TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 355.434 | Formula: C19H25N5O2
H donors: 2 H acceptors: 3 LogP: 2.77 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: O=C(OC(C)(C)C)N[C@@H]1CC[C@H](CC1)n1cnc2c1c1cc[nH]c1nc2
InChi: 1S/C19H25N5O2/c1-19(2,3)26-18(25)23-12-4-6-13(7-5-12)24-11-22-15-10-21-17-14(16(15)24)8-9-20-17/h8-13H,4-7H2,1-3H3,(H,20,21)(H,23,25)/t12-,13-
InChiKey: VBEGYGRCLFKGNY-JOCQHMNTSA-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	Janus kinase 1	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
Echinococcus multilocularis	cathepsin L	0.0031	0.0191	0.0188
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0003	0.0003
Plasmodium vivax	vivapain-2	0.0053	0.1047	1
Onchocerca volvulus	Neuropeptide F receptor homolog	0.0026	0.0003	0.0011
Onchocerca volvulus		0.0053	0.1047	0.3963
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0053	0.1047	0.3253
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0053	0.1047	0.3253
Loa Loa (eye worm)	hypothetical protein	0.0093	0.2642	0.2642
Giardia lamblia	Cathepsin B precursor	0.0098	0.2822	0.5
Brugia malayi	calpain family protein 1	0.0042	0.0629	0.0627
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0053	0.1047	0.3253
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0003	0.0003
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0189	0.0189
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0003	0.0003
Onchocerca volvulus		0.0026	0.0003	0.0011
Onchocerca volvulus		0.0053	0.1047	0.3963
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0098	0.2822	0.2682
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0003	0.0003
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0053	0.1047	0.3253
Onchocerca volvulus		0.0038	0.0464	0.1755
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0053	0.1047	0.3253
Loa Loa (eye worm)	cathepsin B	0.0098	0.2822	0.2822
Brugia malayi	cathepsin L-like precursor	0.0038	0.0464	0.0461
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0026	0.0003	0.0003
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0053	0.1047	0.1044
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0031	0.0191	0.0188
Echinococcus granulosus	cathepsin L cysteine protease	0.0031	0.0191	0.0188
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0053	0.1047	0.3253
Loa Loa (eye worm)	neuropeptide F receptor	0.0026	0.0003	0.0003
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0003	0.0003
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0053	0.1047	0.3253
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0053	0.1047	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0003	0.0003
Echinococcus multilocularis	calpain A	0.0044	0.0705	0.0702
Onchocerca volvulus	Cathepsin L homolog	0.0053	0.1047	0.3963
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0098	0.2822	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0003	0.0003
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0053	0.1047	0.3253
Onchocerca volvulus		0.0026	0.0003	0.0011
Loa Loa (eye worm)	neuropeptide F receptor	0.0026	0.0003	0.0003
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0053	0.1047	0.3253
Echinococcus granulosus	cathepsin L	0.0031	0.0191	0.0188
Echinococcus multilocularis	family C2 unassigned peptidase (C02 family)	0.0044	0.0705	0.0702
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0003	0.0003
Loa Loa (eye worm)	G-protein-linked acetylcholine receptor protein 2	0.0026	0.0003	0.0003
Loa Loa (eye worm)	G-protein coupled receptor	0.0026	0.0003	0.0003
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0003	0.0003
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0003	0.0003
Onchocerca volvulus		0.0026	0.0003	0.0011
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0003	0.0003
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0053	0.1047	0.3253
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0053	0.1047	0.3253
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0053	0.1047	0.3253
Loa Loa (eye worm)	melatonin receptor type 1A	0.0026	0.0003	0.0003
Loa Loa (eye worm)	cysteine protease	0.0053	0.1047	0.1047
Onchocerca volvulus	Dopamine\/Ecdysteroid receptor homolog	0.0026	0.0003	0.0011
Brugia malayi	Trypsin family protein	0.0093	0.2642	0.264
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.0042	0.0629	0.0627
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0003	0.0003
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0003	0.0003
Onchocerca volvulus		0.0026	0.0003	0.0011
Entamoeba histolytica	cysteine proteinase, putative	0.0038	0.0464	0.3182
Loa Loa (eye worm)	unidentified vitellogenin-linked transcript protein 6	0.0026	0.0003	0.0003
Echinococcus multilocularis	cysteine protease	0.0053	0.1047	0.1044
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0053	0.1047	0.3253
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0038	0.0464	0.0278
