TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 450.548 | Formula: C26H31FN4O2
H donors: 1 H acceptors: 2 LogP: 4.05 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc(ccc1F)CN1CCC(CC1)n1nccc1NC(=O)CCCc1ccccc1
InChi: 1S/C26H31FN4O2/c1-33-24-18-21(10-11-23(24)27)19-30-16-13-22(14-17-30)31-25(12-15-28-31)29-26(32)9-5-8-20-6-3-2-4-7-20/h2-4,6-7,10-12,15,18,22H,5,8-9,13-14,16-17,19H2,1H3,(H,29,32)
InChiKey: UUFCAMJSCBSJFC-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	GNAS complex locus	Starlite/ChEMBL	No references
Homo sapiens	SMAD family member 2	Starlite/ChEMBL	No references
Homo sapiens	ataxin 2	Starlite/ChEMBL	No references
Homo sapiens	nuclear factor, erythroid 2-like 2	Starlite/ChEMBL	No references
Mus musculus	RAR-related orphan receptor gamma	Starlite/ChEMBL	No references
Influenza A virus	Nonstructural protein 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
Loa Loa (eye worm)	transcription factor SMAD2	Get druggable targets OG5_131716	All targets in OG5_131716
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
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	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
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	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
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

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	MH2 domain containing protein	SMAD family member 2	467 aa	405 aa	31.6 %
Mycobacterium tuberculosis	Hypothetical protein	Nonstructural protein 1	230 aa	202 aa	23.8 %
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
Loa Loa (eye worm)	hypothetical protein	0.003	0.061	0.061
Echinococcus granulosus	ectonucleotide	0.0092	0.3425	0.8134
Plasmodium vivax	ataxin-2 like protein, putative	0.003	0.061	0.5
Loa Loa (eye worm)	hypothetical protein	0.0109	0.4211	0.4211
Trypanosoma brucei	endonuclease G, putative	0.0065	0.2216	1
Echinococcus granulosus	Endonuclease G	0.0065	0.2216	0.5262
Echinococcus granulosus	ectonucleotide pyrophosphatase:phosphodiesterase	0.0109	0.4211	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.1746	0.1746
Trypanosoma cruzi	endonuclease G, putative	0.0065	0.2216	1
Leishmania major	hypothetical protein, conserved	0.003	0.061	0.2751
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.1746	0.1746
Entamoeba histolytica	hypothetical protein	0.0043	0.1206	1
Brugia malayi	hypothetical protein	0.0043	0.1206	0.1206
Trypanosoma cruzi	DNA/RNA non-specific endonuclease protein-like, putative	0.0065	0.2216	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.1746	0.4147
Echinococcus granulosus	ectonucleotide pyrophosphatase:phosphodiesterase	0.0109	0.4211	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.1746	0.4147
Leishmania major	endonuclease G, putative	0.0065	0.2216	1
Brugia malayi	Type I phosphodiesterase / nucleotide pyrophosphatase family protein	0.0109	0.4211	0.4211
Echinococcus granulosus	ectonucleotide pyrophosphatase:phosphodiesterase	0.0109	0.4211	1
Schistosoma mansoni	transcription factor LCR-F1	0.0043	0.1206	0.1206
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.0109	0.4211	1
Schistosoma mansoni	ectonucleotide pyrophosphatase/phosphodiesterase	0.0109	0.4211	0.4211
Trypanosoma brucei	endonuclease G, putative	0.0065	0.2216	1
Brugia malayi	hypothetical protein	0.002	0.0115	0.0115
Mycobacterium leprae	hypothetical protein	0.0017	0	0.5
Entamoeba histolytica	hypothetical protein	0.0043	0.1206	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.003	0.061	1
Mycobacterium ulcerans	hypothetical protein	0.0017	0	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.1746	0.1746
Trypanosoma cruzi	endonuclease G, putative	0.0065	0.2216	1
Schistosoma mansoni	ectonucleotide pyrophosphatase/phosphodiesterase	0.0109	0.4211	0.4211
Trypanosoma cruzi	DNA/RNA non-specific endonuclease protein-like, putative	0.0065	0.2216	1
Brugia malayi	hypothetical protein	0.003	0.061	0.061
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.0109	0.4211	1
Echinococcus granulosus	ectonucleotide pyrophosphatase:phosphodiesterase	0.0092	0.3425	0.8134
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.1746	0.4147
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.0109	0.4211	1
Echinococcus granulosus	ectonucleotide pyrophosphatase:phosphodiesterase	0.0109	0.4211	1
Loa Loa (eye worm)	hypothetical protein	0.0092	0.3425	0.3425
Entamoeba histolytica	hypothetical protein	0.0043	0.1206	1
