TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 465.438 | Formula: C19H30Cl2N4O3S
H donors: 3 H acceptors: 4 LogP: 2.62 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: O[C@H](c1cccnc1)CNC(Cc1ccc(cc1)NS(=O)(=O)N(C)C)(C)C.Cl.Cl
InChi: 1S/C19H28N4O3S.2ClH/c1-19(2,21-14-18(24)16-6-5-11-20-13-16)12-15-7-9-17(10-8-15)22-27(25,26)23(3)4;;/h5-11,13,18,21-22,24H,12,14H2,1-4H3;2*1H/t18-;;/m0../s1
InChiKey: QMBXYCQDGKCPKD-NTEVMMBTSA-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	adrenoceptor beta 3	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
Loa Loa (eye worm)	hypothetical protein	0.0324	0.1744	0.1744
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.0289	0.1535	0.1877
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0613	0.3494	0.4274
Loa Loa (eye worm)	hypothetical protein	0.0613	0.3494	0.3494
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0613	0.3494	0.4274
Onchocerca volvulus	Huntingtin homolog	0.0123	0.0526	0.1505
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0039	0.0022	0.0023
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0613	0.3494	0.3494
Echinococcus granulosus	microtubule associated protein 2	0.1388	0.8175	1
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0613	0.3494	0.4274
Loa Loa (eye worm)	hypothetical protein	0.0289	0.1535	0.1535
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0613	0.3494	0.4274
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0289	0.1535	0.1877
Loa Loa (eye worm)	hypothetical protein	0.0289	0.1535	0.1535
Schistosoma mansoni	nuclear hormone receptor	0.0289	0.1535	0.1877
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.0289	0.1535	0.1877
Schistosoma mansoni	nuclear receptor nhr-48	0.0289	0.1535	0.1877
Onchocerca volvulus	Bile acid receptor homolog	0.0613	0.3494	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0324	0.1744	0.1744
Brugia malayi	nuclear receptor NHR-88	0.0613	0.3494	0.3494
Loa Loa (eye worm)	hypothetical protein	0.0324	0.1744	0.1744
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0048	0.0074	0.0074
Schistosoma mansoni	hypothetical protein	0.0098	0.0378	0.0463
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0052	0.01	0.01
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.0074	0.0091
Echinococcus multilocularis	ecdysone induced protein 78C	0.0613	0.3494	0.3665
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0039	0.0022	1
Schistosoma mansoni	RAR-like nuclear receptor	0.0613	0.3494	0.4274
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0052	0.01	0.01
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0227	0.1159	1
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0613	0.3494	0.4274
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.0074	0.0091
Schistosoma mansoni	nuclear receptor	0.0289	0.1535	0.1877
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0048	0.0074	0.0078
Schistosoma mansoni	microtubule-associated protein tau	0.1388	0.8175	1
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0613	0.3494	0.3494
Loa Loa (eye worm)	hypothetical protein	0.0613	0.3494	0.3494
Loa Loa (eye worm)	hypothetical protein	0.0324	0.1744	0.1744
Loa Loa (eye worm)	nuclear receptor NHR-67	0.0289	0.1535	0.1535
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0613	0.3494	0.3494
Toxoplasma gondii	exonuclease III APE	0.0039	0.0022	1
Loa Loa (eye worm)	hypothetical protein	0.0289	0.1535	0.1535
Onchocerca volvulus	Huntingtin homolog	0.0123	0.0526	0.1505
Echinococcus granulosus	FTZ F1 alpha	0.0613	0.3494	0.4274
Schistosoma mansoni	thyroid hormone receptor	0.0613	0.3494	0.4274
Schistosoma mansoni	nuclear hormone receptor	0.0613	0.3494	0.4274
Loa Loa (eye worm)	hypothetical protein	0.0123	0.0526	0.0526
Schistosoma mansoni	ap endonuclease	0.0039	0.0022	0.0027
Loa Loa (eye worm)	hypothetical protein	0.0613	0.3494	0.3494
Brugia malayi	ecdysone receptor	0.0289	0.1535	0.1535
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0039	0.0022	0.0155
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0613	0.3494	0.3494
Brugia malayi	nuclear receptor RXR	0.0324	0.1744	0.1744
Echinococcus granulosus	thyroid hormone receptor alpha	0.1365	0.804	0.9835
Brugia malayi	ecdysteroid receptor	0.0613	0.3494	0.3494
Schistosoma mansoni	hypothetical protein	0.0036	0	0.0001
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0613	0.3494	0.3494
Echinococcus granulosus	ecdysone induced protein 78C	0.0613	0.3494	0.4274
Brugia malayi	glutaminase DH11.1	0.027	0.1418	0.1418
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0039	0.0022	0.0189
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0052	0.01	0.01
Loa Loa (eye worm)	hypothetical protein	0.0289	0.1535	0.1535
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0324	0.1744	0.2134
Onchocerca volvulus		0.0289	0.1535	0.4392
Schistosoma mansoni	thyroid hormone receptor	0.0613	0.3494	0.4274
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0039	0.0022	0.0027
Loa Loa (eye worm)	hypothetical protein	0.0123	0.0526	0.0526
