TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 359.461 | Formula: C24H25NO2
H donors: 1 H acceptors: 3 LogP: 4.62 Rotable bonds: 1
Rule of 5 violations (Lipinski): 1
SMILES: Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C/C(=C\c1ccccn1)/C2=O)C
InChi: 1S/C24H25NO2/c1-24-10-9-20-19-8-6-18(26)13-15(19)5-7-21(20)22(24)14-16(23(24)27)12-17-4-2-3-11-25-17/h2-4,6,8,11-13,20-22,26H,5,7,9-10,14H2,1H3/b16-12+/t20-,21-,22+,24+/m1/s1
InChiKey: RDLNZACEZKOJKR-DRWGQBGDSA-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
Echinococcus multilocularis	inositol monophosphatase 1	0.0039	0.0264	0.0264
Echinococcus granulosus	neuroligin	0.0127	0.1329	0.1502
Loa Loa (eye worm)	hypothetical protein	0.0751	0.8852	1
Brugia malayi	Carboxylesterase family protein	0.0751	0.8852	1
Brugia malayi	Carboxylesterase family protein	0.0751	0.8852	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0052	0.0433	0.0489
Loa Loa (eye worm)	hypothetical protein	0.0127	0.1329	0.1502
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0127	0.1329	1
Trichomonas vaginalis	inositol monophosphatase, putative	0.0039	0.0264	0.1764
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0039	0.0264	0.1764
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.002	0.0036	0.0036
Echinococcus multilocularis	chaperonin containing TCP1, subunit 2 (beta)	0.0023	0.0082	0.0082
Echinococcus granulosus	chaperonin containing TCP1 subunit 2 beta	0.0023	0.0082	0.0093
Entamoeba histolytica	T-complex protein 1 beta subunit, putative	0.0023	0.0082	0.2019
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0039	0.0264	0.1764
Brugia malayi	exodeoxyribonuclease III family protein	0.002	0.0036	0.0041
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0127	0.1329	1
Echinococcus multilocularis	para nitrobenzyl esterase	0.0127	0.1329	0.1329
Loa Loa (eye worm)	hypothetical protein	0.0127	0.1329	0.1502
Loa Loa (eye worm)	hypothetical protein	0.0458	0.5319	0.6008
Schistosoma mansoni	gliotactin	0.0127	0.1329	0.1502
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0127	0.1329	1
Schistosoma mansoni	chaperonin containing t-complex protein 1 beta subunit tcpb	0.0023	0.0082	0.0093
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.0375	0.0424
Echinococcus granulosus	BC026374 protein S09 family	0.0127	0.1329	0.1502
Trichomonas vaginalis	chaperonin-60kD, ch60, putative	0.0023	0.0082	0.0356
Schistosoma mansoni	ap endonuclease	0.002	0.0036	0.0041
Echinococcus multilocularis	acetylcholinesterase	0.0751	0.8852	0.8852
Loa Loa (eye worm)	carboxylesterase	0.0127	0.1329	0.1502
Brugia malayi	Inositol-1	0.0039	0.0264	0.0299
Plasmodium vivax	T-complex protein 1 subunit beta, putative	0.0023	0.0082	1
Onchocerca volvulus		0.0127	0.1329	0.5
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0039	0.0264	1
Echinococcus multilocularis	muscleblind protein	0.0458	0.5319	0.5319
Echinococcus granulosus	inositol monophosphatase 1	0.0039	0.0264	0.0299
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0127	0.1329	0.1502
Schistosoma mansoni	BC026374 protein (S09 family)	0.0127	0.1329	0.1502
Plasmodium falciparum	T-complex protein 1 subunit beta	0.0023	0.0082	1
Echinococcus granulosus	acetylcholinesterase	0.0751	0.8852	1
Leishmania major	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0039	0.0264	1
Loa Loa (eye worm)	hypothetical protein	0.0127	0.1329	0.1502
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0052	0.0433	0.0489
Loa Loa (eye worm)	carboxylesterase	0.0751	0.8852	1
Trichomonas vaginalis	spcc417.12 protein, putative	0.0127	0.1329	1
Schistosoma mansoni	hypothetical protein	0.0036	0.0232	0.0262
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0048	0.0375	0.0424
Brugia malayi	T-complex protein 1, beta subunit	0.0023	0.0082	0.0093
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0048	0.0375	0.0375
Echinococcus multilocularis	carboxylesterase 5A	0.0751	0.8852	0.8852
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0127	0.1329	1
Onchocerca volvulus		0.0127	0.1329	0.5
Echinococcus granulosus	carboxylesterase 5A	0.0751	0.8852	1
Echinococcus multilocularis	muscleblind protein 1	0.0458	0.5319	0.5319
Loa Loa (eye worm)	hypothetical protein	0.0127	0.1329	0.1502
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0052	0.0433	0.0489
Brugia malayi	Carboxylesterase family protein	0.0127	0.1329	0.1502
Loa Loa (eye worm)	hypothetical protein	0.0458	0.5319	0.6008
Brugia malayi	Carboxylesterase family protein	0.0127	0.1329	0.1502
