TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 373.857 | Formula: C18H16ClN3O2S
H donors: 0 H acceptors: 3 LogP: 4.18 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: Clc1ccc(cc1)CN(Cc1ccc(s1)[N+](=O)[O-])Cc1cccnc1
InChi: 1S/C18H16ClN3O2S/c19-16-5-3-14(4-6-16)11-21(12-15-2-1-9-20-10-15)13-17-7-8-18(25-17)22(23)24/h1-10H,11-13H2
InChiKey: GPXSEELAIGXJPS-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	nuclear receptor subfamily 1, group H, member 3	Starlite/ChEMBL	References
Homo sapiens	nuclear receptor subfamily 1, group D, member 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_134445	All targets in OG5_134445
Brugia malayi	ecdysteroid receptor	Get druggable targets OG5_134445	All targets in OG5_134445
Onchocerca volvulus	Bile acid receptor homolog	Get druggable targets OG5_134445	All targets in OG5_134445

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	photoreceptor-specific nuclear receptor	nuclear receptor subfamily 1, group H, member 3	387 aa	321 aa	28.0 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	protein kinase c iota type	0.2635	0.3151	0.4731
Loa Loa (eye worm)	hypothetical protein	0.0217	0.0009	0.0009
Trypanosoma brucei	serine/threonine-protein kinase NRKB, putative	0.0274	0.0083	0.0074
Loa Loa (eye worm)	GTP-ase activating protein for Arf containing protein	0.0217	0.0009	0.0009
Loa Loa (eye worm)	hypothetical protein	0.0217	0.0009	0.0009
Echinococcus granulosus	calcium:calmodulin dependent protein kinase	0.5111	0.6368	0.9576
Trichomonas vaginalis	AGC family protein kinase	0.0274	0.0083	0.0074
Entamoeba histolytica	protein kinase, putative	0.7905	1	1
Entamoeba histolytica	protein kinase, putative	0.0274	0.0083	0.0074
Brugia malayi	PH domain containing protein	0.0217	0.0009	0.0009
Brugia malayi	Cadps2 protein	0.0217	0.0009	0.0009
Schistosoma mansoni	atypical protein kinase C	0.2635	0.3151	0.4731
Loa Loa (eye worm)	AGC/DMPK/GEK protein kinase	0.2635	0.3151	0.3151
Trichomonas vaginalis	ribosomal protein S6 kinase, 90kD, polypeptide, putative	0.0274	0.0083	0.0074
Schistosoma mansoni	serine/threonine protein kinase	0.2635	0.3151	0.4731
Loa Loa (eye worm)	AGC/RSK/RSK protein kinase	0.2635	0.3151	0.3151
Trichomonas vaginalis	AGC family protein kinase	0.0274	0.0083	0.0074
Trichomonas vaginalis	serine/threonine-protein kinase sgk, putative	0.2578	0.3077	0.3071
Echinococcus multilocularis	protein kinase c epsilon type	0.2635	0.3151	0.4731
Trichomonas vaginalis	AGC family protein kinase	0.0274	0.0083	0.0074
Loa Loa (eye worm)	hypothetical protein	0.0217	0.0009	0.0009
Trichomonas vaginalis	AGC family protein kinase	0.7905	1	1
Trichomonas vaginalis	AGC family protein kinase	0.7905	1	1
Echinococcus granulosus	serine:threonine protein kinase N2	0.2635	0.3151	0.4731
Echinococcus multilocularis	nervana 2	0.5054	0.6295	0.9465
Trichomonas vaginalis	AGC family protein kinase	0.0274	0.0083	0.0074
Trichomonas vaginalis	AGC family protein kinase	0.2635	0.3151	0.3145
Trypanosoma cruzi	Serine/threonine-protein kinase NEK21, putative	0.0274	0.0083	0.0111
Entamoeba histolytica	protein kinase, putative	0.0274	0.0083	0.0074
Trichomonas vaginalis	AGC family protein kinase	0.2852	0.3433	0.3427
Entamoeba histolytica	protein kinase, putative	0.2635	0.3151	0.3145
Brugia malayi	Cytohesin 3	0.0217	0.0009	0.0009
