TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 332.399 | Formula: C20H20N4O
H donors: 2 H acceptors: 2 LogP: 2.94 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: Nc1nc2c([nH]1)cc(cc2)C(=O)N1CCCC2[C@@H]1Cc1c2cccc1
InChi: 1S/C20H20N4O/c21-20-22-16-8-7-13(10-17(16)23-20)19(25)24-9-3-6-15-14-5-2-1-4-12(14)11-18(15)24/h1-2,4-5,7-8,10,15,18H,3,6,9,11H2,(H3,21,22,23)/t15?,18-/m0/s1
InChiKey: CKCPVILKBNAHHT-PKHIMPSTSA-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	hydroxysteroid (11-beta) dehydrogenase 1	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Mycobacterium tuberculosis	Probable oxidoreductase	Get druggable targets OG5_132866	All targets in OG5_132866
Mycobacterium ulcerans	short chain dehydrogenase	Get druggable targets OG5_132866	All targets in OG5_132866

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Plasmodium falciparum	steroid dehydrogenase, putative	hydroxysteroid (11-beta) dehydrogenase 1	292 aa	250 aa	24.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	aminopeptidase A (M01 family)	0.0022	0.0092	0.0663
Giardia lamblia	Histone deacetylase	0.0042	0.0693	0.5
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0031	0.0365	0.059
Brugia malayi	hypothetical protein	0.0064	0.1388	0.2165
Loa Loa (eye worm)	hypothetical protein	0.0194	0.5476	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0031	0.0365	0.2104
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0043	0.074	0.1203
Brugia malayi	histone deacetylase 1 (HD1)	0.0042	0.0693	0.1028
Trichomonas vaginalis	histone deacetylase 1, 2 ,3, putative	0.0042	0.0693	0.4635
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0041	0.0685	0.1109
Schistosoma mansoni	leukotriene A4 hydrolase (M01 family)	0.0022	0.0092	0.0663
Trypanosoma brucei	metallo-peptidase, Clan MA(E) Family M1	0.0064	0.1388	1
Leishmania major	hypothetical protein, conserved	0.0031	0.0365	0.2104
Brugia malayi	beta-lactamase family protein	0.0031	0.0365	0.0491
Schistosoma mansoni	hypothetical protein	0.0029	0.0312	0.2251
Leishmania major	histone deacetylase, putative	0.0042	0.0693	0.4635
Mycobacterium ulcerans	aminopeptidase N PepN	0.0064	0.1388	0.1308
Onchocerca volvulus		0.0031	0.0365	0.0448
Toxoplasma gondii	histone deacetylase HDAC2	0.0042	0.0693	1
Brugia malayi	hypothetical protein	0.0022	0.0092	0.0046
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0039	0.0628	0.4528
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0064	0.1388	0.2246
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0039	0.0628	0.4528
Brugia malayi	latrophilin 2 splice variant baaae	0.0029	0.0312	0.0406
Trypanosoma brucei	hypothetical protein, conserved	0.0031	0.0365	0.2104
Plasmodium vivax	histone deacetylase 1, putative	0.0042	0.0693	1
Plasmodium falciparum	histone deacetylase 1	0.0042	0.0693	1
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0365	0.0506
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0365	0.0506
Trypanosoma cruzi	histone deacetylase 1, putative	0.0042	0.0693	0.4635
Loa Loa (eye worm)	histone deacetylase 1	0.0042	0.0693	0.1116
Schistosoma mansoni	Tata binding protein associated factor (M01 family)	0.0022	0.0092	0.0663
Trypanosoma cruzi	hypothetical protein, conserved	0.0031	0.0365	0.2104
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0064	0.1388	0.2246
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0365	0.0506
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0064	0.1388	0.2246
Echinococcus granulosus	histone deacetylase 1	0.0042	0.0693	0.1121
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0031	0.0363	0.0587
Schistosoma mansoni	cytosol alanyl aminopeptidase (M01 family)	0.0064	0.1388	1
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0064	0.1388	0.2246
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0493	0.0745
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0031	0.0365	0.2627
Brugia malayi	Bromodomain containing protein	0.0033	0.0427	0.0593
