TDR Targets

Basic information

Technical information

TDR Targets ID: 1318247
Name: [2-(cyclooctylamino)-2-oxoethyl] 4-acetamidob enzoate
MW: 346.421 | Formula: C19H26N2O4
H donors: 2 H acceptors: 3 LogP: 3.19 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: O=C(c1ccc(cc1)NC(=O)C)OCC(=O)NC1CCCCCCC1
InChi: 1S/C19H26N2O4/c1-14(22)20-17-11-9-15(10-12-17)19(24)25-13-18(23)21-16-7-5-3-2-4-6-8-16/h9-12,16H,2-8,13H2,1H3,(H,20,22)(H,21,23)
InChiKey: ITBGTMPZNYGHRH-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

[2-(cyclooctylamino)-2-oxo-ethyl] 4-acetamidobenzoate
4-acetamidobenzoic acid [2-(cyclooctylamino)-2-oxoethyl] ester
4-acetamidobenzoic acid [2-(cyclooctylamino)-2-keto-ethyl] ester
MLS001004969
SMR000348579
T0513-1869
ZINC05560678

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Equus caballus	Ferritin light chain	Starlite/ChEMBL	No references
Homo sapiens	glycoprotein hormones, alpha polypeptide	Starlite/ChEMBL	No references
Homo sapiens	glucosidase, alpha	Starlite/ChEMBL	No references
Homo sapiens	lysine (K)-specific demethylase 4E	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Candida albicans	cell wall mannoprotein glycosyl hydrolase whose expression increases in presence of galatose	Get druggable targets OG5_127055	All targets in OG5_127055
Candida albicans	closely related to C. albicans GCA1 cell wall mannoprotein glycosyl hydrolase	Get druggable targets OG5_127055	All targets in OG5_127055
Onchocerca volvulus		Get druggable targets OG5_127055	All targets in OG5_127055
Schistosoma japonicum	ko:K01187 alpha-glucosidase [EC3.2.1.20], putative	Get druggable targets OG5_127055	All targets in OG5_127055
Candida albicans	closely related to C. albicans GCA1 cell wall mannoprotein glycosyl hydrolase	Get druggable targets OG5_127055	All targets in OG5_127055
Brugia malayi	Glycosyl hydrolases family 31 protein	Get druggable targets OG5_127055	All targets in OG5_127055
Schistosoma mansoni	alpha-glucosidase	Get druggable targets OG5_127055	All targets in OG5_127055
Echinococcus granulosus	lysosomal alpha glucosidase	Get druggable targets OG5_127055	All targets in OG5_127055
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	Get druggable targets OG5_127055	All targets in OG5_127055
Echinococcus multilocularis	lysosomal alpha glucosidase	Get druggable targets OG5_127055	All targets in OG5_127055
Candida albicans	hypothetical protein	Get druggable targets OG5_127055	All targets in OG5_127055
Candida albicans	hypothetical protein	Get druggable targets OG5_127055	All targets in OG5_127055
Echinococcus multilocularis	lysosomal alpha glucosidase	Get druggable targets OG5_127055	All targets in OG5_127055
Candida albicans	hypothetical protein	Get druggable targets OG5_127055	All targets in OG5_127055
Schistosoma mansoni	alpha-glucosidase	Get druggable targets OG5_127055	All targets in OG5_127055
Candida albicans	cell wall mannoprotein glycosyl hydrolase whose expression increases in presence of galatose	Get druggable targets OG5_127055	All targets in OG5_127055
Schistosoma japonicum	Lysosomal alpha-glucosidase precursor, putative	Get druggable targets OG5_127055	All targets in OG5_127055

