TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 417.457 | Formula: C24H23N3O4
H donors: 0 H acceptors: 4 LogP: 1.33 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: CN1C(=O)[C@@H]2[C@H](C1=O)[C@]1(N([C@@H]2CN(C1=O)C)C(=O)c1ccccc1)Cc1ccccc1
InChi: 1S/C24H23N3O4/c1-25-14-17-18-19(22(30)26(2)21(18)29)24(23(25)31,13-15-9-5-3-6-10-15)27(17)20(28)16-11-7-4-8-12-16/h3-12,17-19H,13-14H2,1-2H3/t17-,18+,19-,24-/m1/s1
InChiKey: IFNLYAXGRDGJSI-NRAIQUKZSA-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
Homo sapiens	geminin, DNA replication inhibitor	Starlite/ChEMBL	No references
Homo sapiens	polymerase (DNA directed) iota	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	guanine nucleotide binding protein Gs 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
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
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 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
Echinococcus multilocularis	guanine nucleotide binding protein G(s) 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

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X	geminin, DNA replication inhibitor	209 aa	176 aa	27.8 %
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
Onchocerca volvulus	Dual specificity protein kinase TTK homolog	0.0153	0.3874	1
Giardia lamblia	Aurora kinase	0.0065	0.1238	0.3195
Trichomonas vaginalis	conserved hypothetical protein	0.0025	0.0054	0.0139
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0956	0.1761
Schistosoma mansoni	serine/threonine protein kinase	0.0065	0.1238	0.2281
Loa Loa (eye worm)	AUR protein kinase	0.0065	0.1238	0.1238
Loa Loa (eye worm)	AUR protein kinase	0.0065	0.1238	0.1238
Trichomonas vaginalis	AGC family protein kinase	0.0065	0.1238	0.3195
Entamoeba histolytica	protein kinase, putative	0.0065	0.1238	1
Schistosoma mansoni	hypothetical protein	0.0205	0.5426	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0956	0.1761
Brugia malayi	hypothetical protein	0.0025	0.0054	0.0054
Trichomonas vaginalis	AGC family protein kinase	0.0065	0.1238	0.3195
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0023	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0025	0.0054	0.0139
Trichomonas vaginalis	conserved hypothetical protein	0.0025	0.0054	0.0139
Plasmodium vivax	serine/threonine protein kinase 6, putative	0.0065	0.1238	1
Brugia malayi	serine/threonine-protein kinase 6	0.0065	0.1238	0.1238
Entamoeba histolytica	protein kinase , putative	0.0065	0.1238	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0956	0.1761
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0054	0.0054
Trichomonas vaginalis	CAMK family protein kinase	0.0153	0.3874	1
Echinococcus granulosus	aurora kinase A	0.0065	0.1238	0.2281
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0956	0.1761
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0023	0	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0065	0.1238	0.3195
Brugia malayi	serine/threonine protein kinase 6	0.0065	0.1238	0.1238
Trichomonas vaginalis	CAMK family protein kinase	0.0153	0.3874	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.0956	0.0956
Trichomonas vaginalis	conserved hypothetical protein	0.0025	0.0054	0.0139
Loa Loa (eye worm)	hypothetical protein	0.0357	1	1
Loa Loa (eye worm)	AUR protein kinase	0.0065	0.1238	0.1238
Echinococcus granulosus	geminin	0.0205	0.5426	1
Echinococcus multilocularis	aurora kinase A	0.0065	0.1238	0.2281
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0956	0.1761
Echinococcus multilocularis	dual specificity serine:threonine tyrosine	0.0153	0.3874	0.7139
Trypanosoma brucei	aurora B kinase	0.0065	0.1238	1
Echinococcus multilocularis	geminin	0.0205	0.5426	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0956	0.1761
Entamoeba histolytica	serine/threonine- protein kinase 6, putative	0.0065	0.1238	1
Giardia lamblia	Kinase, TTK	0.0153	0.3874	1
Echinococcus granulosus	dual specificity serine:threonine tyrosine	0.0153	0.3874	0.7139
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.0956	0.0956
Echinococcus multilocularis	serine:threonine protein kinase 12 B	0.0065	0.1238	0.2281
Entamoeba histolytica	serine/threonine- protein kinase 6 , putative	0.0065	0.1238	1
Trichomonas vaginalis	AGC family protein kinase	0.0065	0.1238	0.3195
Trichomonas vaginalis	conserved hypothetical protein	0.0025	0.0054	0.0139
Entamoeba histolytica	protein kinase, putative	0.0065	0.1238	1
Entamoeba histolytica	protein kinase domain containing protein	0.0065	0.1238	1
Mycobacterium ulcerans	DNA polymerase IV	0.0023	0	0.5
Leishmania major	protein kinase, putative	0.0065	0.1238	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0956	0.1761
Trichomonas vaginalis	conserved hypothetical protein	0.0025	0.0054	0.0139
Plasmodium falciparum	serine/threonine protein kinase, putative	0.0065	0.1238	1
Schistosoma mansoni	dual specificity serine/threonine tyrosine kinase	0.0153	0.3874	0.7139
Loa Loa (eye worm)	TTK protein kinase	0.0153	0.3874	0.3874
Brugia malayi	serine/threonine kinase 12	0.0065	0.1238	0.1238
Schistosoma mansoni	protein kinase	0.0065	0.1238	0.2281
Schistosoma mansoni	hypothetical protein	0.0205	0.5426	1
Echinococcus granulosus	serine:threonine protein kinase 12 B	0.0065	0.1238	0.2281
Mycobacterium ulcerans	DNA polymerase IV	0.0023	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0025	0.0054	0.0139
Toxoplasma gondii	aurora kinase	0.0065	0.1238	1
Brugia malayi	Protein kinase domain containing protein	0.0153	0.3874	0.3874
Entamoeba histolytica	serine/threonine protein kinase 6, putative	0.0065	0.1238	1
Trypanosoma cruzi	aurora B kinase, putative	0.0065	0.1238	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	3.5481 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	ChEMBL.	No reference
Potency (functional)	7.9433 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)	16.3601 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (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: CHEMBL1897502

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 1585859