TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 550.555 | Formula: C27H21F3N6O2S
H donors: 3 H acceptors: 4 LogP: 5.06 Rotable bonds: 9
Rule of 5 violations (Lipinski): 2
SMILES: Cc1ncn(c1)c1cc(NC(=O)c2ccc(s2)c2ccc3c(c2)[nH]nc3NC(=O)C2CC2)cc(c1)C(F)(F)F
InChi: 1S/C27H21F3N6O2S/c1-14-12-36(13-31-14)19-10-17(27(28,29)30)9-18(11-19)32-26(38)23-7-6-22(39-23)16-4-5-20-21(8-16)34-35-24(20)33-25(37)15-2-3-15/h4-13,15H,2-3H2,1H3,(H,32,38)(H2,33,34,35,37)
InChiKey: UPWFQYHRAVOPDZ-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
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.002	0.01	0.3762
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0018	0.0083	0.3118
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0036	0.0267	1
Onchocerca volvulus		0.0018	0.0083	0.0065
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.03	0.3058	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0018	0.0083	0.0102
Brugia malayi	Cathepsin L-like precursor	0.0012	0.0019	0.0019
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.002	0.01	0.01
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0018	0.0083	0.0102
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0083	0.0083
Onchocerca volvulus		0.0957	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.002	0.01	0.01
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0064	0.0568	0.8824
Trypanosoma cruzi	cysteine peptidase, putative	0.007	0.0632	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0018	0.0083	0.3118
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0018	0.0083	0.0083
Loa Loa (eye worm)	hypothetical protein	0.002	0.01	0.01
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.002	0.01	0.01
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0018	0.0083	0.5
Brugia malayi	Papain family cysteine protease containing protein	0.0018	0.0083	0.0083
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.002	0.01	0.3762
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.002	0.01	0.01
Brugia malayi	Cathepsin L-like precursor	0.0018	0.0083	0.0083
Loa Loa (eye worm)	hypothetical protein	0.002	0.01	0.01
Onchocerca volvulus	Cathepsin L homolog	0.0018	0.0083	0.0065
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.007	0.0632	0.5
Brugia malayi	Cathepsin L-like precursor	0.0018	0.0083	0.0083
Echinococcus multilocularis	ecdysone induced protein 78C	0.002	0.01	0.3762
Brugia malayi	Cathepsin L-like precursor	0.0018	0.0083	0.0083
Echinococcus multilocularis	FTZ F1 alpha	0.002	0.01	0.3762
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0018	0.0083	0.0102
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.002	0.01	0.0082
Brugia malayi	steroid hormone receptor	0.002	0.01	0.01
Onchocerca volvulus	Cathepsin L homolog	0.0018	0.0083	0.0065
Brugia malayi	hypothetical protein	0.0036	0.0267	0.0267
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0018	0.0083	0.0102
Brugia malayi	Common central domain of tyrosinase family protein	0.0957	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.002	0.01	0.01
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0012	0.0019	0.0019
Schistosoma mansoni	nuclear hormone receptor	0.002	0.01	0.01
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0614	0.6377	1
Brugia malayi	Cathepsin L-like precursor	0.0012	0.0019	0.0019
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.007	0.0632	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0018	0.0083	0.0102
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0036	0.0267	1
Onchocerca volvulus		0.002	0.01	0.0082
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.002	0.01	0.01
Echinococcus multilocularis	cathepsin L cysteine protease	0.0018	0.0083	0.3118
Loa Loa (eye worm)	hypothetical protein	0.002	0.01	0.01
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0018	0.0083	0.3118
Leishmania major	cathepsin L-like protease	0.007	0.0632	1
Loa Loa (eye worm)	hypothetical protein	0.002	0.01	0.01
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.002	0.01	0.01
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.007	0.0632	0.5
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.002	0.01	0.01
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0018	0.0083	0.0102
Entamoeba histolytica	cysteine proteinase, putative	0.0018	0.0083	0.0102
Brugia malayi	Steroid receptor seven-up type 2	0.002	0.01	0.01
Brugia malayi	Hypothetical tyrosinase-like protein C02C2.1 in chromosome III	0.0957	1	1
Plasmodium vivax	vivapain-2	0.0018	0.0083	0.5
Echinococcus multilocularis	cathepsin L cysteine protease	0.0018	0.0083	0.3118
Echinococcus granulosus	FTZ F1 alpha	0.002	0.01	0.3762
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.002	0.01	0.01
Brugia malayi	Hypothetical tyrosinase-like protein C02C2.1 in chromosome III	0.0957	1	1
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.002	0.01	0.3762