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Toxoplasma gondii	intraflagellar transport protein 172, putative	glycoprotein hormones, alpha polypeptide	116 aa	94 aa	26.6 %
Schistosoma japonicum	Ferritin, putative	Ferritin light chain	175 aa	144 aa	24.3 %
Schistosoma mansoni	apoferritin-2	Ferritin light chain	175 aa	146 aa	28.8 %
Schistosoma mansoni	apoferritin-2	Ferritin light chain	175 aa	142 aa	29.6 %
Schistosoma mansoni	ferritin	Ferritin light chain	175 aa	171 aa	44.4 %
Schistosoma mansoni	ferritin	Ferritin light chain	175 aa	171 aa	43.9 %
Echinococcus multilocularis	expressed protein	Ferritin light chain	175 aa	146 aa	30.1 %
Echinococcus granulosus	expressed protein	Ferritin light chain	175 aa	146 aa	28.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	transcription factor SMAD2	0.0893	1	1
Brugia malayi	hypothetical protein	0.0211	0.1964	0.1964
Loa Loa (eye worm)	MH2 domain-containing protein	0.0061	0.0203	0.0203
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0795	0.8839	1
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0061	0.0203	0.0899
Echinococcus granulosus	smad	0.0061	0.0203	0.0899
Brugia malayi	Isocitrate dehydrogenase	0.0144	0.1177	0.1177
Loa Loa (eye worm)	phosphotyrosine protein phosphatase	0.0795	0.8839	0.8839
Trypanosoma cruzi	PAB1-binding protein , putative	0.0211	0.1964	0.829
Mycobacterium ulcerans	phosphotyrosine protein phosphatase PtpA	0.0795	0.8839	1
Brugia malayi	MH2 domain containing protein	0.0061	0.0203	0.0203
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0235	0.2252	1
Echinococcus multilocularis	peptidase Clp (S14 family)	0.0058	0.0171	0.076
Brugia malayi	N-terminal motif family protein	0.0381	0.3965	0.3965
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0071	0.0322	0.059
Loa Loa (eye worm)	MH1 domain-containing protein	0.0061	0.0203	0.0203
Echinococcus granulosus	lysosomal alpha glucosidase	0.0197	0.1802	0.7999
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0197	0.1802	0.7999
Schistosoma mansoni	smad1 5 8 and	0.0061	0.0203	0.0371
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0743	0.8229	0.8229
Echinococcus granulosus	lysine specific demethylase 5A	0.0071	0.0322	0.143
Brugia malayi	jmjC domain containing protein	0.0071	0.0322	0.0322
Schistosoma mansoni	smad	0.0061	0.0203	0.0371
Schistosoma mansoni	hypothetical protein	0.0508	0.5463	1
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0144	0.1177	0.5224
Schistosoma mansoni	jumonji domain containing protein	0.0071	0.0322	0.059
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0381	0.3965	0.3918
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0094	0.0598	0.2653
Echinococcus multilocularis	GPCR, family 2	0.0235	0.2252	1
Giardia lamblia	Low molecular weight protein-tyrosine-phosphatase	0.0795	0.8839	0.5
Trypanosoma brucei	low molecular weight protein tyrosine phosphatase, putative	0.0245	0.2369	1
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0235	0.2252	1
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0144	0.1177	0.2154
Schistosoma mansoni	smad1 5 8 and	0.0061	0.0203	0.0371
Loa Loa (eye worm)	hypothetical protein	0.0743	0.8229	0.8229
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0144	0.1177	0.4966
Trypanosoma cruzi	hypothetical protein, conserved	0.0245	0.2369	1
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0235	0.2252	1
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0144	0.1177	0.4503
Brugia malayi	isocitrate dehydrogenase	0.0144	0.1177	0.1177
Loa Loa (eye worm)	hypothetical protein	0.0381	0.3965	0.3965
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	0.0089	0.0531	0.5
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0144	0.1177	0.4966
Loa Loa (eye worm)	hypothetical protein	0.0508	0.5463	0.5463
Schistosoma mansoni	alpha-glucosidase	0.0169	0.1479	0.2708
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0245	0.2369	0.268
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.0089	0.0531	0.5
Brugia malayi	Latrophilin receptor protein 2	0.0235	0.2252	0.2252
Toxoplasma gondii	LsmAD domain-containing protein	0.0211	0.1964	1
Schistosoma mansoni	hypothetical protein	0.0094	0.0598	0.1094
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0743	0.8229	0.8229
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0795	0.8839	1
Leishmania major	hypothetical protein, conserved	0.0211	0.1964	0.829
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.0089	0.0531	0.2359
Toxoplasma gondii	isocitrate dehydrogenase	0.0144	0.1177	0.5991
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0061	0.0203	0.0371
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0144	0.1177	0.4966
Echinococcus granulosus	GPCR family 2	0.0235	0.2252	1
Loa Loa (eye worm)	hypothetical protein	0.0089	0.0531	0.0531
Schistosoma mansoni	hypothetical protein	0.0235	0.2252	0.4123
Mycobacterium tuberculosis	Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase)	0.055	0.5956	1
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0071	0.0322	0.143
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0144	0.1177	0.5224
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0144	0.1177	0.5224
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0144	0.1177	0.1177
Echinococcus granulosus	Smad4	0.0061	0.0203	0.0899
Schistosoma mansoni	hypothetical protein	0.0235	0.2252	0.4123
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0795	0.8839	1
Plasmodium vivax	ataxin-2 like protein, putative	0.0211	0.1964	1
Loa Loa (eye worm)	Smad1	0.0061	0.0203	0.0203
Brugia malayi	latrophilin 2 splice variant baaae	0.0508	0.5463	0.5463
