TDR Targets

Basic information

Technical information

TDR Targets ID: 841455
Name: 1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl] -3-(3-methylphenyl)thiourea
MW: 353.481 | Formula: C20H23N3OS
H donors: 2 H acceptors: 0 LogP: 4.61 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc2c(c1)c(CCN=C(Nc1cccc(c1)C)S)c([nH]2)C
InChi: 1S/C20H23N3OS/c1-13-5-4-6-15(11-13)23-20(25)21-10-9-17-14(2)22-19-8-7-16(24-3)12-18(17)19/h4-8,11-12,22H,9-10H2,1-3H3,(H2,21,23,25)
InChiKey: CPFQJVDPRUSKDE-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

MLS000724650
SMR000237520

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	nuclear factor, erythroid 2-like 2	Starlite/ChEMBL	No references
Homo sapiens	microtubule-associated protein tau	Starlite/ChEMBL	No references
Homo sapiens	ATPase family, AAA domain containing 5	Starlite/ChEMBL	No references
Homo sapiens	survival of motor neuron 2, centromeric	Starlite/ChEMBL	No references
Homo sapiens	TAR DNA binding protein	Starlite/ChEMBL	No references
Mus musculus	RAR-related orphan receptor gamma	Starlite/ChEMBL	No references
Homo sapiens	glucagon-like peptide 1 receptor	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	ko:K04380 microtubule-associated protein tau, putative	Get druggable targets OG5_133504	All targets in OG5_133504
Brugia malayi	hypothetical protein	Get druggable targets OG5_132873	All targets in OG5_132873
Brugia malayi	RNA recognition motif domain containing protein	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	TAR-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132873	All targets in OG5_132873
Echinococcus multilocularis	survival motor neuron protein 1	Get druggable targets OG5_132873	All targets in OG5_132873
Brugia malayi	TAR-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma japonicum	TAR DNA-binding protein 43, putative	Get druggable targets OG5_132461	All targets in OG5_132461
Echinococcus granulosus	microtubule associated protein 2	Get druggable targets OG5_133504	All targets in OG5_133504
Schistosoma japonicum	TAR DNA-binding protein 43, putative	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Echinococcus granulosus	survival motor neuron protein 1	Get druggable targets OG5_132873	All targets in OG5_132873
Schistosoma mansoni	microtubule-associated protein tau	Get druggable targets OG5_133504	All targets in OG5_133504
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	Get druggable targets OG5_132461	All targets in OG5_132461
Echinococcus granulosus	tar DNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Brugia malayi	RNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Echinococcus multilocularis	microtubule associated protein 2	Get druggable targets OG5_133504	All targets in OG5_133504
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Echinococcus multilocularis	tar DNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	Get druggable targets OG5_139225	All targets in OG5_139225
Loa Loa (eye worm)	RNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Loa Loa (eye worm)	pigment dispersing factor receptor c	glucagon-like peptide 1 receptor	463 aa	388 aa	25.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0036	0.0108	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0036	0.0108	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0036	0.0108	0.0108
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0036	0.0108	0.0108
Echinococcus multilocularis	microtubule associated protein 2	0.0833	0.8471	0.8471
Schistosoma mansoni	transcription factor LCR-F1	0.0043	0.019	0.0098
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0036	0.0108	0.0128
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0036	0.0108	0.0128
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0036	0.0108	0.0128
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0036	0.0108	0.0128
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0036	0.0108	0.0108
Trypanosoma brucei	aldo-keto reductase, putative	0.0036	0.0108	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0036	0.0108	0.5
Echinococcus multilocularis	aldo keto reductase	0.0036	0.0108	0.0108
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.0366	0.0984
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0036	0.0108	0.0108
Brugia malayi	TAR-binding protein	0.0076	0.0537	0.1636
Trypanosoma cruzi	aldo/keto reductase, putative	0.0036	0.0108	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0036	0.0108	0.0108
Giardia lamblia	Aldose reductase	0.0036	0.0108	0.5
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0036	0.0108	0.0128
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.0366	0.0984
Trichomonas vaginalis	aldo-keto reductase, putative	0.0036	0.0108	0.5
Entamoeba histolytica	hypothetical protein	0.0043	0.019	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0036	0.0108	0.0108
Echinococcus granulosus	tar DNA binding protein	0.0076	0.0537	0.0634
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0036	0.0108	0.0128
Trichomonas vaginalis	aldo-keto reductase, putative	0.0036	0.0108	0.5
Mycobacterium leprae	PROBABLE OXIDOREDUCTASE	0.0036	0.0108	0.0181
Schistosoma mansoni	hypothetical protein	0.0041	0.0166	0.0069
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0036	0.0108	0.0108
Trichomonas vaginalis	aldo/keto reductase, putative	0.0036	0.0108	0.5
Mycobacterium tuberculosis	Probable isocitrate lyase AceAa [first part] (isocitrase) (isocitratase) (Icl)	0.0594	0.596	1
Trichomonas vaginalis	aldo/keto reductase, putative	0.0036	0.0108	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0036	0.0108	0.5
Schistosoma mansoni	hypothetical protein	0.0058	0.0345	0.0284
Entamoeba histolytica	hypothetical protein	0.0043	0.019	1
Loa Loa (eye worm)	hypothetical protein	0.0286	0.2728	1
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0036	0.0108	0.5
Echinococcus granulosus	survival motor neuron protein 1	0.0286	0.2728	0.3221
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.0537	0.0512
Echinococcus multilocularis	aldo keto reductase	0.0036	0.0108	0.0108
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.0537	0.0512
Entamoeba histolytica	hypothetical protein	0.0043	0.019	1
Loa Loa (eye worm)	hypothetical protein	0.006	0.0366	0.0984
Giardia lamblia	Aldose reductase	0.0036	0.0108	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0036	0.0108	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.0537	0.0512