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0018	0.0083	0.0102
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0018	0.0083	0.0102
Schistosoma mansoni	retinoic acid receptor RXR	0.002	0.01	0.01
Schistosoma mansoni	cathepsin F (C01 family)	0.0018	0.0083	0.0083
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0614	0.6377	1
Onchocerca volvulus	Cathepsin F homolog	0.0018	0.0083	0.0065
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.002	0.01	0.3762
Loa Loa (eye worm)	hypothetical protein	0.002	0.01	0.01
Entamoeba histolytica	hypothetical protein	0.0036	0.0267	0.039
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.007	0.0632	0.5
Brugia malayi	nuclear receptor NHR-88	0.002	0.01	0.01
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0018	0.0083	0.5
Schistosoma mansoni	coup transcription factor	0.002	0.01	0.01
Echinococcus multilocularis	cysteine protease	0.0018	0.0083	0.3118
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0018	0.0083	0.0102
Plasmodium vivax	vivapain-2	0.0018	0.0083	0.5
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0019	0.0019
Echinococcus multilocularis	cysteine protease	0.0018	0.0083	0.3118
Brugia malayi	nuclear hormone receptor	0.002	0.01	0.01
Entamoeba histolytica	hypothetical protein	0.0036	0.0267	0.039
Onchocerca volvulus		0.0018	0.0083	0.0065
Brugia malayi	cathepsin L-like precursor	0.0012	0.0019	0.0019
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0018	0.0083	0.0102
Schistosoma mansoni	cathepsin F (C01 family)	0.0018	0.0083	0.0083
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.002	0.01	0.3762
Schistosoma mansoni	thyroid hormone receptor	0.002	0.01	0.01
Schistosoma mansoni	steroid hormone receptor ad4bp	0.002	0.01	0.01
Giardia lamblia	Fructose-bisphosphate aldolase	0.0614	0.6377	0.5
Loa Loa (eye worm)	ShTK domain-containing protein	0.0957	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.002	0.01	0.01
Schistosoma mansoni	cathepsin F (C01 family)	0.0012	0.0019	0.0019
Brugia malayi	photoreceptor-specific nuclear receptor	0.002	0.01	0.01
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.007	0.0632	0.5
Schistosoma mansoni	hypothetical protein	0.0036	0.0267	0.0267
Echinococcus granulosus	ecdysone induced protein 78C	0.002	0.01	0.3762
Loa Loa (eye worm)	tyrosinase 1	0.0957	1	1
Loa Loa (eye worm)	steroid hormone receptor	0.002	0.01	0.01
Onchocerca volvulus	Bile acid receptor homolog	0.002	0.01	0.0082
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0018	0.0083	0.0102
Entamoeba histolytica	cysteine protease, putative	0.0018	0.0083	0.0102
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0018	0.0083	0.3118
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.002	0.01	0.01
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0019	0.0019
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.002	0.01	0.3762
Onchocerca volvulus		0.0957	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0018	0.0083	0.0102
Schistosoma mansoni	tyrosinase precursor	0.0957	1	1
Brugia malayi	Hypothetical tyrosinase-like protein C02C2.1 in chromosome III	0.0957	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0018	0.0083	0.0102
Schistosoma mansoni	tyrosinase precursor	0.0957	1	1
Onchocerca volvulus		0.0957	1	1
Brugia malayi	ecdysteroid receptor	0.002	0.01	0.01
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.002	0.01	0.3762
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0018	0.0083	0.0083
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.002	0.01	0.01
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.002	0.01	0.01
Toxoplasma gondii	cathepsin CPL	0.0018	0.0083	0.5
Echinococcus multilocularis	thyroid hormone receptor alpha	0.002	0.01	0.3762
Loa Loa (eye worm)	hypothetical protein	0.0957	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.007	0.0632	0.5
Trypanosoma cruzi	cysteine peptidase, putative	0.007	0.0632	1
Leishmania major	cathepsin L-like protease	0.007	0.0632	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.002	0.01	0.01
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.007	0.0632	0.5
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0614	0.6377	1
Loa Loa (eye worm)	hypothetical protein	0.0957	1	1
Loa Loa (eye worm)	hypothetical protein	0.002	0.01	0.01
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0018	0.0083	0.0102
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.03	0.3058	0.5
Onchocerca volvulus		0.0018	0.0083	0.0065
Entamoeba histolytica	hypothetical protein	0.0036	0.0267	0.039
Loa Loa (eye worm)	cysteine protease	0.0018	0.0083	0.0083
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.002	0.01	0.01
Trypanosoma cruzi	cruzipain precursor, putative	0.007	0.0632	1
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0614	0.6377	1
Onchocerca volvulus		0.0018	0.0083	0.0065
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.002	0.01	0.01
