TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 437.94 | Formula: C20H24ClN3O4S
H donors: 0 H acceptors: 3 LogP: 4.41 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: CCOC(=O)N1CCC(C1)CN(Cc1ccc(s1)[N+](=O)[O-])Cc1ccc(cc1)Cl
InChi: 1S/C20H24ClN3O4S/c1-2-28-20(25)23-10-9-16(13-23)12-22(11-15-3-5-17(21)6-4-15)14-18-7-8-19(29-18)24(26)27/h3-8,16H,2,9-14H2,1H3
InChiKey: MMJJNHOIVCGAAP-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	nuclear receptor subfamily 1, group D, member 2	Starlite/ChEMBL	References
Homo sapiens	nuclear receptor subfamily 1, group D, member 1	Starlite/ChEMBL	References
Homo sapiens	nuclear receptor subfamily 1, group H, member 3	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	ecdysone induced protein 78C	Get druggable targets OG5_137215	All targets in OG5_137215
Onchocerca volvulus	Bile acid receptor homolog	Get druggable targets OG5_134445	All targets in OG5_134445
Echinococcus multilocularis	ecdysone induced protein 78C	Get druggable targets OG5_137215	All targets in OG5_137215
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_134445	All targets in OG5_134445
Echinococcus granulosus	nuclear receptor subfamily 1 group D	Get druggable targets OG5_137215	All targets in OG5_137215
Brugia malayi	ecdysteroid receptor	Get druggable targets OG5_134445	All targets in OG5_134445
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	Get druggable targets OG5_137215	All targets in OG5_137215

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	photoreceptor-specific nuclear receptor	nuclear receptor subfamily 1, group H, member 3	387 aa	321 aa	28.0 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma brucei	histone deacetylase 3	0.0187	0.2535	0.7062
Echinococcus granulosus	biogenic amine 5HT receptor	0.0253	0.4213	0.8905
Chlamydia trachomatis	thymidylate kinase	0.0227	0.3572	0.5
Schistosoma mansoni	thymidylate kinase	0.0227	0.3572	0.4733
Trypanosoma cruzi	thymidylate kinase, putative	0.0227	0.3572	1
Trichomonas vaginalis	thymidylate kinase, putative	0.0227	0.3572	1
Treponema pallidum	thymidylate kinase (tmk)	0.0227	0.3572	0.5
Trypanosoma brucei	histone deacetylase 1	0.0208	0.3062	0.8556
Brugia malayi	hypothetical protein	0.0095	0.0181	0.0507
Echinococcus multilocularis	histone deacetylase 3	0.0208	0.3062	0.3032
Plasmodium vivax	histone deacetylase, putative	0.0187	0.2535	0.7062
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0253	0.4213	0.5593
Toxoplasma gondii	histone deacetylase HDAC1	0.0187	0.2535	0.7062
Brugia malayi	histone deacetylase 3 (HD3)	0.0208	0.3062	0.8574
Toxoplasma gondii	histone deacetylase HDAC2	0.0208	0.3062	0.8556
Brugia malayi	Histone deacetylase 1	0.0208	0.3062	0.8574
Echinococcus granulosus	ecdysone induced protein 78C	0.0273	0.4726	1
Schistosoma mansoni	thymidylate kinase	0.0227	0.3572	0.4733
Echinococcus granulosus	thymidylate kinase	0.0227	0.3572	0.7536
Loa Loa (eye worm)	hypothetical protein	0.0095	0.0181	0.0507
Echinococcus multilocularis	histone deacetylase 6	0.0187	0.2535	0.2503
Loa Loa (eye worm)	histone deacetylase 11	0.0089	0.0044	0.0122
Schistosoma mansoni	histone deacetylase	0.0208	0.3062	0.405
Onchocerca volvulus	Huntingtin homolog	0.0095	0.0181	0.0389
Loa Loa (eye worm)	thymidylate kinase	0.0227	0.3572	1
