TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 493.553 | Formula: C30H27N3O4
H donors: 1 H acceptors: 3 LogP: 4.72 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: O=C(c1ccc(cc1)[N+](=O)[O-])NCC1=C(C[C@H]2N([C@@H]1CC2)Cc1ccco1)c1cccc2c1cccc2
InChi: 1S/C30H27N3O4/c34-30(21-10-12-22(13-11-21)33(35)36)31-18-28-27(26-9-3-6-20-5-1-2-8-25(20)26)17-23-14-15-29(28)32(23)19-24-7-4-16-37-24/h1-13,16,23,29H,14-15,17-19H2,(H,31,34)/t23-,29+/m0/s1
InChiKey: ZVHRDEKUZOCCFI-MUAVYFROSA-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	SMAD family member 2	Starlite/ChEMBL	No references
Homo sapiens	glucagon-like peptide 1 receptor	Starlite/ChEMBL	No references
Homo sapiens	GNAS complex locus	Starlite/ChEMBL	No references
Homo sapiens	ataxin 2	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	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
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
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Loa Loa (eye worm)	transcription factor SMAD2	Get druggable targets OG5_131716	All targets in OG5_131716
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 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
Loa Loa (eye worm)	MH2 domain-containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Brugia malayi	MH2 domain containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
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

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 %
Schistosoma mansoni	GTP-binding protein alpha subunit gna	GNAS complex locus	394 aa	450 aa	28.7 %
Brugia malayi	MH2 domain containing protein	SMAD family member 2	467 aa	405 aa	31.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	beta-lactamase family protein	0.0146	0.1384	0.201
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0146	0.1384	0.1531
Trypanosoma brucei	hypothetical protein, conserved	0.0146	0.1384	0.187
Trypanosoma cruzi	hypothetical protein, conserved	0.0146	0.1384	0.187
Trypanosoma brucei	carbonic anhydrase-like protein	0.0649	0.6886	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0146	0.1384	0.5
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.0235	0.0342
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0649	0.6886	1
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0351	0.363	0.5272
Echinococcus granulosus	carbonic anhydrase	0.0351	0.363	0.4989
Echinococcus granulosus	carbonic anhydrase	0.0351	0.363	0.4989
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.0444	0.0644
Loa Loa (eye worm)	hypothetical protein	0.0146	0.1384	0.187
Mycobacterium ulcerans	lipoprotein LpqF	0.0332	0.3416	0.3407
Trichomonas vaginalis	D-aminoacylase, putative	0.0146	0.1384	0.5
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0146	0.1384	0.1727
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0235	0.0173
Mycobacterium tuberculosis	Probable conserved lipoprotein LpqF	0.0332	0.3416	0.2359
Mycobacterium tuberculosis	Class a beta-lactamase BlaC	0.0691	0.7351	0.6925
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0146	0.1384	0.201
Onchocerca volvulus		0.0146	0.1384	0.5
Loa Loa (eye worm)	hypothetical protein	0.0351	0.363	0.519
Onchocerca volvulus		0.0146	0.1384	0.5
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0649	0.6886	1
Schistosoma mansoni	carbonic anhydrase-related	0.0351	0.363	0.5105
Trichomonas vaginalis	penicillin-binding protein, putative	0.0146	0.1384	0.5
Echinococcus granulosus	beta LACTamase domain containing family member	0.0146	0.1384	0.1531
Loa Loa (eye worm)	hypothetical protein	0.006	0.0444	0.0481
Toxoplasma gondii	ABC1 family protein	0.0146	0.1384	0.3604
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.1362	0.1839
Loa Loa (eye worm)	beta-lactamase	0.0146	0.1384	0.187
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.0389	0.0401
Echinococcus multilocularis	carbonic anhydrase	0.0351	0.363	0.4989
Brugia malayi	beta-lactamase	0.0146	0.1384	0.201
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0351	0.363	0.5272
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0649	0.6886	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0389	0.0232
Leishmania major	carbonic anhydrase-like protein	0.0649	0.6886	1
Loa Loa (eye worm)	hypothetical protein	0.0351	0.363	0.519
Trichomonas vaginalis	D-aminoacylase, putative	0.0146	0.1384	0.5
Echinococcus multilocularis	carbonic anhydrase	0.0351	0.363	0.4989
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.0444	0.0644
Plasmodium falciparum	carbonic anhydrase	0.0351	0.363	1
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0351	0.363	0.519
Loa Loa (eye worm)	hypothetical protein	0.0146	0.1384	0.187
Brugia malayi	Putative carbonic anhydrase 5 precursor	0.0649	0.6886	1
Echinococcus granulosus	carbonic anhydrase	0.0351	0.363	0.4989
Brugia malayi	MH2 domain containing protein	0.0144	0.1362	0.1979
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0649	0.6886	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0146	0.1384	0.187
Plasmodium vivax	hypothetical protein, conserved	0.0146	0.1384	1
Loa Loa (eye worm)	carbonic anhydrase 3	0.0649	0.6886	1
Mycobacterium ulcerans	class a beta-lactamase, BlaC	0.0691	0.7351	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.0444	0.0481
Loa Loa (eye worm)	hypothetical protein	0.0146	0.1384	0.187
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0649	0.6886	1
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0351	0.363	0.5272
Schistosoma mansoni	carbonic anhydrase-related	0.0351	0.363	0.5105
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0351	0.363	0.5272
Brugia malayi	hypothetical protein	0.003	0.0118	0.0171
Brugia malayi	beta-lactamase family protein	0.0146	0.1384	0.201
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0146	0.1384	0.1727
Mycobacterium leprae	PROBABLE CONSERVED LIPOPROTEIN LPQF	0.0332	0.3416	1
Leishmania major	hypothetical protein, conserved	0.0146	0.1384	0.187
Echinococcus multilocularis	carbonic anhydrase II	0.0649	0.6886	1
Echinococcus multilocularis	carbonic anhydrase	0.0351	0.363	0.4989
Onchocerca volvulus		0.0146	0.1384	0.5
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.0389	0.0566
Loa Loa (eye worm)	hypothetical protein	0.0351	0.363	0.519
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0351	0.363	0.5272
Echinococcus granulosus	carbonic anhydrase II	0.0649	0.6886	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0389	0.0232
Loa Loa (eye worm)	hypothetical protein	0.0146	0.1384	0.187
Trypanosoma brucei	beta lactamase	0.0332	0.3416	0.4874
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.1362	0.1839
Schistosoma mansoni	hypothetical protein	0.0351	0.363	0.5105
Trichomonas vaginalis	esterase, putative	0.0146	0.1384	0.5
Trichomonas vaginalis	penicillin-binding protein, putative	0.0146	0.1384	0.5
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0146	0.1384	0.187
Schistosoma mansoni	carbonic anhydrase	0.0351	0.363	0.5105
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0389	0.0232
Loa Loa (eye worm)	hypothetical protein	0.0146	0.1384	0.187
Schistosoma mansoni	carbonic anhydrase-related	0.0351	0.363	0.5105
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0649	0.6886	1
Toxoplasma gondii	hypothetical protein	0.0351	0.363	1
Loa Loa (eye worm)	hypothetical protein	0.0146	0.1384	0.187

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	3.5481 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	5.6234 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)	14.1254 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	19.9526 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860]	ChEMBL.	No reference
Potency (functional)	29.0929 uM	PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory)	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: CHEMBL1892071

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1585799