TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 363.406 | Formula: C22H21NO4
H donors: 0 H acceptors: 2 LogP: 4.06 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CCC1Cc2cc(ccc2c2n1c1ccc(cc1c2)OC(=O)C)OC(=O)C
InChi: 1S/C22H21NO4/c1-4-17-9-15-10-18(26-13(2)24)5-7-20(15)22-12-16-11-19(27-14(3)25)6-8-21(16)23(17)22/h5-8,10-12,17H,4,9H2,1-3H3
InChiKey: WGGAULMDUIDUGU-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

No curated genes were found associated with this compound

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
Trypanosoma cruzi	metacaspase, putative	0.0373	0.1935	0.1935
Echinococcus multilocularis	apoptotic protease activating factor 1	0.0413	0.2326	0.2326
Echinococcus granulosus	cathepsin b	0.0181	0.0067	0.0067
Echinococcus multilocularis	caspase 8	0.0373	0.1935	0.1935
Mycobacterium tuberculosis	Proteasome beta subunit PrcB; assembles with alpha subunit PrcA.	0.12	1	0.5
Schistosoma mansoni	hypothetical protein	0.0413	0.2326	0.2326
Plasmodium falciparum	metacaspase 1	0.0373	0.1935	0.1935
Echinococcus multilocularis	cathepsin b	0.0181	0.0067	0.0067
Echinococcus granulosus	caspase	0.0734	0.5458	0.5458
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0373	0.1935	0.1935
Brugia malayi	cathepsin B-like cysteine proteinase	0.0181	0.0067	0.0067
Trichomonas vaginalis	conserved hypothetical protein	0.0373	0.1935	0.1935
Schistosoma mansoni	proteasome catalytic subunit 3 (T01 family)	0.12	1	1
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0373	0.1935	0.1935
Toxoplasma gondii	ICE family protease (caspase) p20 domain-containing protein	0.0373	0.1935	0.1935
Plasmodium vivax	metacaspase 1, putative	0.0373	0.1935	0.1935
Toxoplasma gondii	ICE family protease (caspase) p20 domain-containing protein	0.0373	0.1935	0.1935
Loa Loa (eye worm)	hypothetical protein	0.0181	0.0067	0.0067
Schistosoma mansoni	caspase-3 (C14 family)	0.0734	0.5458	0.5458
Echinococcus multilocularis	proteasome (prosome, macropain)	0.12	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0373	0.1935	0.1935
Plasmodium falciparum	metacaspase-like protein	0.0373	0.1935	0.1935
Trypanosoma brucei	metacaspase MCA3	0.0373	0.1935	0.1935
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0373	0.1935	0.1935
Echinococcus granulosus	apoptotic protease activating factor 1	0.0413	0.2326	0.2326
Trypanosoma brucei	Metacaspase-4	0.0373	0.1935	0.1935
Loa Loa (eye worm)	proteasome A-type and B-type family protein	0.12	1	1
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0373	0.1935	0.1935
Trypanosoma brucei	metacaspase 5, putative	0.0373	0.1935	0.1935
Trypanosoma brucei	metacaspase	0.0373	0.1935	0.1935
Leishmania major	proteasome beta 5 subunit, putative	0.12	1	1
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0373	0.1935	0.1935
Trichomonas vaginalis	Family T1, proteasome beta subunit, threonine peptidase	0.12	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0373	0.1935	0.1935
Giardia lamblia	Proteasome subunit beta type 5 precursor	0.12	1	0.5
Trypanosoma cruzi	proteasome subunit beta type-5, putative	0.12	1	1
Loa Loa (eye worm)	hypothetical protein	0.0785	0.5955	0.5955
Echinococcus granulosus	caspase 3	0.0362	0.1829	0.1829
Trypanosoma cruzi	metacaspase 5, putative	0.0373	0.1935	0.1935
Echinococcus multilocularis	caspase 3	0.0362	0.1829	0.1829
Trypanosoma cruzi	metacaspase, putative	0.0373	0.1935	0.1935