Trypanosoma cruzi	histone deacetylase, putative	0.0187	0.2535	0.7062
Mycobacterium tuberculosis	Thymidylate kinase Tmk (dTMP kinase) (thymidylic acid kinase) (TMPK)	0.0227	0.3572	0.5
Trypanosoma cruzi	histone deacetylase, putative	0.0187	0.2535	0.7062
Brugia malayi	thymidylate kinase	0.0227	0.3572	1
Giardia lamblia	CDC8	0.0227	0.3572	1
Trypanosoma brucei	thymidylate kinase, putative	0.0227	0.3572	1
Schistosoma mansoni	hypothetical protein	0.0227	0.3572	0.4733
Loa Loa (eye worm)	histone deacetylase 3	0.0208	0.3062	0.8574
Mycobacterium leprae	probable thymidylate kinase Tmk (dTMP KINASE) (THYMIDYLIC ACID KINASE) (TMPK)	0.0227	0.3572	0.5
Loa Loa (eye worm)	hypothetical protein	0.0222	0.3427	0.9593
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0255	0.4285	0.9059
Trypanosoma cruzi	histone deacetylase 1, putative	0.0208	0.3062	0.8556
Wolbachia endosymbiont of Brugia malayi	thymidylate kinase	0.0227	0.3572	0.5
Schistosoma mansoni	histone deacetylase	0.0208	0.3062	0.405
Echinococcus multilocularis	histone deacetylase 6	0.0192	0.2672	0.264
Trypanosoma brucei	histone deacetylase, putative	0.0187	0.2535	0.7062
Leishmania major	histone deacetylase, putative	0.0187	0.2535	0.7061
Echinococcus multilocularis	histone deacetylase	0.0187	0.2535	0.2503
Entamoeba histolytica	Thymidylate kinase, putative	0.0227	0.3572	1
Onchocerca volvulus	Putative thymidylate kinase	0.0227	0.3572	1
Leishmania major	histone deacetylase, putative	0.0187	0.2535	0.7061
Trichomonas vaginalis	thymidylate kinase, putative	0.0227	0.3572	1
Echinococcus granulosus	histone deacetylase 1	0.0208	0.3062	0.6448
Loa Loa (eye worm)	histone deacetylase	0.0187	0.2535	0.7098
Echinococcus multilocularis	ecdysone induced protein 78C	0.0273	0.4726	0.4703
Toxoplasma gondii	thymidylate kinase	0.0227	0.3572	1
Brugia malayi	Histone deacetylase family protein	0.0187	0.2535	0.7098
Brugia malayi	Histone deacetylase family protein	0.0187	0.2535	0.7098
Echinococcus granulosus	histone deacetylase 6	0.0192	0.2672	0.5613
Echinococcus granulosus	histone deacetylase 3	0.0208	0.3062	0.6448
Brugia malayi	histone deacetylase 1 (HD1)	0.0208	0.3062	0.8574
Echinococcus granulosus	histone deacetylase 6	0.0187	0.2535	0.5322
Trypanosoma cruzi	UMP-CMP kinase, mitochondrial, putative	0.0089	0.0046	0.0006
Loa Loa (eye worm)	hypothetical protein	0.0089	0.0044	0.0122
Plasmodium falciparum	thymidylate kinase	0.0227	0.3572	1
Echinococcus multilocularis	histone deacetylase 6	0.0187	0.2535	0.2503
Loa Loa (eye worm)	hypothetical protein	0.0208	0.3062	0.8574
Echinococcus granulosus	histone deacetylase 7	0.0187	0.2535	0.5322
Schistosoma mansoni	histone deacetylase 4 5	0.0187	0.2535	0.3343
Trypanosoma cruzi	UMP-CMP kinase, mitochondrial, putative	0.0089	0.0046	0.0006
Loa Loa (eye worm)	hypothetical protein	0.0098	0.0259	0.0726
Echinococcus multilocularis	histone deacetylase 7	0.0187	0.2535	0.2503
Loa Loa (eye worm)	histone deacetylase 1	0.0208	0.3062	0.8574
Echinococcus granulosus	histone deacetylase	0.0187	0.2535	0.5322
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0255	0.4285	0.426
Leishmania major	histone deacetylase, putative	0.0208	0.3062	0.8555
Plasmodium vivax	thymidylate kinase, putative	0.0227	0.3572	1
