TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 444.454 | Formula: C26H21FN2O4
H donors: 1 H acceptors: 4 LogP: 3.95 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CC1Cc2c(O1)ccc(c2)C(=O)C1=C(O)C(=O)N(C1c1ccccc1F)Cc1cccnc1
InChi: 1S/C26H21FN2O4/c1-15-11-18-12-17(8-9-21(18)33-15)24(30)22-23(19-6-2-3-7-20(19)27)29(26(32)25(22)31)14-16-5-4-10-28-13-16/h2-10,12-13,15,23,31H,11,14H2,1H3
InChiKey: ZZPSDNDOCGFACR-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

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	muscleblind-like splicing regulator 1	Starlite/ChEMBL	No references
Homo sapiens	GNAS complex locus	Starlite/ChEMBL	No references
Homo sapiens	geminin, DNA replication inhibitor	Starlite/ChEMBL	No references
Homo sapiens	relaxin/insulin-like family peptide receptor 1	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
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
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132352	All targets in OG5_132352
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132352	All targets in OG5_132352
Echinococcus multilocularis	muscleblind protein	Get druggable targets OG5_132352	All targets in OG5_132352
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
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
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	muscleblind protein 1	Get druggable targets OG5_132352	All targets in OG5_132352
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	muscleblind protein	Get druggable targets OG5_132352	All targets in OG5_132352
Brugia malayi	Muscleblind-like protein	Get druggable targets OG5_132352	All targets in OG5_132352