Onchocerca volvulus		0.0413	0.2326	0.3905
Plasmodium vivax	hypothetical protein, conserved	0.0373	0.1935	0.1935
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0181	0.0067	0.0067
Echinococcus granulosus	caspase 2	0.0785	0.5955	0.5955
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0373	0.1935	0.1935
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0181	0.0067	0.0067
Trichomonas vaginalis	conserved hypothetical protein	0.0373	0.1935	0.1935
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0373	0.1935	0.1935
Entamoeba histolytica	proteasome subunit beta type 5 precursor, putative	0.12	1	1
Brugia malayi	Cell death protein 3 precursor	0.0785	0.5955	0.5955
Trypanosoma cruzi	metacaspase, putative	0.0373	0.1935	0.1935
Echinococcus granulosus	cathepsin b	0.0181	0.0067	0.0067
Loa Loa (eye worm)	hypothetical protein	0.0413	0.2326	0.2326
Schistosoma mansoni	caspase-7 (C14 family)	0.0734	0.5458	0.5458
Schistosoma mansoni	subfamily C14A unassigned peptidase (C14 family)	0.0373	0.1935	0.1935
Trypanosoma cruzi	proteasome subunit beta type-5, putative	0.12	1	1
Trypanosoma cruzi	metacaspase, putative	0.0373	0.1935	0.1935
Echinococcus granulosus	caspase 8	0.0373	0.1935	0.1935
Echinococcus multilocularis	caspase 3, apoptosis cysteine peptidase	0.0734	0.5458	0.5458
Schistosoma mansoni	caspase-7 (C14 family)	0.0785	0.5955	0.5955
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0181	0.0067	0.0067
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0181	0.0067	0.0067
Trypanosoma brucei	metacaspase MCA2	0.0373	0.1935	0.1935
Trypanosoma cruzi	metacaspase 5, putative	0.0373	0.1935	0.1935
Echinococcus multilocularis	caspase 2	0.0785	0.5955	0.5955
Trypanosoma brucei	proteasome subunit beta type-5, putative	0.12	1	1
Echinococcus granulosus	caspase 3 apoptosis cysteine peptidase	0.0734	0.5458	0.5458
Echinococcus multilocularis	caspase	0.0734	0.5458	0.5458
Brugia malayi	hypothetical protein	0.0413	0.2326	0.2326
Mycobacterium leprae	proteasome (beta subunit) PrcB	0.12	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.0373	0.1935	0.1935
Echinococcus multilocularis	cathepsin b	0.0181	0.0067	0.0067
Toxoplasma gondii	ICE family protease (caspase) p20 domain-containing protein	0.0373	0.1935	0.1935
Plasmodium vivax	proteasome subunit beta type-5, putative	0.12	1	1
Mycobacterium ulcerans	proteasome PrcB	0.12	1	0.5
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0373	0.1935	0.1935
Trichomonas vaginalis	conserved hypothetical protein	0.0373	0.1935	0.1935
Onchocerca volvulus	Cell death protein 3 homolog	0.0785	0.5955	1
Leishmania major	metacaspase, putative	0.0373	0.1935	0.1935
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0373	0.1935	0.1935
Trichomonas vaginalis	conserved hypothetical protein	0.0373	0.1935	0.1935
Plasmodium falciparum	proteasome subunit beta type-5	0.12	1	1
Toxoplasma gondii	proteasome subunit beta type, putative	0.12	1	1
Brugia malayi	mucosa associated lymphoid tissue lymphoma translocation protein 1	0.0373	0.1935	0.1935
Echinococcus granulosus	proteasome prosome macropain	0.12	1	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0181	0.0067	0.0067

Activities

Activity type	Activity value	Assay description	Source	Reference
Effect (functional)	= 18.5	Estrogenic activity in uterotrophic assay in immature mice at 2 ug subcutaneous dose	ChEMBL.	2296015