Onchocerca volvulus	Huntingtin homolog	0.0095	0.0181	0.0389
Leishmania major	thymidylate kinase-like protein	0.0227	0.3572	1
Plasmodium vivax	histone deacetylase 1, putative	0.0208	0.3062	0.8556
Echinococcus multilocularis	biogenic amine (5HT) receptor	0.0253	0.4213	0.4188
Loa Loa (eye worm)	hypothetical protein	0.0095	0.0181	0.0507
Trypanosoma brucei	thymidylate kinase, putative	0.0227	0.3572	1
Trypanosoma brucei	histone deacetylase 4	0.0187	0.2535	0.7062
Plasmodium vivax	histone deacetylase 2, putative	0.0187	0.2535	0.7062
Schistosoma mansoni	histone deacetylase hda2	0.0192	0.2672	0.3526
Mycobacterium ulcerans	thymidylate kinase	0.0227	0.3572	0.5
Schistosoma mansoni	histone deacetylase 4 5	0.0187	0.2535	0.3343
Leishmania major	histone deacetylase, putative	0.0208	0.3062	0.8555
Trypanosoma cruzi	thymidylate kinase, putative	0.0227	0.3572	1
Loa Loa (eye worm)	histone deacetylase 7A	0.0187	0.2535	0.7098
Loa Loa (eye worm)	hypothetical protein	0.0103	0.0396	0.1108
Brugia malayi	histone deacetylase 11	0.0089	0.0044	0.0122
Brugia malayi	ecdysteroid receptor	0.0222	0.3427	0.9593
Trypanosoma cruzi	histone deacetylase 1, putative	0.0208	0.3062	0.8556
Toxoplasma gondii	histone deacetylase HDAC3	0.0208	0.3062	0.8556
Trypanosoma cruzi	histone deacetylase, putative	0.0187	0.2535	0.7062
Echinococcus multilocularis	thymidylate kinase	0.0227	0.3572	0.3544
Echinococcus multilocularis	histone deacetylase 1	0.0208	0.3062	0.3032
Plasmodium falciparum	histone deacetylase 1	0.0208	0.3062	0.5086
Onchocerca volvulus	Bile acid receptor homolog	0.0222	0.3427	0.9588
Schistosoma mansoni	memapsin-2 (A01 family)	0.0381	0.7498	1
Echinococcus granulosus	histone deacetylase 6	0.0187	0.2535	0.5322

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (binding)	= 20 %	Agonist activity at REV-ERBalpha in human U2OS cells assessed as suppression of BMAL1 expression at 20 uM after 40 hrs by luciferase reporter gene assay relative to DMSO-treated control	ChEMBL.	23656296
Activity (binding)	= 30 %	Agonist activity at biotinylated REV-ERBalpha (unknown origin) assessed as increase in biotinylated NCOR peptide recruitment at 10 mM after 1 hr by FRET assay relative to control	ChEMBL.	23656296
Cp (ADMET)	= 0.53 uM	Plasma concentration in C57BL/6 mouse at 10 mg/kg, ip measured after 2 hrs by LC-MS/MS analysis	ChEMBL.	22633688
EC50 (functional)	= 0.7 uM	Agonist activity at Rev-Erbalpha expressed in HEK293 cells coexpressing BamII promoter assessed as repression of transcription after 24 hrs by dual-Glo luciferase assay	ChEMBL.	22633688
EC50 (binding)	> 50 uM	Agonist activity at biotinylated REV-ERBalpha (unknown origin) assessed as increase in biotinylated NCOR peptide recruitment after 1 hr by FRET assay	ChEMBL.	23656296
IC50 (binding)	= 670 nM	Increased REV-ERB-alpha LBD dependent repressor activity in HEK293 cell reporter assay	ChEMBL.	22460951
IC50 (binding)	= 670 nM	Agonist activity at Rev-Erbalpha expressed in HEK293 cells coexpressing Gal4 ligand binding domain assessed as inhibition of transcription after 24 hrs by dual-Glo luciferase assay	ChEMBL.	22633688
IC50 (functional)	= 710 nM	REV-ERB-alpha mediated transcriptional suppression at Bmal1 promoter in HEK293 cell reporter assay	ChEMBL.	22460951