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
Echinococcus multilocularis	tar DNA binding protein	0.0074	0.3227	0.2988
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.2258	0.2582
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0018	0.034	0.0389
Echinococcus granulosus	pyruvate kinase	0.0039	0.1394	0.1091
Trypanosoma brucei	pyruvate kinase 1, putative	0.0039	0.1394	0.5
Loa Loa (eye worm)	RNA binding protein	0.0074	0.3227	0.3435
Echinococcus granulosus	muscleblind protein	0.018	0.8744	0.87
Leishmania major	pyruvate kinase	0.0039	0.1394	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0074	0.3227	0.2988
Brugia malayi	Muscleblind-like protein	0.018	0.8744	1
Schistosoma mansoni	pyruvate kinase	0.0039	0.1394	0.1091
Echinococcus multilocularis	pyruvate kinase	0.002	0.0421	0.0084
Brugia malayi	latrophilin 2 splice variant baaae	0.0039	0.1437	0.1644
Toxoplasma gondii	pyruvate kinase PyK1	0.0039	0.1394	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0058	0.2382	0.243
Trypanosoma cruzi	pyruvate kinase 2, putative	0.0039	0.1394	0.5
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.2258	0.2282
Echinococcus granulosus	pyruvate kinase	0.002	0.0421	0.0084
Schistosoma mansoni	tar DNA-binding protein	0.0074	0.3227	0.2988
Loa Loa (eye worm)	hypothetical protein	0.0058	0.2382	0.243
Schistosoma mansoni	tar DNA-binding protein	0.0074	0.3227	0.2988
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.2258	0.1985
Trypanosoma brucei	pyruvate kinase 1	0.0039	0.1394	0.5
Mycobacterium tuberculosis	Probable pyruvate kinase PykA	0.0039	0.1394	0.5
Trypanosoma cruzi	pyruvate kinase 2, putative	0.0039	0.1394	0.5
Entamoeba histolytica	pyruvate kinase, putative	0.0027	0.0789	0.5
Loa Loa (eye worm)	pyruvate kinase-PB	0.0027	0.0789	0.0534
Loa Loa (eye worm)	hypothetical protein	0.018	0.8744	1
Brugia malayi	RNA recognition motif domain containing protein	0.0074	0.3227	0.369
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0789	0.0534
Echinococcus multilocularis	pyruvate kinase	0.002	0.0421	0.0084
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0058	0.2382	0.2724
Echinococcus multilocularis	pyruvate kinase	0.0039	0.1394	0.1091
Echinococcus granulosus	tar DNA binding protein	0.0074	0.3227	0.2988
Brugia malayi	TAR-binding protein	0.0074	0.3227	0.369
Schistosoma mansoni	hypothetical protein	0.0039	0.1437	0.1135
Brugia malayi	Pyruvate kinase, M2 isozyme	0.0039	0.1394	0.1594
Trichomonas vaginalis	pyruvate kinase, putative	0.0039	0.1394	0.5
Onchocerca volvulus	Pyruvate kinase homolog	0.0039	0.1394	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.2258	0.1985
Schistosoma mansoni	tar DNA-binding protein	0.0074	0.3227	0.2988
Echinococcus multilocularis	pyruvate kinase	0.0039	0.1394	0.1091
Loa Loa (eye worm)	pyruvate kinase	0.0039	0.1394	0.1254
Brugia malayi	RNA binding protein	0.0074	0.3227	0.369
Echinococcus multilocularis	muscleblind protein	0.018	0.8744	0.87
Loa Loa (eye worm)	pyruvate kinase	0.0039	0.1394	0.1254
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.2258	0.1985
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.2258	0.1985
Trichomonas vaginalis	pyruvate kinase, putative	0.0039	0.1394	0.5
Schistosoma mansoni	pyruvate kinase	0.002	0.0421	0.0084
Giardia lamblia	Pyruvate kinase	0.0039	0.1394	1
Schistosoma mansoni	tar DNA-binding protein	0.0074	0.3227	0.2988
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.2258	0.1985
Plasmodium vivax	pyruvate kinase, putative	0.0039	0.1394	1
Loa Loa (eye worm)	hypothetical protein	0.018	0.8744	1
Loa Loa (eye worm)	hypothetical protein	0.0039	0.1437	0.1305
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0074	0.3227	0.3435
Chlamydia trachomatis	pyruvate kinase	0.0039	0.1394	0.5
Echinococcus multilocularis	pyruvate kinase	0.002	0.0421	0.0084
Echinococcus multilocularis	pyruvate kinase	0.003	0.0973	0.0655
Echinococcus granulosus	pyruvate kinase	0.002	0.0421	0.0084
Loa Loa (eye worm)	pyruvate kinase	0.0039	0.1394	0.1254
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.2258	0.1985
Echinococcus granulosus	pyruvate kinase	0.0039	0.1394	0.1091
Mycobacterium ulcerans	pyruvate kinase	0.0039	0.1394	0.5
Echinococcus multilocularis	muscleblind protein 1	0.018	0.8744	0.87
Brugia malayi	Pyruvate kinase, muscle isozyme	0.0039	0.1394	0.1594
Loa Loa (eye worm)	TAR-binding protein	0.0074	0.3227	0.3435
Leishmania major	pyruvate kinase	0.0039	0.1394	0.5
Onchocerca volvulus	Pyruvate kinase homolog	0.0039	0.1394	0.5
Schistosoma mansoni	pyruvate kinase	0.0039	0.1394	0.1091
Onchocerca volvulus	Pyruvate kinase homolog	0.0039	0.1394	0.5
Brugia malayi	Latrophilin receptor protein 2	0.0018	0.034	0.0389
Loa Loa (eye worm)	hypothetical protein	0.0039	0.1394	0.1254
Plasmodium falciparum	pyruvate kinase	0.0039	0.1394	1
Mycobacterium leprae	Probable pyruvate kinase PykA	0.0039	0.1394	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.2258	0.1985
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0058	0.2382	0.2724
Echinococcus granulosus	pyruvate kinase	0.002	0.0421	0.0084

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (binding)	5.6234 uM	PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	5.8048 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)	8.9125 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)	11.2202 uM	PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 15.8489 um	PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	89.1251 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

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: CHEMBL1565288

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 1402319