TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 401.474 | Formula: C22H28FN3O3
H donors: 2 H acceptors: 3 LogP: 1.88 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: O=C(CN(C(=O)C12CC3CC(C1)CC(C2)(C3)NC(=O)C)C)Nc1cccc(c1)F
InChi: 1S/C22H28FN3O3/c1-14(27)25-22-10-15-6-16(11-22)9-21(8-15,13-22)20(29)26(2)12-19(28)24-18-5-3-4-17(23)7-18/h3-5,7,15-16H,6,8-13H2,1-2H3,(H,24,28)(H,25,27)
InChiKey: QPDLTNBVAQLIPW-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	parathyroid hormone 1 receptor	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	ko:K04588 secretin receptor, putative	Get druggable targets OG5_139196	All targets in OG5_139196

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	cytochrome b5 reductase 4	0.0092	0.0663	0.0242
Trypanosoma brucei	NADPH--cytochrome P450 reductase, putative	0.081	1	1
Echinococcus multilocularis	methionine synthase reductase	0.05	0.597	0.5789
Toxoplasma gondii	flavodoxin domain-containing protein	0.0402	0.4692	1
Plasmodium vivax	hypothetical protein, conserved	0.031	0.3495	0.3033
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.0248	0.0248
Loa Loa (eye worm)	hypothetical protein	0.0444	0.5242	0.5242
Schistosoma mansoni	amine GPCR	0.0359	0.4137	0.4137
Trichomonas vaginalis	NADPH cytochrome P450, putative	0.031	0.3495	0.3247
Schistosoma mansoni	cytochrome B5	0.0092	0.0663	0.0663
Entamoeba histolytica	type A flavoprotein, putative	0.031	0.3495	0.5
Trypanosoma brucei	NADPH-dependent diflavin oxidoreductase 1	0.081	1	1
Toxoplasma gondii	flavodoxin domain-containing protein	0.0402	0.4692	1
Leishmania major	hypothetical protein, conserved	0.031	0.3495	0.3033
Leishmania major	NADPH-cytochrome p450 reductase-like protein	0.081	1	1
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0074	0.0431	0.0431
Brugia malayi	Serotonin/octopamine receptor family protein 7	0.0323	0.3664	0.3664
Leishmania major	cytochrome P450 reductase, putative	0.0718	0.8802	0.8717
Schistosoma mansoni	NADH-cytochrome B5 reductase	0.0092	0.0663	0.0663
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0074	0.0431	0.0431
Loa Loa (eye worm)	cytochrome b5 reductase 4	0.0092	0.0663	0.0663
Loa Loa (eye worm)	hypothetical protein	0.0323	0.3664	0.3664
Echinococcus granulosus	cytochrome b5 reductase 4	0.0092	0.0663	0.0242
Mycobacterium tuberculosis	Hypothetical oxidoreductase	0.0092	0.0663	0.5
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.0248	0.0248
Trichomonas vaginalis	sulfite reductase, putative	0.081	1	1
Trypanosoma cruzi	cytochrome P450 reductase, putative	0.081	1	1
Entamoeba histolytica	type A flavoprotein, putative	0.031	0.3495	0.5
Loa Loa (eye worm)	hypothetical protein	0.0444	0.5242	0.5242
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.0248	0.0248
Trichomonas vaginalis	NADPH cytochrome P450, putative	0.031	0.3495	0.3247
Schistosoma mansoni	cytochrome P450 reductase	0.081	1	1
Loa Loa (eye worm)	FAD binding domain-containing protein	0.05	0.597	0.597
Treponema pallidum	flavodoxin	0.031	0.3495	1
Trypanosoma cruzi	Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative	0.031	0.3495	0.3033
Mycobacterium tuberculosis	Possible oxygenase	0.0092	0.0663	0.5
Giardia lamblia	Nitric oxide synthase, inducible	0.0718	0.8802	1
Loa Loa (eye worm)	diaphorase	0.0092	0.0663	0.0663
Plasmodium vivax	flavodoxin domain containing protein	0.0718	0.8802	0.8717
Mycobacterium ulcerans	formate dehydrogenase H FdhF	0.081	1	1
Trypanosoma cruzi	NADPH-dependent FMN/FAD containing oxidoreductase, putative	0.081	1	1
Schistosoma mansoni	NADPH flavin oxidoreductase	0.0408	0.4773	0.4773
Chlamydia trachomatis	sulfite reductase	0.05	0.597	1
Schistosoma mansoni	biogenic amine (octopamine/dopamine) receptor	0.0323	0.3664	0.3664