Loa Loa (eye worm)	hypothetical protein	0.0217	0.0009	0.0009
Echinococcus granulosus	protein kinase C gamma type	0.2635	0.3151	0.4731
Trichomonas vaginalis	AGC family protein kinase	0.0274	0.0083	0.0074
Trichomonas vaginalis	AGC family protein kinase	0.0274	0.0083	0.0074
Loa Loa (eye worm)	uncoordinated protein 104	0.0217	0.0009	0.0009
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.2635	0.3151	0.4731
Trichomonas vaginalis	AGC family protein kinase	0.0274	0.0083	0.0074
Plasmodium falciparum	calcium-dependent protein kinase 7	0.0274	0.0083	0.0116
Loa Loa (eye worm)	RhoGEF domain-containing protein	0.0217	0.0009	0.0009
Loa Loa (eye worm)	hypothetical protein	0.0217	0.0009	0.0009
Trichomonas vaginalis	AGC family protein kinase	0.0274	0.0083	0.0074
Leishmania major	protein kinase, putative	0.0274	0.0083	1
Brugia malayi	GTP-ase activating protein for Arf containing protein	0.0217	0.0009	0.0009
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0274	0.0083	0.0074
Brugia malayi	Oxysterol binding protein	0.0217	0.0009	0.0009
Loa Loa (eye worm)	AGC/RSK/MSK protein kinase	0.2635	0.3151	0.3151
Trypanosoma cruzi	Serine/threonine-protein kinase NEK21, putative	0.0274	0.0083	0.0111
Onchocerca volvulus		0.0217	0.0009	1
Toxoplasma gondii	calcium dependent protein kinase CDPK7	0.0274	0.0083	0.0076
Brugia malayi	TBC domain containing protein	0.0217	0.0009	0.0009
Entamoeba histolytica	protein kinase, putative	0.7688	0.9718	0.9718
Trichomonas vaginalis	AGC family protein kinase	0.0274	0.0083	0.0074
Brugia malayi	PH domain containing protein	0.0217	0.0009	0.0009
Loa Loa (eye worm)	oxysterol binding protein	0.0217	0.0009	0.0009
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0274	0.0083	0.0074
Schistosoma mansoni	serine/threonine kinase	0.2635	0.3151	0.4731
Loa Loa (eye worm)	hypothetical protein	0.0217	0.0009	0.0009
Brugia malayi	Protein kinase domain containing protein	0.2635	0.3151	0.3151
Echinococcus multilocularis	serine threonine protein kinase	0.2635	0.3151	0.4731
Trichomonas vaginalis	AGC family protein kinase	0.0274	0.0083	0.0074
Loa Loa (eye worm)	hypothetical protein	0.0217	0.0009	0.0009
Loa Loa (eye worm)	hypothetical protein	0.0217	0.0009	0.0009
Echinococcus granulosus	serine/threonine protein kinase	0.5327	0.665	1
Entamoeba histolytica	PH domain containing protein kinase, putative	0.5327	0.665	0.6647
Entamoeba histolytica	protein kinase, putative	0.7905	1	1
Echinococcus granulosus	NDR protein kinase	0.2635	0.3151	0.4731
Onchocerca volvulus		0.0217	0.0009	1
Trichomonas vaginalis	AGC family protein kinase	0.0274	0.0083	0.0074
Echinococcus granulosus	ribosomal protein s6 kinase beta 1	0.2635	0.3151	0.4731
Brugia malayi	Pleckstrin Homology Domain	0.0217	0.0009	0.0009
Loa Loa (eye worm)	hypothetical protein	0.0217	0.0009	0.0009
Brugia malayi	Oxysterol-binding protein	0.0217	0.0009	0.0009
Trichomonas vaginalis	AGC family protein kinase	0.7905	1	1
Schistosoma mansoni	serine/threonine protein kinase	0.2635	0.3151	0.4731
Onchocerca volvulus		0.0217	0.0009	1
Loa Loa (eye worm)	hypothetical protein	0.0217	0.0009	0.0009
Toxoplasma gondii	AGC kinase	0.7688	0.9718	1
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0274	0.0083	0.0074
Trichomonas vaginalis	AGC family protein kinase	0.0274	0.0083	0.0074