Echinococcus granulosus	acetylcholinesterase	0.0751	0.8852	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0036	0.0232	0.0262
Loa Loa (eye worm)	hypothetical protein	0.0127	0.1329	0.1502
Loa Loa (eye worm)	inositol-1	0.0039	0.0264	0.0299
Leishmania major	T-complex protein 1, beta subunit, putative	0.0023	0.0082	0.2019
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0127	0.1329	0.1502
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.002	0.0036	0.0041
Treponema pallidum	exodeoxyribonuclease (exoA)	0.002	0.0036	0.5
Echinococcus granulosus	para nitrobenzyl esterase	0.0127	0.1329	0.1502
Mycobacterium leprae	possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ).	0.0035	0.0216	0.5
Schistosoma mansoni	acetylcholinesterase	0.0127	0.1329	0.1502
Mycobacterium ulcerans	carboxylesterase, LipT	0.0127	0.1329	1
Entamoeba histolytica	myo-inositol monophosphatase, putative	0.0039	0.0264	1
Brugia malayi	T-complex protein 1, beta subunit	0.0023	0.0082	0.0093
Toxoplasma gondii	inositol(myo)-1(or 4)-monophosphatase 2, putative	0.0039	0.0264	1
Loa Loa (eye worm)	carboxylesterase	0.0127	0.1329	0.1502
Giardia lamblia	TCP-1 chaperonin subunit beta	0.0023	0.0082	1
Echinococcus multilocularis	neuroligin	0.0127	0.1329	0.1329
Trichomonas vaginalis	chaperonin, putative	0.0023	0.0082	0.0356
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0039	0.0264	1
Loa Loa (eye worm)	hypothetical protein	0.0751	0.8852	1
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0127	0.1329	0.1329
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0048	0.0375	0.0424
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0232	0.0262
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0048	0.0375	0.0375
Mycobacterium tuberculosis	Inositol-1-monophosphatase SuhB	0.0035	0.0216	0.1387
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0127	0.1329	0.1502
Echinococcus granulosus	muscleblind protein	0.0458	0.5319	0.6008
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.002	0.0036	0.0041
Echinococcus multilocularis	acetylcholinesterase	0.0751	0.8852	0.8852
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0433	0.0489
Loa Loa (eye worm)	acetylcholinesterase 1	0.0751	0.8852	1
Brugia malayi	Carboxylesterase family protein	0.0127	0.1329	0.1502
Trypanosoma cruzi	T-complex protein 1, beta subunit, putative	0.0023	0.0082	0.2019
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0127	0.1329	0.1502
Schistosoma mansoni	chaperonin containing t-complex protein 1 beta subunit tcpb	0.0023	0.0082	0.0093
Schistosoma mansoni	inositol monophosphatase	0.0039	0.0264	0.0299
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0127	0.1329	0.1329
Trypanosoma brucei	inositol-1(or 4)-monophosphatase 1, putative	0.0039	0.0264	1
Onchocerca volvulus		0.0127	0.1329	0.5
Brugia malayi	Carboxylesterase family protein	0.0127	0.1329	0.1502
Wolbachia endosymbiont of Brugia malayi	fructose-1,6-bisphosphatase	0.0039	0.0264	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0048	0.0375	0.0424
Brugia malayi	Muscleblind-like protein	0.0458	0.5319	0.6008
Mycobacterium ulcerans	extragenic suppressor protein SuhB	0.0039	0.0264	0.1764
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0048	0.0375	0.0424
Schistosoma mansoni	inositol monophosphatase	0.0039	0.0264	0.0299
Loa Loa (eye worm)	T-complex protein 1	0.0023	0.0082	0.0093
Schistosoma mansoni	chaperonin containing t-complex protein 1 beta subunit tcpb	0.0023	0.0082	0.0093
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0127	0.1329	0.1502
Onchocerca volvulus		0.0127	0.1329	0.5
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0751	0.8852	1
Toxoplasma gondii	t-complex protein beta subunit	0.0023	0.0082	0.2019
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.0375	0.0424
Loa Loa (eye worm)	hypothetical protein	0.0127	0.1329	0.1502
Trypanosoma brucei	T-complex protein 1, beta subunit, putative	0.0023	0.0082	0.2019
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.0375	0.0424
Brugia malayi	hypothetical protein	0.0127	0.1329	0.1502
Loa Loa (eye worm)	hypothetical protein	0.0127	0.1329	0.1502
Onchocerca volvulus		0.0127	0.1329	0.5
Schistosoma mansoni	ap endonuclease	0.002	0.0036	0.0041

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (functional)	= 16 %	Inhibition of 17beta HSD2 in MDA-MB231cells at 10 uM	ChEMBL.	16480268
Inhibition (functional)	= 23 %	Inhibition of 17beta HSD1 in T47D cells at 10 uM	ChEMBL.	16480268

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: CHEMBL1627787

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 1473859