Loa Loa (eye worm)	hypothetical protein	0.081	1	1
Entamoeba histolytica	type A flavoprotein, putative	0.031	0.3495	0.5
Echinococcus granulosus	methionine synthase reductase	0.05	0.597	0.5789
Trichomonas vaginalis	NADPH cytochrome P450, putative	0.031	0.3495	0.3247
Trypanosoma cruzi	NADPH--cytochrome P450 reductase, putative	0.031	0.3495	0.3033
Brugia malayi	Cytochrome b5-like Heme/Steroid binding domain containing protein	0.0092	0.0663	0.0663
Brugia malayi	flavodoxin family protein	0.031	0.3495	0.3495
Schistosoma mansoni	voltage-gated potassium channel	0.0081	0.052	0.052
Brugia malayi	FAD binding domain containing protein	0.081	1	1
Echinococcus granulosus	NADPH dependent diflavin oxidoreductase 1	0.081	1	1
Trypanosoma brucei	NADPH-cytochrome p450 reductase, putative	0.081	1	1
Schistosoma mansoni	voltage-gated potassium channel	0.0081	0.052	0.052
Loa Loa (eye worm)	hypothetical protein	0.0323	0.3664	0.3664
Echinococcus granulosus	NADH cytochrome b5 reductase 3	0.0092	0.0663	0.0242
Echinococcus multilocularis	cytochrome b5 reductase 4	0.0092	0.0663	0.0242
Mycobacterium tuberculosis	Probable oxidoreductase	0.0092	0.0663	0.5
Trypanosoma cruzi	cytochrome P450 reductase, putative	0.081	1	1
Echinococcus granulosus	NADPH cytochrome P450 reductase	0.081	1	1
Schistosoma mansoni	diflavin oxidoreductase	0.0402	0.4692	0.4692
Trypanosoma cruzi	Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative	0.031	0.3495	0.3033
Echinococcus multilocularis	NADH cytochrome b5 reductase 3	0.0092	0.0663	0.0242
Trypanosoma brucei	S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative	0.031	0.3495	0.3033
Trypanosoma brucei	NADPH--cytochrome P450 reductase, putative	0.081	1	1
Mycobacterium tuberculosis	Probable monooxygenase	0.0092	0.0663	0.5
Plasmodium vivax	NADPH-cytochrome p450 reductase, putative	0.081	1	1
Schistosoma mansoni	5-methyl tetrahydrofolate-homocysteine methyltransferase reductase	0.05	0.597	0.597
Leishmania major	p450 reductase, putative	0.081	1	1
Giardia lamblia	Hypothetical protein	0.0718	0.8802	1
Trichomonas vaginalis	NADPH fad oxidoreductase, putative	0.0718	0.8802	0.8757
Plasmodium falciparum	S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative	0.031	0.3495	0.3033
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0304	0.0304
Loa Loa (eye worm)	hypothetical protein	0.006	0.0248	0.0248
Mycobacterium tuberculosis	Possible electron transfer protein FdxB	0.0092	0.0663	0.5
Loa Loa (eye worm)	flavodoxin family protein	0.031	0.3495	0.3495
Trypanosoma cruzi	p450 reductase, putative	0.081	1	1
Trichomonas vaginalis	NADPH cytochrome P450, putative	0.031	0.3495	0.3247
Entamoeba histolytica	type A flavoprotein, putative	0.031	0.3495	0.5
Echinococcus multilocularis	NADPH cytochrome P450 reductase	0.081	1	1
Loa Loa (eye worm)	FAD binding domain-containing protein	0.081	1	1
Plasmodium falciparum	NADPH--cytochrome P450 reductase, putative	0.031	0.3495	0.3033
Plasmodium falciparum	nitric oxide synthase, putative	0.081	1	1
Entamoeba histolytica	type A flavoprotein, putative	0.031	0.3495	0.5
Onchocerca volvulus		0.0092	0.0663	0.5
Brugia malayi	FAD binding domain containing protein	0.05	0.597	0.597
Brugia malayi	diaphorase	0.0092	0.0663	0.0663
Echinococcus multilocularis	NADPH dependent diflavin oxidoreductase 1	0.081	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	7.0795 uM	PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	13.1154 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)	31.6228 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)	89.1251 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
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: CHEMBL1890329

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 1537936