TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 583.692 | Formula: C35H38FN3O4
H donors: 1 H acceptors: 2 LogP: 5.23 Rotable bonds: 11
Rule of 5 violations (Lipinski): 2
SMILES: COC(=O)C1=C(C[C@H]2N([C@@H]1CC2)C(=O)NC1CCN(CC1)Cc1ccccc1)c1ccc(cc1OCc1ccccc1)F
InChi: 1S/C35H38FN3O4/c1-42-34(40)33-30(29-14-12-26(36)20-32(29)43-23-25-10-6-3-7-11-25)21-28-13-15-31(33)39(28)35(41)37-27-16-18-38(19-17-27)22-24-8-4-2-5-9-24/h2-12,14,20,27-28,31H,13,15-19,21-23H2,1H3,(H,37,41)/t28-,31+/m0/s1
InChiKey: MQZDVCONYYKCKZ-QCENPCRXSA-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	ataxin 2	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

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	lysine specific histone demethylase 1A	0.0112	0.1186	0.1296
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.0112	0.1186	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0047	0	0.5
Trypanosoma cruzi	UDP-galactopyranose mutase	0.0112	0.1186	0.5
Toxoplasma gondii	histone lysine-specific demethylase	0.0112	0.1186	1
Loa Loa (eye worm)	hypothetical protein	0.0159	0.2032	0.2032
Toxoplasma gondii	histone lysine-specific demethylase LSD1/BHC110/KDMA1A	0.0112	0.1186	1
Entamoeba histolytica	hypothetical protein	0.0047	0	0.5
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.0112	0.1186	0.5
Mycobacterium ulcerans	dehydrogenase	0.0112	0.1186	0.5
Loa Loa (eye worm)	hypothetical protein	0.0553	0.9154	0.9154
Loa Loa (eye worm)	hypothetical protein	0.0553	0.9154	0.9154
Mycobacterium ulcerans	oxidoreductase	0.0112	0.1186	0.5
Plasmodium vivax	hypothetical protein, conserved	0.0112	0.1186	0.5
Mycobacterium ulcerans	protoporphyrinogen oxidase	0.0112	0.1186	0.5
Echinococcus multilocularis	protoporphyrinogen oxidase	0.0112	0.1186	0.1296
Trypanosoma cruzi	UDP-galactopyranose mutase	0.0112	0.1186	0.5
Schistosoma mansoni	Lysine-specific histone demethylase 1	0.0553	0.9154	1
Leishmania major	UDP-galactopyranose mutase	0.0112	0.1186	0.5
Mycobacterium ulcerans	monoamine oxidase	0.0112	0.1186	0.5
Plasmodium falciparum	protoporphyrinogen oxidase	0.0112	0.1186	0.5
Schistosoma mansoni	amine oxidase	0.0112	0.1186	0.1296
Loa Loa (eye worm)	hypothetical protein	0.0112	0.1186	0.1186
Echinococcus multilocularis		0.0112	0.1186	0.1296
Loa Loa (eye worm)	hypothetical protein	0.0112	0.1186	0.1186
Echinococcus multilocularis	lysine specific histone demethylase 1A	0.0553	0.9154	1
Schistosoma mansoni	amine oxidase	0.0112	0.1186	0.1296
Giardia lamblia	hypothetical protein	0.0047	0	0.5
Schistosoma mansoni	Protoporphyrinogen oxidase chloroplast/mitochondrial precursor	0.0112	0.1186	0.1296
Plasmodium falciparum	conserved Plasmodium protein, unknown function	0.0112	0.1186	0.5
Brugia malayi	amine oxidase, flavin-containing family protein	0.0159	0.2032	0.2032
Mycobacterium tuberculosis	Possible oxidoreductase	0.0112	0.1186	0.5
Onchocerca volvulus		0.06	1	0.5
Plasmodium vivax	lysine-specific histone demethylase 1, putative	0.0112	0.1186	0.5
Entamoeba histolytica	SWIRM domain protein	0.0047	0	0.5
Chlamydia trachomatis	protoporphyrinogen oxidase	0.0112	0.1186	0.5
Plasmodium falciparum	lysine-specific histone demethylase 1, putative	0.0112	0.1186	0.5
Entamoeba histolytica	SWIRM domain protein	0.0047	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.06	1	1
Brugia malayi	hypothetical protein	0.0112	0.1186	0.1186
Plasmodium vivax	hypothetical protein, conserved	0.0112	0.1186	0.5
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0553	0.9154	1
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0112	0.1186	0.5
Mycobacterium leprae	PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO)	0.0112	0.1186	0.5
Plasmodium vivax	protoporphyrinogen oxidase, putative	0.0112	0.1186	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0047	0	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	> 20 uM	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]	ChEMBL.	No reference
Potency (functional)	9.285 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)	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)	14.1254 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	22.3872 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)	29.0929 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
Potency (functional)	35.4813 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)	50.1187 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)	56.2341 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402]	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: CHEMBL1595739

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 1442781