Brugia malayi	Cathepsin L-like precursor	0.0053	0.1047	0.1044
Entamoeba histolytica	cysteine proteinase, putative	0.0053	0.1047	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0053	0.1047	0.3253
Onchocerca volvulus		0.0085	0.2314	0.8761
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0003	0.0003
Brugia malayi	Papain family cysteine protease containing protein	0.0053	0.1047	0.1044
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0003	0.0003
Giardia lamblia	Cathepsin B precursor	0.0098	0.2822	0.5
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0003	0.0003
Echinococcus granulosus	cysteine protease	0.0031	0.0191	0.0188
Onchocerca volvulus		0.0026	0.0003	0.0011
Onchocerca volvulus		0.0026	0.0003	0.0011
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0003	0.0003
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0053	0.1047	0.3253
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0053	0.1047	0.3253
Onchocerca volvulus	Cathepsin F homolog	0.0053	0.1047	0.3963
Loa Loa (eye worm)	hypothetical protein	0.0038	0.044	0.044
Brugia malayi	Cathepsin L-like precursor	0.0053	0.1047	0.1044
Loa Loa (eye worm)	calpain family protein 1	0.0042	0.0629	0.0629
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0053	0.1047	0.3253
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0003	0.0003
Trypanosoma cruzi	cruzipain precursor, putative	0.0053	0.1047	0.0872
Brugia malayi	Papain family cysteine protease containing protein	0.0031	0.0191	0.0188
Onchocerca volvulus		0.0053	0.1047	0.3963
Entamoeba histolytica	cysteine proteinase, putative	0.0053	0.1047	1
Loa Loa (eye worm)	gonadotropin-releasing hormone receptor 2	0.0026	0.0003	0.0003
Onchocerca volvulus		0.0026	0.0003	0.0011
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0003	0.0003
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0003	0.0003
Onchocerca volvulus		0.0026	0.0003	0.0011
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0053	0.1047	0.3253
Entamoeba histolytica	cysteine protease, putative	0.0053	0.1047	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0003	0.0003
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0003	0.0003
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0464	0.0464
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0003	0.0003
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0098	0.2822	1
Brugia malayi	Cathepsin L-like precursor	0.0038	0.0464	0.0461
Echinococcus granulosus	cathepsin l1	0.0038	0.0464	0.0461
Echinococcus multilocularis	cysteine protease	0.0053	0.1047	0.1044
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0053	0.1047	0.3253
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0053	0.1047	0.1047
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0093	0.2642	0.264
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0629	0.0629
Echinococcus multilocularis	calpain family protein 1, d	0.0031	0.0189	0.0186
Echinococcus multilocularis	cathepsin L cysteine protease	0.0053	0.1047	0.1044
Brugia malayi	calpain family protein 1	0.0042	0.0629	0.0627
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0053	0.1047	0.1044
Onchocerca volvulus		0.0026	0.0003	0.0011
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0003	0.0003
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0053	0.1047	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0053	0.1047	0.1044
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0464	0.0464
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0003	0.0003
Onchocerca volvulus		0.0053	0.1047	0.3963
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0003	0.0003
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0003	0.0003
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0003	0.0003
Toxoplasma gondii	cathepsin B	0.0098	0.2822	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0053	0.1047	0.3253
Onchocerca volvulus		0.0026	0.0003	0.0011
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0031	0.0191	0.0188
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0053	0.1047	0.1047
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0053	0.1047	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0098	0.2822	1
Onchocerca volvulus		0.0053	0.1047	0.3963
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0053	0.1047	0.3253
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0003	0.0003
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0003	0.0003
Brugia malayi	Cathepsin L-like precursor	0.0053	0.1047	0.1044
Schistosoma mansoni	cathepsin F (C01 family)	0.0038	0.0464	0.0461
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0053	0.1047	0.3253
Echinococcus granulosus	family C2 unassigned peptidase C02 family	0.0044	0.0705	0.0702
Onchocerca volvulus		0.0053	0.1047	0.3963
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0053	0.1047	0.3253
Trypanosoma cruzi	cysteine peptidase, putative	0.0053	0.1047	0.0872
