TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 401.458 | Formula: C24H23N3O3
H donors: 3 H acceptors: 3 LogP: 4.39 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: O=C(Cc1ccccc1)Nc1ccc(cc1)/C(=N/NC(=O)c1cccc(c1O)C)/C
InChi: 1S/C24H23N3O3/c1-16-7-6-10-21(23(16)29)24(30)27-26-17(2)19-11-13-20(14-12-19)25-22(28)15-18-8-4-3-5-9-18/h3-14,29H,15H2,1-2H3,(H,25,28)(H,27,30)/b26-17+
InChiKey: ZBHKNUXYMXGKGV-YZSQISJMSA-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
Mus musculus	RAR-related orphan receptor gamma	Starlite/ChEMBL	No references
Homo sapiens	nuclear factor, erythroid 2-like 2	Starlite/ChEMBL	No references
Homo sapiens	breast cancer 1, early onset	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
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0012	0.01	1
Brugia malayi	photoreceptor-specific nuclear receptor	0.0012	0.01	0.01
Trypanosoma cruzi	hypothetical protein, conserved	0.0012	0	0.5
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0012	0.01	0.01
Plasmodium vivax	replication factor C subunit 1, putative	0.0012	0	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0012	0.01	0.01
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0012	0.01	0.01
Loa Loa (eye worm)	steroid hormone receptor	0.0012	0.01	1
Loa Loa (eye worm)	hypothetical protein	0.0012	0.01	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0012	0.01	0.01
Toxoplasma gondii	ATPase, AAA family protein	0.0012	0	0.5
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0012	0.01	0.01
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0012	0.01	0.01
Echinococcus granulosus	FTZ F1 alpha	0.0012	0.01	0.01
Loa Loa (eye worm)	hypothetical protein	0.0012	0.01	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0012	0.01	1
Entamoeba histolytica	hypothetical protein	0.0043	1	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0012	0.01	0.01
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0012	0.01	0.01
Entamoeba histolytica	hypothetical protein	0.0043	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0012	0.01	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0012	0.01	0.01
Trypanosoma cruzi	BRCA1 C Terminus (BRCT) domain containing protein, putative	0.0012	0	0.5
Brugia malayi	Nuclear hormone receptor-like 1	0.0012	0.01	0.01
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0012	0.01	0.01
Onchocerca volvulus	Protein ultraspiracle homolog	0.0012	0.01	1
Schistosoma mansoni	RAR-like nuclear receptor	0.0012	0.01	0.01
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0012	0.01	0.01
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0012	0.01	0.01
Treponema pallidum	DNA ligase (lig)	0.0012	0	0.5
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0012	0.01	0.01
Brugia malayi	steroid hormone receptor	0.0012	0.01	0.01
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0012	0.01	0.01
Loa Loa (eye worm)	hypothetical protein	0.0012	0.01	1
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0012	0.01	0.01
Echinococcus multilocularis	FTZ F1 alpha	0.0012	0.01	0.01
Mycobacterium leprae	PROBABLE DNA LIGASE [NAD DEPENDENT] LIGA (POLYDEOXYRIBONUCLEOTIDE SYNTHASE [NAD+])	0.0012	0	0.5
Schistosoma mansoni	coup transcription factor	0.0012	0.01	0.01
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0012	0.01	0.01
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0043	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0012	0.01	0.01
Onchocerca volvulus		0.0012	0.01	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0012	0.01	0.01
Onchocerca volvulus	Bile acid receptor homolog	0.0012	0.01	1
Trichomonas vaginalis	chromosome transmission fidelity factor, putative	0.0012	0	0.5
Plasmodium falciparum	replication factor C subunit 1, putative	0.0012	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0012	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0012	0.01	1
Trichomonas vaginalis	RNA polymerase II ctd phosphatase, putative	0.0012	0	0.5
Trichomonas vaginalis	RNA polymerase II ctd phosphatase, putative	0.0012	0	0.5
Brugia malayi	ecdysteroid receptor	0.0012	0.01	0.01
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0043	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0012	0	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0012	0.01	0.01
Schistosoma mansoni	transcription factor LCR-F1	0.0043	1	1
Loa Loa (eye worm)	hypothetical protein	0.0012	0.01	1
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0012	0.01	0.01
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0012	0.01	0.01
Loa Loa (eye worm)	hypothetical protein	0.0012	0.01	1
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0012	0.01	0.01
Trypanosoma cruzi	hypothetical protein, conserved	0.0012	0	0.5
Entamoeba histolytica	hypothetical protein	0.0043	1	1
Toxoplasma gondii	poly(ADP-ribose) polymerase catalytic domain-containing protein	0.0012	0	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0012	0.01	1
Brugia malayi	nuclear hormone receptor	0.0012	0.01	0.01
Schistosoma mansoni	thyroid hormone receptor	0.0012	0.01	0.01
Schistosoma mansoni	nuclear hormone receptor	0.0012	0.01	0.01
Chlamydia trachomatis	DNA ligase	0.0012	0	0.5
Trichomonas vaginalis	replication factor C large subunit, putative	0.0012	0	0.5
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0012	0.01	0.01
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0012	0.01	0.01
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0012	0.01	0.01
Trichomonas vaginalis	conserved hypothetical protein	0.0012	0	0.5
Entamoeba histolytica	hypothetical protein	0.0043	1	1
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0012	0.01	0.01
Loa Loa (eye worm)	hypothetical protein	0.0012	0.01	1
Trichomonas vaginalis	chromosome transmission fidelity factor, putative	0.0012	0	0.5
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0012	0.01	0.01
Trichomonas vaginalis	conserved hypothetical protein	0.0012	0	0.5
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0012	0.01	0.01
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0012	0.01	0.01
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0012	0.01	0.01
Schistosoma mansoni	retinoic acid receptor RXR	0.0012	0.01	0.01
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0012	0.01	0.01
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0012	0.01	0.01
Loa Loa (eye worm)	hypothetical protein	0.0012	0.01	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0012	0.01	1
Echinococcus multilocularis	ecdysone induced protein 78C	0.0012	0.01	0.01
Mycobacterium ulcerans	NAD-dependent DNA ligase LigA	0.0012	0	0.5
Giardia lamblia	Replication factor C, subunit 1	0.0012	0	0.5
Schistosoma mansoni	thyroid hormone receptor	0.0012	0.01	0.01
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0012	0.01	1
Trichomonas vaginalis	conserved hypothetical protein	0.0012	0	0.5
Brugia malayi	Steroid receptor seven-up type 2	0.0012	0.01	0.01
Trypanosoma cruzi	FHA domain containing protein, putative	0.0012	0	0.5
Echinococcus granulosus	ecdysone induced protein 78C	0.0012	0.01	0.01
Brugia malayi	nuclear receptor NHR-88	0.0012	0.01	0.01
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0012	0.01	1
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0012	0.01	0.01
Trypanosoma brucei	BRCA1 C Terminus (BRCT) domain containing protein, putative	0.0012	0	0.5
Wolbachia endosymbiont of Brugia malayi	NAD-dependent DNA ligase, Lig	0.0012	0	0.5
Schistosoma mansoni	hypothetical protein	0.0043	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0012	0.01	1
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0012	0.01	0.01

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	5.0119 uM	PubChem BioAssay. qHTS Assay to Identify Small Molecule Activators of BRCA1 Expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 11.2202 um	PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	18.3564 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)	21.3313 uM	PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411]	ChEMBL.	No reference
Potency (functional)	23.0999 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)	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)	= 31.6228 um	PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]	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)	= 35.4813 um	PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (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: CHEMBL3210192

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 1886764