IC50 (binding)	= 800 nM	Increased REV-ERB-beta LBD dependent repressor activity in HEK293 cell reporter assay	ChEMBL.	22460951
IC50 (binding)	= 6.3 uM	Binding affinity to LXRalpha (unknown origin) by radioligand displacement assay	ChEMBL.	23656296
Inhibition (binding)		Effect on ERR3(NR3B3) dependent reporter activity in HEK293 cells at 20 uM	ChEMBL.	22460951
Inhibition (binding)		Effect on CAR(NR1I3) dependent reporter activity in HEK293 cells at 20 uM	ChEMBL.	22460951
Inhibition (binding)		Effect on RARB(NR1B2) dependent reporter activity in HEK293 cells at 20 uM	ChEMBL.	22460951
Inhibition (binding)		Effect on BAR(NR1H4) dependent reporter activity in HEK293 cells at 20 uM	ChEMBL.	22460951
Inhibition (binding)		Effect on RORB(NR1F2) dependent reporter activity in HEK293 cells at 20 uM	ChEMBL.	22460951
Inhibition (binding)		Effect on THRA(NR1A1) dependent reporter activity in HEK293 cells at 20 uM	ChEMBL.	22460951
Inhibition (binding)		Effect on THRB(NR1A2) dependent reporter activity in HEK293 cells at 20 uM	ChEMBL.	22460951
Inhibition (binding)		Effect on ERR1(NR3B1) dependent reporter activity in HEK293 cells at 20 uM	ChEMBL.	22460951
Inhibition (binding)		Effect on GFRP1(NR4A1) dependent reporter activity in HEK293 cells at 20 uM	ChEMBL.	22460951
Inhibition (binding)		Effect on HNF4A(NR2A1) dependent reporter activity in HEK293 cells at 20 uM	ChEMBL.	22460951
Inhibition (binding)		Effect on ESR2(NR3A2) dependent reporter activity in HEK293 cells at 20 uM	ChEMBL.	22460951
Inhibition (binding)		Effect on RORA(NR1F1) dependent reporter activity in HEK293 cells at 20 uM	ChEMBL.	22460951
Inhibition (binding)		Effect on PPARG(NR1C3) dependent reporter activity in HEK293 cells at 20 uM	ChEMBL.	22460951
Inhibition (binding)		Effect on PXR(NR1I2) dependent reporter activity in HEK293 cells at 20 uM	ChEMBL.	22460951
Inhibition (binding)		Effect on PGR(NR3C3) dependent reporter activity in HEK293 cells at 20 uM	ChEMBL.	22460951
Inhibition (binding)		Effect on SHP(NR0B2) dependent reporter activity in HEK293 cells at 20 uM	ChEMBL.	22460951
Inhibition (binding)		Effect on TFCOUP1(NR2F1) dependent reporter activity in HEK293 cells at 20 uM	ChEMBL.	22460951
Inhibition (binding)		Effect on PPARA(NR1C1) dependent reporter activity in HEK293 cells at 20 uM	ChEMBL.	22460951
Inhibition (binding)		Effect on NOR1(NR4A3) dependent reporter activity in HEK293 cells at 20 uM	ChEMBL.	22460951
Inhibition (binding)		Effect on NURR1(NR4A2) dependent reporter activity in HEK293 cells at 20 uM	ChEMBL.	22460951
Inhibition (binding)		Effect on ERR2(NR3B2) dependent reporter activity in HEK293 cells at 20 uM	ChEMBL.	22460951
Inhibition (binding)		Effect on RARA(NR1B1) dependent reporter activity in HEK293 cells at 20 uM	ChEMBL.	22460951
Inhibition (binding)		Effect on LXRB(NR1H2) dependent reporter activity in HEK293 cells at 20 uM	ChEMBL.	22460951
Inhibition (binding)		Effect on SF1(NR5A1) dependent reporter activity in HEK293 cells at 20 uM	ChEMBL.	22460951
Inhibition (binding)		Effect on RORG(NR1F3) dependent reporter activity in HEK293 cells at 20 uM	ChEMBL.	22460951
Inhibition (binding)		Effect on PPARD(NR1C2) dependent reporter activity in HEK293 cells at 20 uM	ChEMBL.	22460951