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0003	0.0003
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0053	0.1047	0.3253
Loa Loa (eye worm)	calpain family protein 1	0.0031	0.0189	0.0189
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0003	0.0003
Brugia malayi	Cathepsin L-like precursor	0.0053	0.1047	0.1044
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0053	0.1047	0.3253
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.0044	0.0705	0.0702
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0003	0.0003
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0053	0.1047	0.3253
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0003	0.0003
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0038	0.0464	0.1035
Onchocerca volvulus		0.0093	0.2642	1
Loa Loa (eye worm)	TYRA-2 protein	0.0026	0.0003	0.0003
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0053	0.1047	0.3253
Loa Loa (eye worm)	fibroinase	0.0053	0.1047	0.1047
Onchocerca volvulus		0.0026	0.0003	0.0011
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0003	0.0003
Loa Loa (eye worm)	hypothetical protein	0.0093	0.2642	0.2642
Onchocerca volvulus		0.0026	0.0003	0.0011
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0053	0.1047	0.3253
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0003	0.0003
Brugia malayi	Papain family cysteine protease containing protein	0.0031	0.0191	0.0188
Schistosoma mansoni	cathepsin F (C01 family)	0.0053	0.1047	0.1044
Loa Loa (eye worm)	hypothetical protein	0.0053	0.1047	0.1047
Brugia malayi	Cathepsin L-like precursor	0.0053	0.1047	0.1044
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0003	0.0003
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0003	0.0003
Echinococcus multilocularis	cathepsin L cysteine protease	0.0053	0.1047	0.1044
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0003	0.0003
Onchocerca volvulus		0.0026	0.0003	0.0011
Onchocerca volvulus		0.0026	0.0003	0.0011
Giardia lamblia	Cathepsin B precursor	0.0098	0.2822	0.5
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0003	0.0003
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0003	0.0003
Onchocerca volvulus		0.0026	0.0003	0.0011
Trypanosoma cruzi	cysteine peptidase, putative	0.0053	0.1047	0.0872
Plasmodium vivax	vivapain-2	0.0053	0.1047	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0098	0.2822	0.282
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0038	0.0464	0.1035
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0053	0.1047	0.3253
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0053	0.1047	0.3253
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0003	0.0003
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0053	0.1047	0.3253
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0003	0.0003
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0053	0.1047	0.3253
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0053	0.1047	0.3253
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0003	0.0003
Loa Loa (eye worm)	G-protein coupled receptor	0.0026	0.0003	0.0003
Onchocerca volvulus		0.0026	0.0003	0.0011
Loa Loa (eye worm)	ctsf protein	0.0053	0.1047	0.1047
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0464	0.0464
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0093	0.2642	0.264
Trypanosoma cruzi	cysteine peptidase, putative	0.0053	0.1047	0.0872
Onchocerca volvulus		0.0026	0.0003	0.0011
Trypanosoma cruzi	cysteine peptidase, putative	0.0053	0.1047	0.0872
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0038	0.0464	0.0461
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0053	0.1047	0.3253
Echinococcus granulosus	calpain A	0.0044	0.0705	0.0702
Echinococcus granulosus	cathepsin l1	0.0053	0.1047	0.1044
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0031	0.0191	0.0188
Brugia malayi	Cathepsin L-like precursor	0.0038	0.0464	0.0461
Brugia malayi	Cathepsin L-like precursor	0.0053	0.1047	0.1044
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0053	0.1047	0.1044
Onchocerca volvulus		0.0053	0.1047	0.3963
Onchocerca volvulus	Cathepsin L homolog	0.0053	0.1047	0.3963
Schistosoma mansoni	cathepsin F (C01 family)	0.0053	0.1047	0.1044
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0053	0.1047	0.3253
Loa Loa (eye worm)	5-hydroxytryptamine 2C receptor	0.0026	0.0003	0.0003
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0003	0.0003
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0053	0.1047	0.3253
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.0044	0.0705	0.0702

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (binding)	= 180 nM	Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL2-induced STAT3 phosphorylation	ChEMBL.	22591402
Ki (binding)	= 6.1 nM	Inhibition of JAK1	ChEMBL.	22591402

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: CHEMBL2152412

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 1722153