Entamoeba histolytica	PH domain containing protein kinase, putative	0.5327	0.665	0.6647
Echinococcus multilocularis	ribosomal protein s6 kinase beta 1	0.2635	0.3151	0.4731
Leishmania major	serine/threonine-protein kinase a, putative	0.0274	0.0083	1
Loa Loa (eye worm)	AGC/PKN protein kinase	0.2635	0.3151	0.3151
Loa Loa (eye worm)	AGC/AKT protein kinase	0.7905	1	1
Brugia malayi	PH domain containing protein	0.0217	0.0009	0.0009
Trichomonas vaginalis	AGC family protein kinase	0.2635	0.3151	0.3145
Loa Loa (eye worm)	syntrophin-1	0.0217	0.0009	0.0009
Echinococcus granulosus	nervana 2	0.5054	0.6295	0.9465
Echinococcus multilocularis	protein kinase c iota type	0.2635	0.3151	0.4731
Giardia lamblia	Kinase, AGC PKA	0.5111	0.6368	0.5
Echinococcus multilocularis	serine threonine protein kinase nrc serine threonine protein kinase gad	0.5111	0.6368	0.9576
Onchocerca volvulus	outspread protein homolog	0.0217	0.0009	1
Brugia malayi	PH domain containing protein	0.0217	0.0009	0.0009
Loa Loa (eye worm)	hypothetical protein	0.0217	0.0009	0.0009
Leishmania major	protein kinase, putative,serine/threonine protein kinase, putative	0.0274	0.0083	1
Schistosoma mansoni	serine/threonine protein kinase	0.2635	0.3151	0.4731
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.0217	0.0009	0.0009
Echinococcus granulosus	ribosomal protein S6 kinase alpha 3	0.2635	0.3151	0.4731
Trypanosoma cruzi	NEK family Serine/threonine-protein kinase, putative	0.0274	0.0083	0.0111
Brugia malayi	GTP-ase activating protein for Arf containing protein	0.0217	0.0009	0.0009
Loa Loa (eye worm)	hypothetical protein	0.0217	0.0009	0.0009
Loa Loa (eye worm)	Plekhf2 protein	0.0217	0.0009	0.0009
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.0274	0.0083	0.0111
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.2635	0.3151	0.3151
Loa Loa (eye worm)	AGC/NDR protein kinase	0.2635	0.3151	0.3151
Brugia malayi	PH domain containing protein	0.0217	0.0009	0.0009
Brugia malayi	Hr1 repeat family protein	0.2635	0.3151	0.3151
Entamoeba histolytica	hypothetical protein	0.0274	0.0083	0.0074
Entamoeba histolytica	protein kinase, putative	0.0274	0.0083	0.0074
Entamoeba histolytica	hypothetical protein	0.0274	0.0083	0.0074
Brugia malayi	hypothetical protein	0.0217	0.0009	0.0009
Echinococcus granulosus	serine threonine protein kinase nrc	0.5111	0.6368	0.9576
Trichomonas vaginalis	AGC family protein kinase	0.0274	0.0083	0.0074
Brugia malayi	PH domain containing protein	0.0217	0.0009	0.0009
Echinococcus granulosus	Ribosomal protein S6 kinase beta 2	0.2635	0.3151	0.4731
Trichomonas vaginalis	AGC family protein kinase	0.0274	0.0083	0.0074
Echinococcus granulosus	Glutaredoxin protein 5	0.5054	0.6295	0.9465
Brugia malayi	PH domain containing protein	0.0217	0.0009	0.0009
Trypanosoma cruzi	NIMA-related kinase, putative	0.0274	0.0083	0.0111
Trypanosoma cruzi	NIMA-related kinase, putative	0.0274	0.0083	0.0111
Entamoeba histolytica	p21-activated kinase	0.0274	0.0083	0.0074
Leishmania major	rac serine-threonine kinase, putative,protein kinase, putative	0.0274	0.0083	1
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0274	0.0083	0.0074
Trichomonas vaginalis	AGC family protein kinase	0.0274	0.0083	0.0074
Schistosoma mansoni	serine/threonine protein kinase	0.2635	0.3151	0.4731
Brugia malayi	Uncoordinated protein 104	0.0217	0.0009	0.0009