Inhibition (binding)		Effect on HNF4G(NR2A2) dependent reporter activity in HEK293 cells at 20 uM	ChEMBL.	22460951
Inhibition (binding)		Effect on RXRA(NR2B1) dependent reporter activity in HEK293 cells at 20 uM	ChEMBL.	22460951
Inhibition (binding)		Effect on VDR(NR1I1) dependent reporter activity in HEK293 cells at 20 uM	ChEMBL.	22460951
Inhibition (binding)		Effect on ESR1(NR3A1) dependent reporter activity in HEK293 cells at 20 uM	ChEMBL.	22460951
Inhibition (binding)		Effect on CPF(NR5A2) dependent reporter activity in HEK293 cells at 20 uM	ChEMBL.	22460951
Inhibition (binding)		Effect on RXRB(NR2B2) dependent reporter activity in HEK293 cells at 20 uM	ChEMBL.	22460951
Inhibition (binding)		Effect on MCR(NR3C2) dependent reporter activity in HEK293 cells at 20 uM	ChEMBL.	22460951
Inhibition (binding)		Effect on DAX1(NR0B1) dependent reporter activity in HEK293 cells at 20 uM	ChEMBL.	22460951
Inhibition (binding)		Effect on AR(NR3C4) dependent reporter activity in HEK293 cells at 20 uM	ChEMBL.	22460951
Inhibition (binding)		Effect on GCNF(NR6A1) dependent reporter activity in HEK293 cells at 20 uM	ChEMBL.	22460951
Inhibition (binding)		Effect on TFCOUP2(NR2F2) dependent reporter activity in HEK293 cells at 20 uM	ChEMBL.	22460951
Inhibition (binding)		Effect on GCR(NR3C1) dependent reporter activity in HEK293 cells at 20 uM	ChEMBL.	22460951
Inhibition (binding)		Effect on RARG(NR1B3) dependent reporter activity in HEK293 cells at 20 uM	ChEMBL.	22460951
Inhibition (binding)		Effect on RXRG(NR2B3) dependent reporter activity in HEK293 cells at 20 uM	ChEMBL.	22460951
Inhibition (binding)		Agonist activity at Rev-Erbalpha expressed in HEK293 cells coexpressing Gal4 ligand binding domain assessed as inhibition of transcription after 24 hrs by dual-Glo luciferase assay	ChEMBL.	22633688
Inhibition (binding)		Effect on TR4(NR2C2) dependent reporter activity in HEK293 cells at 20 uM	ChEMBL.	22460951
Inhibition (binding)		Effect on TR2(NR2C1) dependent reporter activity in HEK293 cells at 20 uM	ChEMBL.	22460951
Inhibition (binding)		Effect on TLX(NR2E1) dependent reporter activity in HEK293 cells at 20 uM	ChEMBL.	22460951
Inhibition (binding)		Effect on PNR(NR2E3) dependent reporter activity in HEK293 cells at 20 uM	ChEMBL.	22460951
Inhibition (binding)		Effect on EAR2(NR2F6) dependent reporter activity in HEK293 cells at 20 uM	ChEMBL.	22460951
Kd (binding)	= 800 nM	Dissociation constant for binding to REV-ERB-alpha by circular dichroism	ChEMBL.	22460951
NcoR1_recruitment (functional)		Recruitment of co-repressor NcoR1 to REV-ERB-alpha	ChEMBL.	22460951
Ratio (functional)	= 0.35	Agonist activity at Rev-Erbalpha expressed in HEK293 cells coexpressing BamII promoter assessed as repression of transcription at 10 uM after 24 hrs by dual-Glo luciferase assay relative to control	ChEMBL.	22633688
Time (binding)	= 1.3 hr	Agonist activity at REV-ERBalpha in human U2OS cells assessed as delay of peak of second cycle at 20 uM by luciferase reporter gene assay relative to DMSO-treated control	ChEMBL.	23656296

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: CHEMBL1961796

Bibliographic References

3 literature references were collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1590476