Leishmania major	aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1	0.0064	0.1388	1
Onchocerca volvulus		0.0031	0.0365	0.0448
Echinococcus multilocularis	histone deacetylase 3	0.0042	0.0693	0.1121
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0685	0.1102
Onchocerca volvulus		0.013	0.3483	0.5571
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0039	0.0628	0.0996
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0039	0.0628	0.1017
Echinococcus granulosus	leukotriene A 4 hydrolase	0.0022	0.0092	0.0149
Brugia malayi	beta-lactamase	0.0031	0.0365	0.0491
Brugia malayi	Peptidase family M1 containing protein	0.0022	0.0092	0.0046
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0693	0.1116
Brugia malayi	Histone deacetylase 1	0.0042	0.0693	0.1028
Brugia malayi	beta-lactamase family protein	0.0031	0.0365	0.0491
Brugia malayi	hypothetical protein	0.013	0.3483	0.5591
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0365	0.0506
Trichomonas vaginalis	penicillin-binding protein, putative	0.0031	0.0365	0.2104
Mycobacterium ulcerans	hypothetical protein	0.0031	0.0365	0.0275
Echinococcus granulosus	histone deacetylase 3	0.0042	0.0693	0.1121
Schistosoma mansoni	family M1 non-peptidase homologue (M01 family)	0.0041	0.0685	0.4937
Echinococcus multilocularis	leukotriene A 4 hydrolase	0.0022	0.0092	0.0149
Toxoplasma gondii	histone deacetylase HDAC3	0.0042	0.0693	1
Leishmania major	aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1	0.0064	0.1388	1
Brugia malayi	TATA binding protein associated factor	0.0022	0.0092	0.0046
Mycobacterium ulcerans	esterase/lipase LipP	0.0031	0.0365	0.0275
Trypanosoma cruzi	metallo-peptidase, clan MA(E), family M1, putative	0.0064	0.1388	1
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0022	0.0092	0.0149
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0031	0.0365	0.2627
Mycobacterium ulcerans	lipase LipD	0.0031	0.0365	0.0275
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0685	0.1102
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0545	0.0841
Echinococcus multilocularis	Peptidase M1, membrane alanine aminopeptidase, N terminal	0.0064	0.1388	0.2246
Mycobacterium leprae	conserved hypothetical protein	0.0031	0.0365	0.5
Brugia malayi	Bromodomain containing protein	0.0065	0.1421	0.2219
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0039	0.0628	0.0923
Schistosoma mansoni	histone deacetylase	0.0042	0.0693	0.499
Trichomonas vaginalis	Clan MA, family M1, aminopeptidase N-like metallopeptidase	0.0064	0.1388	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0031	0.0365	0.2104
Trichomonas vaginalis	esterase, putative	0.0031	0.0365	0.2104
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0031	0.0363	0.0587
Loa Loa (eye worm)	hypothetical protein	0.0043	0.074	0.1203
Brugia malayi	histone deacetylase 3 (HD3)	0.0042	0.0693	0.1028
Brugia malayi	Peptidase family M1 containing protein	0.0064	0.1388	0.2165
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0039	0.0628	0.4528
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0064	0.1388	0.2246
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0365	0.0506
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0064	0.1388	0.2246
Loa Loa (eye worm)	hypothetical protein	0.013	0.3483	0.6298
Trichomonas vaginalis	histone deacetylase, putative	0.0042	0.0693	0.4635
Loa Loa (eye worm)	beta-lactamase	0.0031	0.0365	0.0506
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0052	0.1007	0.1629
Trypanosoma brucei	Aminopeptidase M1, putative	0.0064	0.1388	1
Echinococcus multilocularis	aminopeptidase N	0.0216	0.6179	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0039	0.0628	0.1017
Trypanosoma cruzi	aminopeptidase, putative	0.0064	0.1388	1
Trichomonas vaginalis	Clan MA, family M1, aminopeptidase N-like metallopeptidase	0.0064	0.1388	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0039	0.0628	0.1017
Brugia malayi	Peptidase family M1 containing protein	0.0216	0.6179	1