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0289	0.1535	0.1877
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0039	0.0022	0.0022
Brugia malayi	exodeoxyribonuclease III family protein	0.0039	0.0022	0.0022
Brugia malayi	Nuclear hormone receptor-like 1	0.0613	0.3494	0.3494
Loa Loa (eye worm)	hypothetical protein	0.0289	0.1535	0.1535
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0289	0.1535	0.161
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0613	0.3494	0.4274
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0039	0.0022	0.5
Schistosoma mansoni	retinoic acid receptor RXR	0.0613	0.3494	0.4274
Brugia malayi	hypothetical protein	0.0123	0.0526	0.0526
Schistosoma mansoni	nuclear receptor	0.0289	0.1535	0.1877
Brugia malayi	hypothetical protein	0.0289	0.1535	0.1535
Loa Loa (eye worm)	hypothetical protein	0.0289	0.1535	0.1535
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0039	0.0022	1
Loa Loa (eye worm)	nuclear hormone receptor	0.0289	0.1535	0.1535
Echinococcus multilocularis	FTZ F1 alpha	0.0613	0.3494	0.3665
Brugia malayi	nuclear hormone receptor family member nhr-6	0.0289	0.1535	0.1535
Echinococcus multilocularis	nuclear receptor nhr 48	0.0289	0.1535	0.161
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0613	0.3494	0.3494
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0613	0.3494	0.4274
Loa Loa (eye worm)	steroid hormone receptor	0.1689	1	1
Brugia malayi	conserved hypotetical protein	0.0289	0.1535	0.1535
Echinococcus multilocularis	nuclear receptor subfamily 4 group A	0.0289	0.1535	0.161
Mycobacterium leprae	Probable lipase LipE	0.0036	0	0.5
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0039	0.0022	0.5
Loa Loa (eye worm)	hypothetical protein	0.0289	0.1535	0.1535
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0613	0.3494	0.3494
Trichomonas vaginalis	ap endonuclease, putative	0.0039	0.0022	0.0155
Brugia malayi	Nuclear hormone receptor-like 1	0.0324	0.1744	0.1744
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0613	0.3494	0.3665
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0048	0.0074	0.0091
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0613	0.3494	0.3494
Loa Loa (eye worm)	hypothetical protein	0.0289	0.1535	0.1535
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0039	0.0022	1
Brugia malayi	Nuclear hormone receptor E75	0.0289	0.1535	0.1535
Loa Loa (eye worm)	DR-78	0.0289	0.1535	0.1535
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0048	0.0074	0.0078
Loa Loa (eye worm)	hypothetical protein	0.0289	0.1535	0.1535
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0613	0.3494	0.3494
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0613	0.3494	0.3494
Brugia malayi	nuclear hormone receptor	0.0613	0.3494	0.3494
Schistosoma mansoni	nuclear hormone receptor	0.0289	0.1535	0.1877
Brugia malayi	nuclear receptor subfamily 1, group D, member 1, putative	0.0289	0.1535	0.1535
Brugia malayi	nuclear hormone receptor	0.0289	0.1535	0.1535
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0613	0.3494	0.4274
Schistosoma mansoni	coup transcription factor	0.0613	0.3494	0.4274
Schistosoma mansoni	survival motor neuron protein	0.0098	0.0378	0.0463
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0613	0.3494	0.3494
Loa Loa (eye worm)	hypothetical protein	0.0289	0.1535	0.1535
Loa Loa (eye worm)	hypothetical protein	0.0613	0.3494	0.3494
Mycobacterium ulcerans	glutaminase	0.027	0.1418	1
Brugia malayi	Nuclear hormone receptor E75	0.0289	0.1535	0.1535
Trichomonas vaginalis	ap endonuclease, putative	0.0039	0.0022	0.0155
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0613	0.3494	0.3665
Schistosoma mansoni	glutaminase	0.027	0.1418	0.1735
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0324	0.1744	0.1744
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0289	0.1535	0.161
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0613	0.3494	0.4274
Brugia malayi	nuclear receptor NHR-67	0.0289	0.1535	0.1535
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0039	0.0022	1
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0613	0.3494	0.4274
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0613	0.3494	0.3665
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0613	0.3494	0.3494
Loa Loa (eye worm)	hypothetical protein	0.0613	0.3494	0.3494
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0613	0.3494	0.3665
Brugia malayi	Steroid receptor seven-up type 2	0.0613	0.3494	0.3494
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0613	0.3494	0.4274
Onchocerca volvulus		0.0613	0.3494	1
Echinococcus granulosus	nuclear receptor subfamily 4 group A	0.0289	0.1535	0.1877
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0613	0.3494	0.3494
Loa Loa (eye worm)	hypothetical protein	0.0324	0.1744	0.1744
Onchocerca volvulus		0.0098	0.0378	0.1083
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0613	0.3494	0.3494
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.1612	0.9533	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0613	0.3494	0.3494