Effect (functional)	= 25.5	Estrogenic activity in uterotrophic assay in immature mice at 10.0 ug subcutaneous dose	ChEMBL.	2296015
Effect (functional)	= 35.8	Estrogenic activity in uterotrophic assay in immature mice at 50.0 ug subcutaneous dose	ChEMBL.	2296015
Effect (functional)	= 39.5	Estrogenic activity in uterotrophic assay in immature mice at 125 ug subcutaneous dose	ChEMBL.	2296015
Effect (functional)	= 42.6	Estrogenic activity in uterotrophic assay in immature mice at 250 ug subcutaneous dose	ChEMBL.	2296015
Effect (functional)	= 45.7	Estrogenic activity in uterotrophic assay in immature mice at 50.0 ug subcutaneous dose	ChEMBL.	2296015
Effect (functional)	= 51	Estrogenic activity in uterotrophic assay in immature mice at 10.0 ug subcutaneous dose	ChEMBL.	2296015
Effect (functional)	= 52.3	Estrogenic activity in uterotrophic assay in immature mice at 2 ug subcutaneous dose	ChEMBL.	2296015
Effect (functional)	= 53.4	Estrogenic activity in uterotrophic assay in immature mice at 250 ug subcutaneous dose	ChEMBL.	2296015
Effect (functional)	= 18.5	Estrogenic activity in uterotrophic assay in immature mice at 2 ug subcutaneous dose	ChEMBL.	2296015
Effect (functional)	= 25.5	Estrogenic activity in uterotrophic assay in immature mice at 10.0 ug subcutaneous dose	ChEMBL.	2296015
Effect (functional)	= 35.8	Estrogenic activity in uterotrophic assay in immature mice at 50.0 ug subcutaneous dose	ChEMBL.	2296015
Effect (functional)	= 39.5	Estrogenic activity in uterotrophic assay in immature mice at 125 ug subcutaneous dose	ChEMBL.	2296015
Effect (functional)	= 42.6	Estrogenic activity in uterotrophic assay in immature mice at 250 ug subcutaneous dose	ChEMBL.	2296015
Effect (functional)	= 45.7	Estrogenic activity in uterotrophic assay in immature mice at 50.0 ug subcutaneous dose	ChEMBL.	2296015
Effect (functional)	= 51	Estrogenic activity in uterotrophic assay in immature mice at 10.0 ug subcutaneous dose	ChEMBL.	2296015
Effect (functional)	= 52.3	Estrogenic activity in uterotrophic assay in immature mice at 2 ug subcutaneous dose	ChEMBL.	2296015
Effect (functional)	= 53.4	Estrogenic activity in uterotrophic assay in immature mice at 250 ug subcutaneous dose	ChEMBL.	2296015
Inhibition (functional)	= 7.2 %	Inhibition of 0.4 ug estrone-stimulated uterine growth in mice at 2 ug subcutaneous dose	ChEMBL.	2296015
Inhibition (functional)	= 7.2 %	Inhibition of 0.4 ug estrone-stimulated uterine growth in mice at 2 ug subcutaneous dose	ChEMBL.	2296015
Inhibition (functional)	= 12.2 %	Inhibition of 0.4 ug estrone-stimulated uterine growth in mice at 10.0 ug subcutaneous dose	ChEMBL.	2296015
Inhibition (functional)	= 12.2 %	Inhibition of 0.4 ug estrone-stimulated uterine growth in mice at 10.0 ug subcutaneous dose	ChEMBL.	2296015
Inhibition (functional)	= 22 %	Inhibition of testosterone-stimulated seminal vesicle growth in castrated mice at 10.0 ug	ChEMBL.	2296015
Inhibition (functional)	= 22 %	Inhibition of testosterone-stimulated seminal vesicle growth in castrated mice at 10.0 ug	ChEMBL.	2296015
Inhibition (functional)	= 25.9 %	Inhibition of 0.4 ug estrone-stimulated uterine growth in mice at 50.0 ug subcutaneous dose; p<0.01	ChEMBL.	2296015
Inhibition (functional)	= 25.9 %	Inhibition of 0.4 ug estrone-stimulated uterine growth in mice at 50.0 ug subcutaneous dose; p<0.01	ChEMBL.	2296015