Echinococcus multilocularis	ectonucleotide	0.0092	0.3425	0.8134
Schistosoma mansoni	endonuclease related	0.0065	0.2216	0.2216
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.5823	0.5823
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.1746	0.1746
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.0092	0.3425	0.8134
Leishmania major	DNA/RNA non-specific endonuclease-like protein	0.0065	0.2216	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0043	0.1206	0.2864
Echinococcus granulosus	ectonucleotide pyrophosphatase:phosphodiesterase	0.0109	0.4211	1
Toxoplasma gondii	DNA/RNA non-specific endonuclease	0.0065	0.2216	1
Trypanosoma brucei	PAB1-binding protein , putative	0.003	0.061	0.2751
Plasmodium falciparum	ataxin-2 like protein, putative	0.003	0.061	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.1746	0.1746
Onchocerca volvulus		0.0109	0.4211	0.4211
Giardia lamblia	Phosphatidylinositol-glycan biosynthesis, class O protein	0.0017	0	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.1746	0.4147
Brugia malayi	MH2 domain containing protein	0.0144	0.5823	0.5823
Loa Loa (eye worm)	thrombospondin type 1 domain-containing protein	0.0235	1	1
Loa Loa (eye worm)	hypothetical protein	0.0109	0.4211	0.4211
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.5823	0.5823
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.0109	0.4211	1
Schistosoma mansoni	ectonucleotide pyrophosphatase/phosphodiesterase	0.0109	0.4211	0.4211
Entamoeba histolytica	hypothetical protein	0.0043	0.1206	1
Trypanosoma brucei	endonuclease G, putative	0.0065	0.2216	1
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.0109	0.4211	1
Brugia malayi	endonuclease G, mitochondrial precursor	0.0065	0.2216	0.2216
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.0109	0.4211	1
Echinococcus multilocularis	Endonuclease G	0.0065	0.2216	0.5262
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0043	0.1206	0.2864
Schistosoma mansoni	ectonucleotide pyrophosphatase/phosphodiesterase	0.0109	0.4211	0.4211
Schistosoma mansoni	hypothetical protein	0.0235	1	1
Loa Loa (eye worm)	hypothetical protein	0.0109	0.4211	0.4211
Onchocerca volvulus		0.0109	0.4211	0.4211
Onchocerca volvulus		0.0235	1	1
Schistosoma mansoni	hypothetical protein	0.0043	0.1206	0.1206

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 58.2 uM	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Human Intestinal Alkaline Phosphatase using Mouse Intestinal Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]	ChEMBL.	No reference
EC50 (functional)	= 66.1 uM	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Human Intestinal Alkaline Phosphatase using Tissue Nonspecific Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]	ChEMBL.	No reference
EC50 (functional)	= 68.7 uM	PUBCHEM_BIOASSAY: Dose Response concentration confirmation of uHTS hits from a small molecule activators of human intestinal alkaline phosphatase via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]	ChEMBL.	No reference
EC50 (functional)	79.7 uM	PUBCHEM_BIOASSAY: Dose Response concentration confirmation of uHTS hits from a small molecule activators of human intestinal alkaline phosphatase via a luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]	ChEMBL.	No reference
EC50 (functional)	= 81.4 uM	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Human Intestinal Alkaline Phosphatase using Placental Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]	ChEMBL.	No reference
Potency (functional)	2.8184 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	3.1623 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 (functional)	= 3.9811 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	3.9811 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)	4.1095 uM	PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648]	ChEMBL.	No reference
Potency (functional)	12.5893 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)	14.7157 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	18.526 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	= 19.9526 um	PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	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)	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

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23
Plasmodium falciparum	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: CHEMBL1507315

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 1376878