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0052	0.1007	0.1629
Trichomonas vaginalis	histone deacetylase, putative	0.0042	0.0693	0.4635
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0039	0.0628	0.1017
Trypanosoma brucei	Aminopeptidase M1, putative	0.0064	0.1388	1
Plasmodium vivax	hypothetical protein, conserved	0.0031	0.0365	0.454
Onchocerca volvulus		0.0216	0.6179	1
Loa Loa (eye worm)	peptidase family M1 containing protein	0.0175	0.4883	0.8898
Echinococcus granulosus	aminopeptidase N	0.0216	0.6179	1
Trichomonas vaginalis	histone deacetylase, putative	0.0042	0.0693	0.4635
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0064	0.1388	0.2246
Echinococcus granulosus	beta LACTamase domain containing family member	0.0031	0.0365	0.059
Toxoplasma gondii	ABC1 family protein	0.0031	0.0365	0.454
Mycobacterium ulcerans	beta-lactamase	0.0031	0.0365	0.0275
Loa Loa (eye worm)	hypothetical protein	0.0153	0.418	0.7593
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0365	0.0506
Schistosoma mansoni	histone deacetylase	0.0042	0.0693	0.499
Trypanosoma brucei	histone deacetylase 1	0.0042	0.0693	0.4635
Trichomonas vaginalis	D-aminoacylase, putative	0.0031	0.0365	0.2104
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0064	0.1388	0.2246
Onchocerca volvulus		0.0031	0.0365	0.0448
Trichomonas vaginalis	D-aminoacylase, putative	0.0031	0.0365	0.2104
Trypanosoma cruzi	Aminopeptidase M1, putative	0.0064	0.1388	1
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0031	0.0365	0.0275
Trypanosoma cruzi	metallo-peptidase, Clan MA(E) Family M1	0.0041	0.0685	0.4578
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0031	0.0365	0.0506
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0429	0.0625
Trypanosoma cruzi	histone deacetylase 1, putative	0.0042	0.0693	0.4635
Schistosoma mansoni	bromodomain containing protein	0.0055	0.1104	0.7951
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0043	0.074	0.1105
Leishmania major	histone deacetylase, putative	0.0042	0.0693	0.4635
Entamoeba histolytica	aminopeptidase, putative	0.0064	0.1388	1
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.0064	0.1388	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0043	0.074	0.1105
Trichomonas vaginalis	histone deacetylase 1, 2 ,3, putative	0.0042	0.0693	0.4635
Echinococcus multilocularis	histone deacetylase 1	0.0042	0.0693	0.1121
Onchocerca volvulus		0.0064	0.1388	0.2129
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0022	0.0092	0.0149
Loa Loa (eye worm)	hypothetical protein	0.0061	0.1305	0.2253
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0064	0.1388	0.2246
Loa Loa (eye worm)	aminopeptidase N	0.0064	0.1388	0.2407
Trichomonas vaginalis	histone deacetylase 1, 2 ,3, putative	0.0042	0.0693	0.4635
Mycobacterium ulcerans	short chain dehydrogenase	0.0338	1	1
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0312	0.041
Mycobacterium leprae	Probable lipase LipE	0.0031	0.0365	0.5
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0031	0.0365	0.0491
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0198	0.5621	0.5455
Trichomonas vaginalis	histone deacetylase, putative	0.0042	0.0693	0.4635
Trichomonas vaginalis	histone deacetylase, putative	0.0042	0.0693	0.4635
Loa Loa (eye worm)	histone deacetylase 3	0.0042	0.0693	0.1116
Trichomonas vaginalis	D-aminoacylase, putative	0.0031	0.0365	0.2104
Trichomonas vaginalis	histone deacetylase, putative	0.0042	0.0693	0.4635

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 1322 nM	BindingDB_Patents: In Vitro Inhibition Assay. In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.	ChEMBL.	No reference
IC50 (binding)	= 1322 nM	Homogeneous Time-Resolved Fluorescence (HTRF) Assay	BINDINGDB.	No reference
IC50 (binding)	= 1322 nM	BindingDB_Patents: In Vitro Inhibition Assay. In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.	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: CHEMBL3674374

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 1992681