Inhibition (functional)	= 34.1 %	Inhibition of 0.4 ug estrone-stimulated uterine growth in mice at 250 ug subcutaneous dose	ChEMBL.	2296015
Inhibition (functional)	= 34.1 %	Inhibition of 0.4 ug estrone-stimulated uterine growth in mice at 250 ug subcutaneous dose	ChEMBL.	2296015
Inhibition (functional)	= 42 %	Inhibition of 0.4 ug estrone-stimulated uterine growth in mice at 125 ug subcutaneous dose; p<0.01	ChEMBL.	2296015
Inhibition (functional)	= 42 %	Inhibition of 0.4 ug estrone-stimulated uterine growth in mice at 125 ug subcutaneous dose; p<0.01	ChEMBL.	2296015
Inhibition (functional)	< 67 %	Inhibition of testosterone-stimulated seminal vesicle growth in castrated mice at 100 ug	ChEMBL.	2296015
Inhibition (functional)	= 67 %	Inhibition of testosterone-stimulated seminal vesicle growth in castrated mice supplemented with 0.3 mg of TP at 1000.0 ug	ChEMBL.	2296015
Inhibition (functional)	< 67 %	Inhibition of testosterone-stimulated seminal vesicle growth in castrated mice at 100 ug	ChEMBL.	2296015
Inhibition (functional)	= 67 %	Inhibition of testosterone-stimulated seminal vesicle growth in castrated mice supplemented with 0.3 mg of TP at 1000.0 ug	ChEMBL.	2296015
Inhibition (functional)	< 77 %	Inhibition of testosterone-stimulated seminal vesicle growth in castrated mice at 1000 ug	ChEMBL.	2296015
Inhibition (functional)	< 77 %	Inhibition of testosterone-stimulated seminal vesicle growth in castrated mice at 1000 ug	ChEMBL.	2296015
RBA (binding)	= 0.23	Relative binding affinity(RBA) for 50% displacement of [3H]-mibolerone from Androgen receptor compared to testorone	ChEMBL.	2296015
RBA (binding)	= 17	Relative binding affinity(RBA) for 50% displacement of [3H]-estradiol from Estrogen receptor compared to 17-beta-estradiol	ChEMBL.	2296015
RBA (binding)	= 0.13	Relative binding affinity(RBA) as ratio of progesterone and compound required to displace [3H]-org 2058 binding to Progesterone receptor by 50%	ChEMBL.	2296015
RBA (binding)	= 0.23	Relative binding affinity(RBA) for 50% displacement of [3H]-mibolerone from Androgen receptor compared to testorone	ChEMBL.	2296015
RBA (binding)	= 17	Relative binding affinity(RBA) for 50% displacement of [3H]-estradiol from Estrogen receptor compared to 17-beta-estradiol	ChEMBL.	2296015
Relative seminal vesicle weight (functional)	= 38.3	Relative effect on seminal vesicle weight in adult and castrated mice at 1000 ug dose	ChEMBL.	2296015
Relative seminal vesicle weight (functional)	= 54.5	Relative effect on seminal vesicle weight in adult and castrated mice at 100 ug dose	ChEMBL.	2296015
Relative seminal vesicle weight (functional)	= 132	Relative effect on seminal vesicle weight in adult and castrated mice at 10 ug dose	ChEMBL.	2296015
Relative seminal vesicle weight (functional)	= 187.4	Relative effect on seminal vesicle weight in adult and castrated mice supplemented with 0.3 mg TP at 1000 ug dose	ChEMBL.	2296015
T/C (functional)	= 2 %	Effect on [3H]-thymidine incorporation into MCF-7 human breast cancer cells at 1x10E-5 M	ChEMBL.	2296015
T/C (functional)	= 2 %	Effect on [3H]-thymidine incorporation into MCF-7 human breast cancer cells at 1x10E-5 M	ChEMBL.	2296015
T/C (functional)	= 4 %	Cytostatic effect on hormone-independent MDA-MB 231 human breast cancer cell proliferation at 1x10E-5 M	ChEMBL.	2296015