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.0537	0.0512
Brugia malayi	RNA recognition motif domain containing protein	0.0076	0.0537	0.1636
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0166	0.0221
Onchocerca volvulus		0.0058	0.0345	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0036	0.0108	0.0128
Schistosoma mansoni	hypothetical protein	0.0043	0.019	0.0098
Toxoplasma gondii	aldose reductase, putative	0.0036	0.0108	0.5
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0043	0.019	0.019
Echinococcus granulosus	hypothetical protein	0.0036	0.0108	0.0128
Trypanosoma cruzi	aldo-keto reductase	0.0036	0.0108	0.5
Entamoeba histolytica	hypothetical protein	0.0043	0.019	1
Brugia malayi	hypothetical protein	0.0286	0.2728	1
Trichomonas vaginalis	aldo/keto reductase, putative	0.0036	0.0108	0.5
Echinococcus granulosus	aldo keto reductase	0.0036	0.0108	0.0128
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.0166	0.0221
Schistosoma mansoni	microtubule-associated protein tau	0.0833	0.8471	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0036	0.0108	0.0108
Mycobacterium leprae	PROBABLE ISOCITRATE LYASE AceA (ISOCITRASE) (ISOCITRATASE) (ICL)	0.0594	0.596	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0036	0.0108	0.5
Echinococcus granulosus	microtubule associated protein 2	0.0833	0.8471	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0036	0.0108	0.0128
Echinococcus granulosus	aldo keto reductase	0.0036	0.0108	0.0128
Leishmania major	aldehyde reductase, putative,oxidoreductase, putative	0.0036	0.0108	0.5
Echinococcus multilocularis	aldo keto reductase	0.0036	0.0108	0.0108
Trypanosoma brucei	prostaglandin f synthase	0.0036	0.0108	0.5
Mycobacterium tuberculosis	Isocitrate lyase Icl (isocitrase) (isocitratase)	0.0594	0.596	1
Echinococcus multilocularis	survival motor neuron protein 1	0.0286	0.2728	0.2728
Trichomonas vaginalis	aldo-keto reductase, putative	0.0036	0.0108	0.5
Mycobacterium tuberculosis	Probable isocitrate lyase AceAb [second part] (isocitrase) (isocitratase) (Icl)	0.0594	0.596	1
Schistosoma mansoni	survival motor neuron protein	0.0058	0.0345	0.0284
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0036	0.0108	0.0108
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0036	0.0108	0.5
Echinococcus granulosus	aldo keto reductase	0.0036	0.0108	0.0128
Trichomonas vaginalis	aldo-keto reductase, putative	0.0036	0.0108	0.5
Brugia malayi	RNA binding protein	0.0076	0.0537	0.1636
Trichomonas vaginalis	aldo-keto reductase, putative	0.0036	0.0108	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.0537	0.0512
Brugia malayi	hypothetical protein	0.0043	0.019	0.0313
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0058	0.0345	0.0905
Trichomonas vaginalis	aldo-keto reductase, putative	0.0036	0.0108	0.5
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0043	0.019	0.0225
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.0366	0.0984
Trichomonas vaginalis	aldo-keto reductase, putative	0.0036	0.0108	0.5
Mycobacterium ulcerans	isocitrate lyase Icl	0.0594	0.596	1
Loa Loa (eye worm)	TAR-binding protein	0.0076	0.0537	0.1636
Leishmania major	aldo-keto reductase-like protein	0.0036	0.0108	0.5
Mycobacterium ulcerans	isocitrate lyase AceAb	0.0594	0.596	1
Loa Loa (eye worm)	RNA binding protein	0.0076	0.0537	0.1636
Mycobacterium leprae	Isocitrate lyase	0.0278	0.2653	0.4451
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0036	0.0108	0.0108
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0036	0.0108	0.0128
Echinococcus multilocularis	aldo keto reductase	0.0036	0.0108	0.0108
Leishmania major	prostaglandin f synthase, putative	0.0036	0.0108	0.5
Echinococcus multilocularis	tar DNA binding protein	0.0076	0.0537	0.0537
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0076	0.0537	0.1636
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0036	0.0108	0.0108
Leishmania major	prostaglandin f2-alpha synthase/D-arabinose dehydrogenase	0.0036	0.0108	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	4.4668 uM	PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 5.0119 um	PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	5.2213 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	7.9433 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	9.285 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	12.9953 uM	PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648]	ChEMBL.	No reference
Potency (functional)	= 15.8489 um	PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]	ChEMBL.	No reference
Potency (functional)	= 17.7828 um	PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	18.3564 uM	PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125]	ChEMBL.	No reference
Potency (functional)	18.3564 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249]	ChEMBL.	No reference
Potency (functional)	= 19.9526 um	PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (binding)	= 22.3872 um	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]	ChEMBL.	No reference
Potency (functional)	= 25.1189 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 28.1838 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]	ChEMBL.	No reference
Potency (functional)	29.0929 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 31.6228 um	PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 31.6228 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]	ChEMBL.	No reference
Potency (functional)	= 31.6228 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 35.4813 um	PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391]	ChEMBL.	No reference
Potency (functional)	44.6684 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404]	ChEMBL.	No reference
Potency (functional)	56.2341 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402]	ChEMBL.	No reference
Potency (functional)	= 100 um	PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]	ChEMBL.	No reference
Potency (binding)	251.1886 uM	PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory)	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23
Plasmodium falciparum	ChEMBL23

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: CHEMBL1335518
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Bibliographic References

No literature references available for this target.

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Detailed information for compound 841455