Echinococcus granulosus	nervana 2	0.5054	0.6295	0.9465
Schistosoma mansoni	serine/threonine-protein kinase	0.5327	0.665	1
Trypanosoma cruzi	serine/threonine protein kinase, putative	0.0274	0.0083	0.0111
Loa Loa (eye worm)	hypothetical protein	0.0217	0.0009	0.0009
Trichomonas vaginalis	AGC family protein kinase	0.7905	1	1
Trypanosoma brucei	serine/threonine-protein kinase NrkA	0.0274	0.0083	0.0074
Brugia malayi	PH domain containing protein	0.0217	0.0009	0.0009
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.5327	0.665	1
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.5111	0.6368	0.9576
Trypanosoma cruzi	serine/threonine-protein kinase NRKB, putative	0.0274	0.0083	0.0111
Onchocerca volvulus		0.0217	0.0009	1
Brugia malayi	GTPase-activator protein for Ras-like GTPase containing protein	0.0217	0.0009	0.0009
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	0.5054	0.6295	0.9465
Leishmania major	folate/biopterin transporter, putative	0.0274	0.0083	1
Trypanosoma brucei	Serine/threonine-protein kinase NEK21, putative	0.0274	0.0083	0.0074
Loa Loa (eye worm)	hypothetical protein	0.0217	0.0009	0.0009
Onchocerca volvulus	Protein melted homolog	0.0217	0.0009	1
Trichomonas vaginalis	AGC family protein kinase	0.0274	0.0083	0.0074
Trichomonas vaginalis	AGC family protein kinase	0.0274	0.0083	0.0074
Trypanosoma cruzi	Serine/threonine-protein kinase NEK17, putative	0.0274	0.0083	0.0111
Echinococcus multilocularis	Glutaredoxin protein 5	0.5054	0.6295	0.9465
Brugia malayi	PH domain containing protein	0.0217	0.0009	0.0009
Onchocerca volvulus	Abnormal cell migration protein 10 homolog	0.0217	0.0009	1
Loa Loa (eye worm)	hypothetical protein	0.0217	0.0009	0.0009
Brugia malayi	Variant SH3 domain containing protein	0.0217	0.0009	0.0009
Plasmodium vivax	rac-beta serine/threonine protein kinase, putative	0.5111	0.6368	1
Trypanosoma brucei	rac serine-threonine kinase, putative	0.7905	1	1
Trichomonas vaginalis	AGC family protein kinase	0.0274	0.0083	0.0074
Onchocerca volvulus	Putative neuronal RhoA GEF protein	0.0217	0.0009	1
Echinococcus multilocularis	serine:threonine protein kinase N2	0.2635	0.3151	0.4731
Loa Loa (eye worm)	hypothetical protein	0.0217	0.0009	0.0009
Entamoeba histolytica	protein kinase 2, putative	0.5111	0.6368	0.6365
Loa Loa (eye worm)	rho-GTPase-activating	0.0217	0.0009	0.0009
Echinococcus multilocularis	rac serine:threonine kinase	0.5327	0.665	1
Onchocerca volvulus		0.0217	0.0009	1
Echinococcus multilocularis	Ribosomal protein S6 kinase beta 2	0.2635	0.3151	0.4731
Echinococcus granulosus	Protein kinase C brain isozyme	0.2635	0.3151	0.4731
Loa Loa (eye worm)	hypothetical protein	0.0217	0.0009	0.0009
Trichomonas vaginalis	AGC family protein kinase	0.0274	0.0083	0.0074
Trichomonas vaginalis	AGC family protein kinase	0.7905	1	1
Echinococcus multilocularis	serine:threonine protein kinase N2	0.2635	0.3151	0.4731
Entamoeba histolytica	protein kinase, putative	0.0274	0.0083	0.0074
Brugia malayi	Variant SH3 domain containing protein	0.0217	0.0009	0.0009
Brugia malayi	probable spectrin beta chain	0.0217	0.0009	0.0009
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.7688	0.9718	0.9718
Loa Loa (eye worm)	hypothetical protein	0.0217	0.0009	0.0009
Schistosoma mansoni	serine/threonine-protein kinase	0.5327	0.665	1