Loa Loa (eye worm)	MH2 domain-containing protein	0.0893	1	1
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0144	0.1177	0.4966
Plasmodium falciparum	ataxin-2 like protein, putative	0.0211	0.1964	1
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0061	0.0203	0.0899
Echinococcus multilocularis	isocitrate dehydrogenase	0.0144	0.1177	0.5224
Brugia malayi	jmjC domain containing protein	0.0071	0.0322	0.0322
Schistosoma mansoni	hypothetical protein	0.0235	0.2252	0.4123
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0144	0.1177	0.5224
Echinococcus multilocularis	smad	0.0061	0.0203	0.0899
Brugia malayi	Probable ClpP-like protease	0.0089	0.0531	0.0531
Toxoplasma gondii	isocitrate dehydrogenase	0.0144	0.1177	0.5991
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0235	0.2252	0.2252
Brugia malayi	hypothetical protein	0.0136	0.1086	0.1086
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.0795	0.8839	1
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0795	0.8839	1
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0094	0.0598	0.2653
Trypanosoma cruzi	PAB1-binding protein , putative	0.0211	0.1964	0.829
Brugia malayi	Smad1	0.0061	0.0203	0.0203
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0197	0.1802	0.1802
Loa Loa (eye worm)	hypothetical protein	0.0211	0.1964	0.1964
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0743	0.8229	0.8229
Loa Loa (eye worm)	jmjC domain-containing protein	0.0071	0.0322	0.0322
Brugia malayi	MH2 domain containing protein	0.0061	0.0203	0.0203
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0235	0.2252	0.2252
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0071	0.0322	0.143
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.0795	0.8839	1
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0071	0.0322	0.059
Echinococcus granulosus	mothers against decapentaplegic 5	0.0061	0.0203	0.0899
Brugia malayi	MH1 domain containing protein	0.0061	0.0203	0.0203
Echinococcus multilocularis	Smad4	0.0061	0.0203	0.0899
Echinococcus granulosus	peptidase Clp S14 family	0.0058	0.0171	0.076
Echinococcus multilocularis	lysine specific demethylase 5A	0.0071	0.0322	0.143
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0197	0.1802	0.1802
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0144	0.1177	0.5224
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0245	0.2369	0.268
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0089	0.0531	0.2705
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0089	0.0531	0.5
Brugia malayi	MH1 domain containing protein	0.0061	0.0203	0.0203
Onchocerca volvulus		0.0795	0.8839	1
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0144	0.1177	0.4503
Loa Loa (eye worm)	hypothetical protein	0.0235	0.2252	0.2252
Plasmodium falciparum	ataxin-2 like protein, putative	0.0211	0.1964	1
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0795	0.8839	1
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0197	0.1802	0.7999
Brugia malayi	Low molecular weight phosphotyrosine protein phosphatase containing protein	0.0795	0.8839	0.8839
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0235	0.2252	1
Schistosoma mansoni	smad1 5 8 and	0.0061	0.0203	0.0371
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0089	0.0531	0.5
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0061	0.0203	0.0899
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.0089	0.0531	0.2359
Schistosoma mansoni	hypothetical protein	0.0235	0.2252	0.4123
Trypanosoma brucei	PAB1-binding protein , putative	0.0211	0.1964	0.829
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0795	0.8839	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0245	0.2369	1
Schistosoma mansoni	peptidase Clp (S14 family)	0.0089	0.0531	0.0973
Schistosoma mansoni	alpha-glucosidase	0.0169	0.1479	0.2708
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0144	0.1177	0.4966
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0089	0.0531	0.2705
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.0089	0.0531	1
Schistosoma mansoni	Smad4	0.0061	0.0203	0.0371
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0144	0.1177	0.1738
Leishmania major	hypothetical protein, conserved	0.0245	0.2369	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 2.5119 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	5.0119 uM	PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	5.6234 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860]	ChEMBL.	No reference
Potency (binding)	= 10 um	PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]	ChEMBL.	No reference
Potency (functional)	15.8489 uM	PUBCHEM_BIOASSAY: Confirmation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2323, AID2385, AID485281]	ChEMBL.	No reference
Potency (functional)	= 19.9526 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]	ChEMBL.	No reference
Potency (functional)	= 19.9526 um	PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]	ChEMBL.	No reference
Potency (functional)	25.9185 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)	= 39.8107 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)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	ChEMBL.	No reference
Potency (functional)	100 uM	PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962]	ChEMBL.	No reference
Potency (functional)	125.8925 uM	PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	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: CHEMBL1470092

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1318247