtpase-activating protein	0.0019	0.0262	0.0262
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0262	0.0286
Echinococcus multilocularis	protein kinase c eta type	0.0019	0.0262	0.0279
Schistosoma mansoni	vav2	0.0019	0.0262	0.0262
Entamoeba histolytica	hypothetical protein	0.0019	0.0262	0.4781
Trichomonas vaginalis	AGC family protein kinase	0.0027	0.0513	0.6554
Brugia malayi	Variant SH3 domain containing protein	0.0019	0.0262	0.0306
Loa Loa (eye worm)	raf kinase	0.0019	0.0262	0.0286
Trichomonas vaginalis	AGC family protein kinase	0.0027	0.0513	0.6554
Schistosoma mansoni	serine/threonine protein kinase	0.0027	0.0513	0.0513
Echinococcus granulosus	NDR protein kinase	0.0027	0.0513	0.0546
Trypanosoma cruzi	PB1 domain containing protein, putative	0.0019	0.0263	0.079
Echinococcus granulosus	adenosine kinase	0.0105	0.2958	0.3149
Leishmania major	hypothetical protein, conserved	0.0019	0.0263	0.079
Echinococcus granulosus	C2 calcium dependent membrane targeting	0.0019	0.0262	0.0279
Toxoplasma gondii	kinase, pfkB family protein	0.0105	0.2958	1
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0047	0.112	0.1192
Onchocerca volvulus		0.0019	0.0262	0.0903
Brugia malayi	RhoGAP domain containing protein	0.0019	0.0262	0.0306
Echinococcus granulosus	protein kinase c iota type	0.031	0.9393	1
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0038	0.0845	0.0899
Echinococcus granulosus	Protein kinase C brain isozyme	0.0047	0.112	0.1192
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0027	0.0513	0.0546
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0038	0.0845	0.0922
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0262	0.0286
Echinococcus multilocularis	ribosomal protein S6 kinase alpha 3	0.0027	0.0513	0.0546
Trypanosoma brucei	adenosine kinase, putative	0.0105	0.2958	1
Brugia malayi	Protein kinase domain containing protein	0.0027	0.0513	0.06
Schistosoma mansoni	serine/threonine protein kinase	0.0047	0.112	0.112
Echinococcus multilocularis	partitioning defective protein 6	0.0019	0.0263	0.028
Schistosoma mansoni	unc-13 (munc13)	0.0019	0.0262	0.0262
Brugia malayi	hypothetical protein	0.0012	0.0032	0.0037
Echinococcus multilocularis	myotubularin protein 13	0.0019	0.0262	0.0279
Loa Loa (eye worm)	RasGEF domain-containing protein	0.0019	0.0262	0.0286
Schistosoma mansoni	serine/threonine kinase	0.0027	0.0513	0.0513
Echinococcus multilocularis	Ribosomal protein S6 kinase beta 2	0.0027	0.0513	0.0546
Brugia malayi	Phorbol esters/diacylglycerol binding domain	0.002	0.028	0.0328
Trichomonas vaginalis	AGC family protein kinase	0.0027	0.0513	0.6554
Mycobacterium ulcerans	fructokinase, PfkB	0.0012	0.0032	0.5
Brugia malayi	Protein kinase domain containing protein	0.0027	0.0513	0.06
Schistosoma mansoni	chimerin-related rho-gtpase-activating protein	0.0019	0.0262	0.0262
Trypanosoma brucei	adenosine kinase, putative	0.0105	0.2958	1
Schistosoma mansoni	serine/threonine protein kinase	0.0027	0.0513	0.0513
Loa Loa (eye worm)	AGC/PKC/IOTA protein kinase	0.0303	0.9161	1
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0262	0.0286
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0038	0.0845	0.0988
Echinococcus granulosus	protein TFG	0.0019	0.0263	0.028
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0035	0.0766	1
Onchocerca volvulus		0.0019	0.0262	0.0903
Onchocerca volvulus		0.0019	0.0262	0.0903
Schistosoma mansoni	adenosine kinase	0.0105	0.2958	0.2958
Onchocerca volvulus		0.002	0.0281	0.0979
Brugia malayi	p70 ribosomal S6 kinase beta	0.0027	0.0513	0.06
Toxoplasma gondii	diacylglycerol kinase, putative	0.0019	0.0262	0.0787
Echinococcus multilocularis	serine:threonine protein kinase MRCK beta	0.002	0.028	0.0299
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0262	0.0286
Trichomonas vaginalis	AGC family protein kinase	0.0027	0.0513	0.6554
Schistosoma mansoni	serine/threonine protein kinase	0.0047	0.112	0.112
Trichomonas vaginalis	AGC family protein kinase	0.0027	0.0513	0.6554
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0027	0.0513	0.0546
Trypanosoma cruzi	PB1 domain containing protein, putative	0.0019	0.0263	0.079
Echinococcus multilocularis	N chimaerin	0.0019	0.0262	0.0279
Echinococcus granulosus	Diacylglycerol kinase theta	0.0019	0.0262	0.0279
Entamoeba histolytica	protein kinase, putative	0.0027	0.0513	1
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0688	0.0751
Schistosoma mansoni	cell polarity protein	0.0019	0.0263	0.0263
Echinococcus multilocularis	ribokinase	0.0012	0.0032	0.0034
Echinococcus multilocularis	Rac GTPase activating protein 1	0.0019	0.0262	0.0279
Schistosoma mansoni	hypothetical protein	0.0019	0.0262	0.0262
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0262	0.0286
Entamoeba histolytica	protein kinase, putative	0.0027	0.0513	1
Brugia malayi	RhoGAP domain containing protein	0.0019	0.0262	0.0306
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0262	0.0286
Brugia malayi	Protein kinase domain containing protein	0.002	0.0281	0.0329
Echinococcus granulosus	pseudouridine metabolizing bifunctional protein	0.0012	0.0032	0.0034
Schistosoma mansoni	diacylglycerol kinase theta	0.0019	0.0262	0.0262
Loa Loa (eye worm)	AGC/NDR protein kinase	0.0027	0.0513	0.056
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0262	0.0286
Echinococcus granulosus	Rac GTPase activating protein 1	0.0019	0.0262	0.0279

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	> 1 nM	Inhibitory activity against human adenosine kinase expressed in E. coli	ChEMBL.	15050645
IC50 (binding)	> 1 nM	Inhibitory activity against human adenosine kinase expressed in E. coli	ChEMBL.	15050645

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 308984