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0039	0.0022	0.5
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.0289	0.1535	0.161
Brugia malayi	tailless protein	0.0289	0.1535	0.1535
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0613	0.3494	1
Echinococcus granulosus	nuclear receptor nhr 48	0.0289	0.1535	0.1877
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0613	0.3494	0.3494
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0289	0.1535	0.1877
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0039	0.0022	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0324	0.1744	0.2134
Loa Loa (eye worm)	hypothetical protein	0.0481	0.2694	0.2694
Loa Loa (eye worm)	hypothetical protein	0.0052	0.01	0.01
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0613	0.3494	0.3494
Loa Loa (eye worm)	hypothetical protein	0.0289	0.1535	0.1535
Brugia malayi	orphan nuclear receptor NR2E1	0.0289	0.1535	0.1535
Loa Loa (eye worm)	hypothetical protein	0.0289	0.1535	0.1535
Brugia malayi	hypothetical protein	0.0481	0.2694	0.2694
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.0074	0.0091
Brugia malayi	hypothetical protein	0.0289	0.1535	0.1535
Onchocerca volvulus	Nuclear receptor subfamily 6 group A member 1 homolog	0.0289	0.1535	0.4392
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0613	0.3494	0.3494
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0048	0.0074	0.0074
Brugia malayi	hypothetical protein	0.0324	0.1744	0.1744
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0098	0.0378	0.0378
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.0289	0.1535	0.1535
Onchocerca volvulus	Nuclear receptor subfamily 6 group A member 1 homolog	0.0289	0.1535	0.4392
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0613	0.3494	0.4274
Brugia malayi	nuclear receptor NHR-88	0.0289	0.1535	0.1535
Loa Loa (eye worm)	hypothetical protein	0.0613	0.3494	0.3494
Brugia malayi	nuclear receptor RXR	0.0289	0.1535	0.1535
Echinococcus granulosus	survival motor neuron protein 1	0.0481	0.2694	0.3295
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0613	0.3494	0.3494
Schistosoma mansoni	ap endonuclease	0.0039	0.0022	0.0027
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0048	0.0074	0.0091
Onchocerca volvulus	Protein ultraspiracle homolog	0.0613	0.3494	1
Loa Loa (eye worm)	glutaminase 2	0.027	0.1418	0.1418
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0324	0.1744	0.183
Loa Loa (eye worm)	hypothetical protein	0.0289	0.1535	0.1535
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0289	0.1535	0.161
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0613	0.3494	0.3665
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0613	0.3494	0.3665
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0324	0.1744	0.2134
Echinococcus multilocularis	survival motor neuron protein 1	0.0481	0.2694	0.2826
Onchocerca volvulus		0.0289	0.1535	0.4392
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0613	0.3494	0.3494
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0613	0.3494	0.3665
Brugia malayi	photoreceptor-specific nuclear receptor	0.0613	0.3494	0.3494
Echinococcus multilocularis	microtubule associated protein 2	0.1388	0.8175	0.8575
Loa Loa (eye worm)	hypothetical protein	0.0613	0.3494	0.3494
Brugia malayi	hypothetical protein	0.0324	0.1744	0.1744
Mycobacterium leprae	conserved hypothetical protein	0.0036	0	0.5
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0613	0.3494	0.4274
Loa Loa (eye worm)	hypothetical protein	0.0613	0.3494	0.3494
Loa Loa (eye worm)	hypothetical protein	0.0324	0.1744	0.1744
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0613	0.3494	0.4274
Schistosoma mansoni	zinc finger protein	0.0289	0.1535	0.1877
Trichomonas vaginalis	glutaminase, putative	0.027	0.1418	1
Loa Loa (eye worm)	glutaminase	0.027	0.1418	0.1418
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0039	0.0022	0.5
Brugia malayi	nuclear hormone receptor family member odr-7	0.0289	0.1535	0.1535
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0039	0.0022	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 0.038 uM	Agonist activity (EC50) was assessed by measuring cAMP levels in CHO cells expressing cloned human Beta-3 adrenergic receptor	ChEMBL.	15149682
IA (functional)	= 7	Intrinsic activity (IA) human Beta-2 adrenergic receptor (at 30uM, represent by the percentage of the maximal response attained by isoproterenol)	ChEMBL.	15149682
IA (functional)	= 10	Intrinsic activity (IA) at human Beta-1 adrenergic receptor (at 30uM, represented by the percentage of the maximal response attained by isoproterenol)	ChEMBL.	15149682
IA (functional)	= 98	Intrinsic activity (IA) at human Beta-3 adrenergic receptor (represented by the percentage of the maximal response attained by isoproterenol)	ChEMBL.	15149682

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: CHEMBL555764

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 1044548