Brugia malayi	Syntrophin-1	0.0217	0.0009	0.0009
Loa Loa (eye worm)	hypothetical protein	0.0217	0.0009	0.0009
Loa Loa (eye worm)	hypothetical protein	0.0217	0.0009	0.0009
Brugia malayi	MAX-1A	0.0217	0.0009	0.0009
Schistosoma mansoni	serine/threonine protein kinase	0.2635	0.3151	0.4731
Brugia malayi	Dynamin	0.0217	0.0009	0.0009
Brugia malayi	Protein kinase domain containing protein	0.2635	0.3151	0.3151
Trypanosoma brucei	protein kinase, putative	0.0274	0.0083	0.0074
Trichomonas vaginalis	AGC family protein kinase	0.7905	1	1
Brugia malayi	Plekhf2 protein	0.0217	0.0009	0.0009
Brugia malayi	Dynamin	0.0217	0.0009	0.0009
Loa Loa (eye worm)	hypothetical protein	0.2635	0.3151	0.3151
Onchocerca volvulus		0.0217	0.0009	1
Onchocerca volvulus	Putative zinc finger protein	0.0217	0.0009	1
Trichomonas vaginalis	3-phosphoinositide dependent protein kinase-1, putative	0.0274	0.0083	0.0074
Trichomonas vaginalis	AGC family protein kinase	0.0274	0.0083	0.0074
Echinococcus granulosus	protein kinase c epsilon type	0.2635	0.3151	0.4731
Echinococcus multilocularis	ribosomal protein S6 kinase alpha 3	0.2635	0.3151	0.4731
Trypanosoma cruzi	Serine/threonine-protein kinase NEK17, putative	0.0274	0.0083	0.0111
Loa Loa (eye worm)	cytohesin 3	0.0217	0.0009	0.0009
Trichomonas vaginalis	AGC family protein kinase	0.7905	1	1
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	0.5054	0.6295	0.9465
Trypanosoma cruzi	Protein kinase B	0.5327	0.665	1
Schistosoma mansoni	serine/threonine protein kinase	0.2635	0.3151	0.4731
Loa Loa (eye worm)	PH domain-containing protein	0.0217	0.0009	0.0009
Trypanosoma brucei	NEK family Serine/threonine-protein kinase, putative	0.0274	0.0083	0.0074
Echinococcus multilocularis	nervana 2	0.5054	0.6295	0.9465
Onchocerca volvulus		0.0217	0.0009	1
Brugia malayi	p70 ribosomal S6 kinase beta	0.7688	0.9718	0.9718
Plasmodium vivax	calcium-dependent protein kinase 7, putative	0.0274	0.0083	0.0116
Leishmania major	protein kinase, putative	0.0274	0.0083	1
Toxoplasma gondii	protein kinase domain-containing protein	0.0274	0.0083	0.0076
Loa Loa (eye worm)	GTP-ase activating protein for Arf containing protein	0.0217	0.0009	0.0009
Plasmodium falciparum	RAC-beta serine/threonine protein kinase	0.5111	0.6368	1
Trichomonas vaginalis	AGC family protein kinase	0.2635	0.3151	0.3145
Echinococcus multilocularis	serine:threonine protein kinase 38	0.2635	0.3151	0.4731
Brugia malayi	protein kinase C II.	0.2635	0.3151	0.3151
Schistosoma mansoni	serine/threonine protein kinase	0.2635	0.3151	0.4731
Entamoeba histolytica	protein kinase, putative	0.0274	0.0083	0.0074

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (binding)	= 30 %	Agonist activity at biotinylated REV-ERBalpha (unknown origin) assessed as increase in biotinylated NCOR peptide recruitment at 10 mM after 1 hr by FRET assay relative to control	ChEMBL.	23656296
EC50 (binding)	= 0.16 uM	Agonist activity at biotinylated REV-ERBalpha (unknown origin) assessed as increase in biotinylated NCOR peptide recruitment after 1 hr by FRET assay	ChEMBL.	23656296
IC50 (binding)	= 13 uM	Binding affinity to LXRalpha (unknown origin) by radioligand displacement assay	ChEMBL.	23656296

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: CHEMBL2381200

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 1766820