T/C (functional)	= 4 %	Cytostatic effect on hormone-independent MDA-MB 231 human breast cancer cell proliferation at5x10E-6M	ChEMBL.	2296015
T/C (functional)	= 4 %	Effect on [3H]-thymidine incorporation into MDA-MB 231 human breast cancer cells at 1x10E-5 M	ChEMBL.	2296015
T/C (functional)	= 4 %	Effect on [3H]-thymidine incorporation into MDA-MB 231 human breast cancer cells at 5x10E-6M	ChEMBL.	2296015
T/C (functional)	= 4 %	Effect on [3H]-thymidine incorporation into MCF-7 human breast cancer cells at 5x10E-6M	ChEMBL.	2296015
T/C (functional)	= 4 %	Cytostatic effect on hormone-independent MDA-MB 231 human breast cancer cell proliferation at 1x10E-5 M	ChEMBL.	2296015
T/C (functional)	= 4 %	Cytostatic effect on hormone-independent MDA-MB 231 human breast cancer cell proliferation at5x10E-6M	ChEMBL.	2296015
T/C (functional)	= 4 %	Effect on [3H]-thymidine incorporation into MDA-MB 231 human breast cancer cells at 1x10E-5 M	ChEMBL.	2296015
T/C (functional)	= 4 %	Effect on [3H]-thymidine incorporation into MDA-MB 231 human breast cancer cells at 5x10E-6M	ChEMBL.	2296015
T/C (functional)	= 4 %	Effect on [3H]-thymidine incorporation into MCF-7 human breast cancer cells at 5x10E-6M	ChEMBL.	2296015
T/C (functional)	= 8 %	Effect on hormone-dependent MCF-7 human breast cancer cell proliferation at 1x10E-5 M	ChEMBL.	2296015
T/C (functional)	= 8 %	Effect on hormone-dependent MCF-7 human breast cancer cell proliferation at 1x10E-5 M	ChEMBL.	2296015
T/C (functional)	= 10 %	Effect on hormone-dependent MCF-7 human breast cancer cell proliferation at 5x10E-6M	ChEMBL.	2296015
T/C (functional)	= 10 %	Effect on hormone-dependent MCF-7 human breast cancer cell proliferation at 5x10E-6M	ChEMBL.	2296015
T/C (functional)	= 25 %	Effect on [3H]-thymidine incorporation into MCF-7 human breast cancer cells at 1x10E-6M	ChEMBL.	2296015
T/C (functional)	= 25 %	Effect on [3H]-thymidine incorporation into MCF-7 human breast cancer cells at 1x10E-6M	ChEMBL.	2296015
T/C (functional)	= 45 %	Effect on [3H]-thymidine incorporation into MDA-MB 231 human breast cancer cells at 1x10E-6M	ChEMBL.	2296015
T/C (functional)	= 45 %	Effect on hormone-dependent MCF-7 human breast cancer cell proliferation at 1x10E-6M	ChEMBL.	2296015
T/C (functional)	= 45 %	Effect on [3H]-thymidine incorporation into MDA-MB 231 human breast cancer cells at 1x10E-6M	ChEMBL.	2296015
T/C (functional)	= 45 %	Effect on hormone-dependent MCF-7 human breast cancer cell proliferation at 1x10E-6M	ChEMBL.	2296015
T/C (functional)	= 63 %	Effect on [3H]-thymidine incorporation into MCF-7 human breast cancer cells at 1x10E-7M	ChEMBL.	2296015
T/C (functional)	= 63 %	Effect on [3H]-thymidine incorporation into MCF-7 human breast cancer cells at 1x10E-7M	ChEMBL.	2296015
T/C (functional)	= 74 %	Cytostatic effect on hormone-independent MDA-MB 231 human breast cancer cell proliferation at 1x10E-6M	ChEMBL.	2296015
T/C (functional)	= 74 %	Cytostatic effect on hormone-independent MDA-MB 231 human breast cancer cell proliferation at 1x10E-6M	ChEMBL.	2296015
T/C (functional)	= 80 %	Effect on hormone-dependent MCF-7 human breast cancer cell proliferation at 1x10E-7M	ChEMBL.	2296015
T/C (functional)	= 80 %	Effect on hormone-dependent MCF-7 human breast cancer cell proliferation at 1x10E-7M	ChEMBL.	2296015

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: CHEMBL290451

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 59917