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0614	0.6377	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0018	0.0083	0.0102
Treponema pallidum	fructose-bisphosphate aldolase	0.0614	0.6377	0.5
Onchocerca volvulus		0.0957	1	1
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0019	0.0019
Loa Loa (eye worm)	ctsf protein	0.0018	0.0083	0.0083
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0018	0.0083	0.0102
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0018	0.0083	0.0102
Schistosoma mansoni	RAR-like nuclear receptor	0.002	0.01	0.01
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0614	0.6377	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0018	0.0083	0.0102
Echinococcus granulosus	cathepsin l1	0.0018	0.0083	0.3118
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0018	0.0083	0.0102
Trypanosoma cruzi	major cysteine proteinase, putative	0.0055	0.0473	0.7098
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0018	0.0083	0.0102
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.002	0.01	0.01
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0018	0.0083	0.0102
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.002	0.01	0.01
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0018	0.0083	0.0102
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0018	0.0083	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0018	0.0083	0.0102
Onchocerca volvulus		0.0018	0.0083	0.0065
Loa Loa (eye worm)	ShTK domain-containing protein	0.0957	1	1
Schistosoma mansoni	thyroid hormone receptor	0.002	0.01	0.01
Loa Loa (eye worm)	fibroinase	0.0018	0.0083	0.0083
Schistosoma mansoni	transcription factor LCR-F1	0.0036	0.0267	0.0267
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.002	0.01	0.3762
Onchocerca volvulus	Protein ultraspiracle homolog	0.002	0.01	0.0082
Loa Loa (eye worm)	hypothetical protein	0.002	0.01	0.01
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.002	0.01	0.3762
Brugia malayi	Cathepsin L-like precursor	0.0018	0.0083	0.0083
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0614	0.6377	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0018	0.0083	0.0102
Leishmania major	cathepsin L-like protease	0.007	0.0632	1
Trypanosoma cruzi	cysteine peptidase, putative	0.007	0.0632	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0614	0.6377	1
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.002	0.01	0.01
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.002	0.01	0.01
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0614	0.6377	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0614	0.6377	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.007	0.0632	0.5
Onchocerca volvulus		0.0018	0.0083	0.0065
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.002	0.01	0.3762
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.007	0.0632	0.5
Brugia malayi	Hypothetical tyrosinase-like protein F21C3.2 in chromosome I	0.0957	1	1
Onchocerca volvulus		0.0018	0.0083	0.0065
Entamoeba histolytica	hypothetical protein	0.0036	0.0267	0.039
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.002	0.01	0.01
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.002	0.01	0.01
Entamoeba histolytica	cysteine proteinase, putative	0.0018	0.0083	0.0102
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.03	0.3058	0.5
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.002	0.01	0.3762
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0018	0.0083	0.0102
Brugia malayi	Cathepsin L-like precursor	0.0018	0.0083	0.0083
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.002	0.01	0.3762
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.002	0.01	0.01
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.007	0.0632	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.002	0.01	0.01
Echinococcus granulosus	cathepsin l1	0.0012	0.0019	0.0694
Brugia malayi	Cathepsin L-like precursor	0.0018	0.0083	0.0083
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.002	0.01	0.01
Loa Loa (eye worm)	hypothetical protein	0.002	0.01	0.01
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.002	0.01	0.3762
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.007	0.0632	0.5
Brugia malayi	Nuclear hormone receptor-like 1	0.002	0.01	0.01
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.002	0.01	0.01

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	< 0.001 uM	Antiproliferative activity against human MOLT3 cells expressing FLT3 gene	ChEMBL.	22727638
EC50 (functional)	= 0.13 uM	Antiproliferative activity against mouse BAF3 cells expressing PDGFRalpha T674M mutant gene	ChEMBL.	22727638

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	22727638
Mus musculus	ChEMBL23	22727638

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: CHEMBL2048740

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1653323