TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 413.51 | Formula: C23H31N3O4
H donors: 1 H acceptors: 3 LogP: 2.63 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: OC[C@@H](N1C[C@H](C)[C@H](CN(C)C)Oc2c(C1=O)cc(cn2)c1ccccc1OC)C
InChi: 1S/C23H31N3O4/c1-15-12-26(16(2)14-27)23(28)19-10-17(18-8-6-7-9-20(18)29-5)11-24-22(19)30-21(15)13-25(3)4/h6-11,15-16,21,27H,12-14H2,1-5H3/t15-,16-,21-/m0/s1
InChiKey: TVGOSNOHOGGIBP-QYWGDWMGSA-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	GNAS complex locus	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma japonicum	ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative	Get druggable targets OG5_131088	All targets in OG5_131088

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Schistosoma mansoni	GTP-binding protein alpha subunit gna	GNAS complex locus	394 aa	450 aa	28.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.2691	0.3902
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0594	0.0861
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0017	0.0474	0.0474
Loa Loa (eye worm)	MH2 domain-containing protein	0.0128	0.6896	1
Schistosoma mansoni	hypothetical protein	0.0017	0.0474	0.0474
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0025	0.0965	0.5
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0025	0.0965	1
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0594	0.0861
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0025	0.0965	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0025	0.0965	0.5
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.2691	0.3902
Echinococcus granulosus	tar DNA binding protein	0.0075	0.3856	0.3856
Mycobacterium ulcerans	hypothetical protein	0.0025	0.0965	1
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0017	0.0474	0.0474
Brugia malayi	latrophilin 2 splice variant baaae	0.0037	0.1608	0.2332
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0025	0.0965	0.5
Brugia malayi	AMP-binding enzyme family protein	0.0025	0.0965	0.14
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0053	0.2586	0.375
Echinococcus multilocularis	tar DNA binding protein	0.0075	0.3856	0.3856
Schistosoma mansoni	tar DNA-binding protein	0.0075	0.3856	0.3856
Brugia malayi	Latrophilin receptor protein 2	0.0017	0.0474	0.0687
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0474	0.0687
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0025	0.0965	0.5
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0017	0.0474	0.0474
Schistosoma mansoni	tar DNA-binding protein	0.0075	0.3856	0.3856
Loa Loa (eye worm)	transcription factor SMAD2	0.0128	0.6896	1
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0017	0.0474	0.0687
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.2691	0.2691
Echinococcus multilocularis	GPCR, family 2	0.0017	0.0474	0.0474
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0053	0.2586	0.375
Schistosoma mansoni	hypothetical protein	0.0017	0.0474	0.0474
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0017	0.0474	0.0474
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0965	0.14
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0025	0.0965	1
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0019	0.0594	0.5
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0594	0.0861
Entamoeba histolytica	acyl-coA synthetase, putative	0.0025	0.0965	0.5
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.0965	1
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0594	0.0861
Schistosoma mansoni	tar DNA-binding protein	0.0075	0.3856	0.3856
Loa Loa (eye worm)	hypothetical protein	0.0037	0.1608	0.2332
Onchocerca volvulus		0.0025	0.0965	0.5
Loa Loa (eye worm)	RNA binding protein	0.0075	0.3856	0.5591
Schistosoma mansoni	hypothetical protein	0.0017	0.0474	0.0474
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0594	0.0861
Brugia malayi	AMP-binding enzyme family protein	0.0025	0.0965	0.14
Schistosoma mansoni	tar DNA-binding protein	0.0075	0.3856	0.3856
Leishmania major	4-coumarate:coa ligase-like protein	0.0025	0.0965	0.5
Schistosoma mansoni	hypothetical protein	0.0017	0.0474	0.0474
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0017	0.0474	0.0687
Brugia malayi	RNA binding protein	0.0075	0.3856	0.5591
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0025	0.0965	1
Schistosoma mansoni	hypothetical protein	0.0037	0.1608	0.1608
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.2691	0.2691
Loa Loa (eye worm)	hypothetical protein	0.0053	0.2586	0.375
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0075	0.3856	0.5591
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0025	0.0965	1
Brugia malayi	RNA recognition motif domain containing protein	0.0075	0.3856	0.5591
Brugia malayi	AMP-binding enzyme family protein	0.0025	0.0965	0.14
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.2691	0.2691
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0965	0.14
Schistosoma mansoni	tar DNA-binding protein	0.0075	0.3856	0.3856
Echinococcus granulosus	GPCR family 2	0.0017	0.0474	0.0474
Echinococcus multilocularis	geminin	0.0182	1	1
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0019	0.0594	0.139
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.2691	0.2691
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0053	0.2586	0.375
Plasmodium vivax	acyl-CoA synthetase, putative	0.0019	0.0594	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.2691	0.2691
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.2691	0.2691
Schistosoma mansoni	hypothetical protein	0.0182	1	1
Brugia malayi	MH2 domain containing protein	0.0128	0.6896	1
Schistosoma mansoni	hypothetical protein	0.0182	1	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0025	0.0965	0.5
Plasmodium falciparum	acyl-CoA synthetase	0.0019	0.0594	0.5
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0025	0.0965	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.0965	1
Loa Loa (eye worm)	TAR-binding protein	0.0075	0.3856	0.5591
Brugia malayi	TAR-binding protein	0.0075	0.3856	0.5591
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.2691	0.2691
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0965	0.14
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.0965	1
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0025	0.0965	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	15.8489 uM	PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	39.8107 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

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: CHEMBL1868966

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 1119124